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 1fbf_1_B DATA FIRST_RESID 5 DATA SEQUENCE AFDTNIVTLT RFVMEQGRKA RGTGEMTQLL NSLCTAVKAI STAVRKAGIA DATA SEQUENCE HXXXXXXXXX XXXXXXXKLD VLSNDLVINV LKSSFATCVL VTEEDKNAII DATA SEQUENCE VEPEKRGKYV VCFDPLDGSS NIDCLVSIGT IFGIYRKNST DEPSEKDALQ DATA SEQUENCE PGRNLVAAGY ALYGSATMLV LAMVNGVNCF MLDPAIGEFI LVDRNVKIKK DATA SEQUENCE KGSIYSINEG YAKEFDPAIT EYIQRKKFPP DNSAPYGARY VGSMVADVHR DATA SEQUENCE TLVYGGIFMY PANKKSPKGK LRLLYECNPM AYVMEKAGGL ATTGKEAVLD DATA SEQUENCE IVPTDIHQRA PIILGSPEDV TELLEIYQKH A 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.659 177.584 0.124 0.000 1.274 5 A CA 0.000 52.073 52.037 0.060 0.000 0.836 5 A CB 0.000 19.040 19.000 0.067 0.000 0.831 6 F N 1.010 120.960 119.950 -0.001 0.000 2.111 6 F HA -0.227 nan 4.527 nan 0.000 0.433 6 F C -2.340 173.461 175.800 0.003 0.000 1.193 6 F CA -0.241 57.759 58.000 0.000 0.000 1.413 6 F CB 0.219 39.219 39.000 -0.000 0.000 2.218 6 F HN 0.078 8.495 8.300 0.194 0.000 0.736 7 D N 4.731 125.251 120.400 0.200 0.000 2.175 7 D HA 0.078 nan 4.640 nan 0.000 0.248 7 D C 0.264 176.587 176.300 0.038 0.000 1.047 7 D CA -0.348 53.674 54.000 0.036 0.000 0.883 7 D CB 1.938 42.774 40.800 0.060 0.000 1.180 7 D HN -0.009 8.549 8.370 0.313 0.000 0.438 8 T N -0.837 113.683 114.554 -0.058 0.000 3.100 8 T HA -0.022 nan 4.350 nan 0.000 0.253 8 T C 0.617 175.340 174.700 0.039 0.000 1.118 8 T CA -0.055 62.037 62.100 -0.013 0.000 1.058 8 T CB -0.171 68.650 68.868 -0.079 0.000 0.953 8 T HN 0.253 8.430 8.240 -0.104 0.000 0.515 9 N N 1.164 119.888 118.700 0.040 0.000 2.757 9 N HA 0.159 nan 4.740 nan 0.000 0.296 9 N C -1.696 173.851 175.510 0.063 0.000 1.874 9 N CA -0.319 52.759 53.050 0.046 0.000 0.885 9 N CB 0.323 38.826 38.487 0.027 0.000 1.242 9 N HN -0.452 8.098 8.380 0.036 -0.149 0.488 10 I N 0.739 121.357 120.570 0.080 0.000 2.452 10 I HA -0.122 nan 4.170 nan 0.000 0.287 10 I C -0.156 176.021 176.117 0.100 0.000 1.079 10 I CA 0.221 61.573 61.300 0.087 0.000 1.387 10 I CB 0.379 38.435 38.000 0.094 0.000 1.404 10 I HN -0.341 7.921 8.210 0.086 0.000 0.522 11 V N 8.833 128.813 119.914 0.110 0.000 2.313 11 V HA 0.093 nan 4.120 nan 0.000 0.252 11 V C -0.019 176.190 176.094 0.192 0.000 1.112 11 V CA -0.763 61.630 62.300 0.155 0.000 0.984 11 V CB -1.821 30.099 31.823 0.163 0.000 1.157 11 V HN 0.493 8.738 8.190 0.092 0.000 0.493 12 T N 3.589 118.255 114.554 0.188 0.000 2.849 12 T HA 0.426 nan 4.350 nan 0.000 0.284 12 T C 0.611 175.465 174.700 0.256 0.000 1.004 12 T CA -1.045 61.176 62.100 0.201 0.000 1.021 12 T CB 1.981 70.932 68.868 0.138 0.000 1.013 12 T HN -0.403 7.934 8.240 0.161 0.000 0.527 13 L N 1.237 122.579 121.223 0.197 0.000 2.042 13 L HA -0.336 nan 4.340 nan 0.000 0.210 13 L C 1.013 177.917 176.870 0.056 0.000 1.076 13 L CA 4.329 59.151 54.840 -0.030 0.000 0.749 13 L CB -0.018 41.746 42.059 -0.492 0.000 0.893 13 L HN 0.081 8.445 8.230 0.224 0.000 0.432 14 T N 0.154 114.737 114.554 0.048 0.000 2.652 14 T HA -0.480 nan 4.350 nan 0.000 0.267 14 T C 1.955 176.707 174.700 0.087 0.000 1.039 14 T CA 4.847 66.974 62.100 0.044 0.000 1.153 14 T CB -0.850 68.039 68.868 0.034 0.000 0.863 14 T HN -0.012 8.260 8.240 0.054 0.000 0.428 15 R N 1.945 122.517 120.500 0.119 0.000 2.094 15 R HA -0.399 nan 4.340 nan 0.000 0.239 15 R C 1.767 178.161 176.300 0.155 0.000 1.137 15 R CA 3.258 59.430 56.100 0.120 0.000 0.943 15 R CB -0.185 30.194 30.300 0.131 0.000 0.850 15 R HN -0.431 7.912 8.270 0.122 0.000 0.433 16 F N -1.058 118.945 119.950 0.088 0.000 2.095 16 F HA -0.371 nan 4.527 nan 0.000 0.298 16 F C 2.626 178.471 175.800 0.075 0.000 1.104 16 F CA 3.512 61.579 58.000 0.112 0.000 1.232 16 F CB 0.152 39.289 39.000 0.229 0.000 0.987 16 F HN -0.142 8.393 8.300 0.392 0.000 0.475 17 V N 0.986 121.033 119.914 0.222 0.000 2.490 17 V HA -0.519 nan 4.120 nan 0.000 0.250 17 V C 1.434 177.503 176.094 -0.042 0.000 1.061 17 V CA 4.429 66.767 62.300 0.064 0.000 1.064 17 V CB -0.731 31.133 31.823 0.069 0.000 0.670 17 V HN 0.277 8.647 8.190 0.300 0.000 0.461 18 M N -3.772 115.816 119.600 -0.020 0.000 2.374 18 M HA -0.310 nan 4.480 nan 0.000 0.264 18 M C 1.576 177.832 176.300 -0.073 0.000 1.067 18 M CA 3.766 59.048 55.300 -0.031 0.000 1.103 18 M CB -0.078 32.520 32.600 -0.004 0.000 1.402 18 M HN -0.395 7.900 8.290 0.023 0.009 0.444 19 E N -2.961 117.152 120.200 -0.145 0.000 2.394 19 E HA -0.074 nan 4.350 nan 0.000 0.191 19 E C 0.028 176.480 176.600 -0.247 0.000 1.044 19 E CA 0.162 56.459 56.400 -0.172 0.000 0.939 19 E CB -0.825 28.775 29.700 -0.167 0.000 1.089 19 E HN -0.512 7.590 8.360 -0.175 0.153 0.456 20 Q N -1.445 118.223 119.800 -0.219 0.000 2.462 20 Q HA 0.198 nan 4.340 nan 0.000 0.194 20 Q C 2.309 178.264 176.000 -0.074 0.000 0.694 20 Q CA 1.057 56.757 55.803 -0.171 0.000 0.873 20 Q CB 1.365 29.988 28.738 -0.192 0.000 1.261 20 Q HN -0.312 7.644 8.270 -0.179 0.207 0.531 21 G N -0.308 108.463 108.800 -0.048 0.000 2.501 21 G HA2 -0.336 nan 3.960 nan 0.000 0.220 21 G HA3 -0.336 nan 3.960 nan 0.000 0.220 21 G C 0.653 175.549 174.900 -0.007 0.000 1.114 21 G CA 2.015 47.111 45.100 -0.008 0.000 0.757 21 G HN 0.486 8.740 8.290 -0.059 0.000 0.559 22 R N 1.004 121.490 120.500 -0.024 0.000 2.064 22 R HA -0.149 nan 4.340 nan 0.000 0.221 22 R C 1.996 178.287 176.300 -0.016 0.000 1.136 22 R CA 2.059 58.149 56.100 -0.016 0.000 0.980 22 R CB -0.412 29.875 30.300 -0.021 0.000 0.876 22 R HN -0.591 7.611 8.270 -0.044 0.042 0.437 23 K N -0.419 119.965 120.400 -0.027 0.000 2.211 23 K HA -0.205 nan 4.320 nan 0.000 0.204 23 K C 1.290 177.884 176.600 -0.010 0.000 1.047 23 K CA 2.499 58.774 56.287 -0.021 0.000 0.935 23 K CB -0.998 31.483 32.500 -0.031 0.000 0.728 23 K HN 0.079 8.305 8.250 -0.042 0.000 0.452 24 A N -1.571 121.245 122.820 -0.006 0.000 2.302 24 A HA 0.022 nan 4.320 nan 0.000 0.219 24 A C -0.499 177.091 177.584 0.011 0.000 1.243 24 A CA -0.883 51.157 52.037 0.005 0.000 0.856 24 A CB 0.085 19.092 19.000 0.013 0.000 0.893 24 A HN -0.375 7.738 8.150 -0.012 0.030 0.491 25 R N -3.451 117.053 120.500 0.006 0.000 3.741 25 R HA -0.325 nan 4.340 nan 0.000 0.292 25 R C -0.005 176.304 176.300 0.015 0.000 1.176 25 R CA 0.271 56.376 56.100 0.008 0.000 0.794 25 R CB -1.356 28.949 30.300 0.007 0.000 1.213 25 R HN -0.022 8.072 8.270 0.001 0.176 0.494 26 G N -1.482 107.330 108.800 0.020 0.000 2.525 26 G HA2 -0.126 nan 3.960 nan 0.000 0.276 26 G HA3 -0.126 nan 3.960 nan 0.000 0.276 26 G C 0.709 175.633 174.900 0.040 0.000 1.388 26 G CA 0.239 45.361 45.100 0.035 0.000 1.050 26 G HN -0.403 7.899 8.290 0.014 -0.003 0.520 27 T N -3.232 111.362 114.554 0.067 0.000 2.674 27 T HA -0.242 nan 4.350 nan 0.000 0.265 27 T C 1.921 176.660 174.700 0.065 0.000 1.039 27 T CA 1.153 63.301 62.100 0.080 0.000 1.150 27 T CB -0.243 68.723 68.868 0.164 0.000 0.864 27 T HN 0.470 8.761 8.240 0.084 0.000 0.427 28 G N 2.146 110.983 108.800 0.061 0.000 2.196 28 G HA2 -0.426 nan 3.960 nan 0.000 0.268 28 G HA3 -0.426 nan 3.960 nan 0.000 0.268 28 G C 0.052 174.988 174.900 0.060 0.000 0.975 28 G CA 0.727 45.854 45.100 0.044 0.000 0.648 28 G HN 0.304 8.631 8.290 0.061 0.000 0.538 29 E N -0.668 119.593 120.200 0.102 0.000 2.099 29 E HA -0.109 nan 4.350 nan 0.000 0.191 29 E C 0.836 177.527 176.600 0.151 0.000 0.962 29 E CA 1.218 57.703 56.400 0.142 0.000 0.826 29 E CB 0.107 29.912 29.700 0.175 0.000 0.788 29 E HN -0.141 8.186 8.360 0.122 0.107 0.461 30 M N -0.214 119.485 119.600 0.166 0.000 2.088 30 M HA -0.383 nan 4.480 nan 0.000 0.256 30 M C 1.641 177.906 176.300 -0.059 0.000 1.071 30 M CA 3.677 58.960 55.300 -0.029 0.000 1.097 30 M CB -0.756 31.828 32.600 -0.027 0.000 1.315 30 M HN -0.606 7.832 8.290 0.245 0.000 0.406 31 T N 0.494 115.038 114.554 -0.017 0.000 2.665 31 T HA -0.434 nan 4.350 nan 0.000 0.268 31 T C 2.350 177.030 174.700 -0.034 0.000 1.035 31 T CA 5.192 67.275 62.100 -0.028 0.000 1.151 31 T CB -0.861 68.006 68.868 -0.002 0.000 0.862 31 T HN 0.325 8.573 8.240 0.013 0.000 0.438 32 Q N 1.176 120.976 119.800 -0.000 0.000 2.167 32 Q HA -0.251 nan 4.340 nan 0.000 0.202 32 Q C 2.080 178.062 176.000 -0.030 0.000 0.970 32 Q CA 3.157 58.965 55.803 0.009 0.000 0.855 32 Q CB -0.567 28.209 28.738 0.063 0.000 0.911 32 Q HN -0.589 7.583 8.270 0.025 0.113 0.438 33 L N 0.671 121.865 121.223 -0.049 0.000 1.961 33 L HA -0.372 nan 4.340 nan 0.000 0.210 33 L C 1.680 178.438 176.870 -0.187 0.000 1.072 33 L CA 3.446 58.219 54.840 -0.111 0.000 0.749 33 L CB -0.041 41.930 42.059 -0.147 0.000 0.889 33 L HN 0.100 8.201 8.230 -0.025 0.114 0.432 34 L N -2.088 119.008 121.223 -0.212 0.000 2.013 34 L HA -0.602 nan 4.340 nan 0.000 0.212 34 L C 2.109 178.840 176.870 -0.230 0.000 1.073 34 L CA 3.431 58.106 54.840 -0.273 0.000 0.753 34 L CB -0.728 41.183 42.059 -0.246 0.000 0.890 34 L HN 0.303 8.422 8.230 -0.184 0.000 0.432 35 N N -1.874 116.738 118.700 -0.146 0.000 2.091 35 N HA -0.428 nan 4.740 nan 0.000 0.193 35 N C 2.032 177.480 175.510 -0.102 0.000 1.021 35 N CA 3.487 56.478 53.050 -0.099 0.000 0.862 35 N CB -0.276 38.182 38.487 -0.049 0.000 1.018 35 N HN 0.405 8.714 8.380 -0.119 0.000 0.429 36 S N 0.696 116.325 115.700 -0.117 0.000 2.368 36 S HA -0.273 nan 4.470 nan 0.000 0.224 36 S C 1.745 176.243 174.600 -0.170 0.000 1.029 36 S CA 3.736 61.862 58.200 -0.123 0.000 0.988 36 S CB -0.148 62.975 63.200 -0.129 0.000 0.838 36 S HN -0.567 7.576 8.310 -0.118 0.096 0.462 37 L N 1.817 122.890 121.223 -0.251 0.000 2.131 37 L HA -0.264 nan 4.340 nan 0.000 0.210 37 L C 1.155 177.876 176.870 -0.249 0.000 1.092 37 L CA 2.926 57.570 54.840 -0.327 0.000 0.759 37 L CB -0.431 41.306 42.059 -0.537 0.000 0.903 37 L HN -0.316 7.671 8.230 -0.263 0.085 0.435 38 C N -2.253 116.920 119.300 -0.213 0.000 2.425 38 C HA -0.356 nan 4.460 nan 0.000 0.277 38 C C 1.898 176.912 174.990 0.040 0.000 1.280 38 C CA 4.818 63.783 59.018 -0.087 0.000 1.744 38 C CB -2.361 25.359 27.740 -0.033 0.000 1.989 38 C HN 0.287 8.374 8.230 -0.234 0.003 0.491 39 T N 2.128 116.676 114.554 -0.010 0.000 2.684 39 T HA -0.349 nan 4.350 nan 0.000 0.267 39 T C 1.503 176.202 174.700 -0.002 0.000 1.036 39 T CA 4.882 66.983 62.100 0.002 0.000 1.148 39 T CB -0.545 68.307 68.868 -0.027 0.000 0.863 39 T HN -0.628 7.488 8.240 -0.053 0.092 0.436 40 A N 0.788 123.582 122.820 -0.042 0.000 1.877 40 A HA -0.241 nan 4.320 nan 0.000 0.216 40 A C 1.731 179.331 177.584 0.028 0.000 1.186 40 A CA 3.268 55.282 52.037 -0.038 0.000 0.620 40 A CB -0.841 18.100 19.000 -0.097 0.000 0.822 40 A HN -0.417 7.686 8.150 -0.079 0.000 0.443 41 V N -0.840 119.116 119.914 0.071 0.000 2.332 41 V HA -0.559 nan 4.120 nan 0.000 0.248 41 V C 2.264 178.519 176.094 0.268 0.000 1.055 41 V CA 4.676 67.112 62.300 0.227 0.000 1.038 41 V CB -1.199 30.735 31.823 0.186 0.000 0.651 41 V HN 0.276 8.468 8.190 0.003 0.000 0.450 42 K N -1.030 119.495 120.400 0.210 0.000 2.025 42 K HA -0.351 nan 4.320 nan 0.000 0.207 42 K C 1.998 178.625 176.600 0.046 0.000 1.049 42 K CA 3.663 60.031 56.287 0.135 0.000 0.933 42 K CB -0.284 32.268 32.500 0.087 0.000 0.714 42 K HN -0.075 8.288 8.250 0.188 0.000 0.438 43 A N -0.500 122.332 122.820 0.021 0.000 1.972 43 A HA -0.202 nan 4.320 nan 0.000 0.219 43 A C 2.310 179.859 177.584 -0.058 0.000 1.169 43 A CA 2.975 55.000 52.037 -0.020 0.000 0.635 43 A CB -0.820 18.167 19.000 -0.023 0.000 0.810 43 A HN -0.283 7.887 8.150 0.034 0.000 0.446 44 I N -1.591 118.932 120.570 -0.077 0.000 2.286 44 I HA -0.511 nan 4.170 nan 0.000 0.245 44 I C 1.705 177.607 176.117 -0.360 0.000 1.104 44 I CA 3.992 65.160 61.300 -0.219 0.000 1.397 44 I CB -0.241 37.611 38.000 -0.247 0.000 1.072 44 I HN 0.209 8.329 8.210 -0.018 0.080 0.417 45 S N 0.008 115.538 115.700 -0.283 0.000 2.374 45 S HA -0.415 nan 4.470 nan 0.000 0.227 45 S C 2.453 176.990 174.600 -0.104 0.000 1.037 45 S CA 4.315 62.413 58.200 -0.170 0.000 1.024 45 S CB -0.200 63.069 63.200 0.116 0.000 0.861 45 S HN 0.074 8.328 8.310 -0.095 0.000 0.456 46 T N 3.249 117.761 114.554 -0.071 0.000 2.737 46 T HA -0.286 nan 4.350 nan 0.000 0.265 46 T C 1.450 176.108 174.700 -0.070 0.000 1.038 46 T CA 4.661 66.728 62.100 -0.055 0.000 1.144 46 T CB -0.396 68.447 68.868 -0.041 0.000 0.866 46 T HN -0.243 7.964 8.240 -0.056 0.000 0.434 47 A N 1.134 123.901 122.820 -0.089 0.000 1.908 47 A HA -0.154 nan 4.320 nan 0.000 0.218 47 A C 1.387 178.919 177.584 -0.087 0.000 1.181 47 A CA 3.156 55.144 52.037 -0.082 0.000 0.627 47 A CB -0.712 18.235 19.000 -0.088 0.000 0.818 47 A HN -0.536 7.554 8.150 -0.101 0.000 0.445 48 V N -2.228 117.609 119.914 -0.129 0.000 2.307 48 V HA -0.291 nan 4.120 nan 0.000 0.245 48 V C 2.579 178.640 176.094 -0.056 0.000 1.045 48 V CA 3.731 65.967 62.300 -0.106 0.000 1.024 48 V CB -0.502 31.216 31.823 -0.176 0.000 0.651 48 V HN -0.232 7.848 8.190 -0.183 0.000 0.449 49 R N -0.508 119.962 120.500 -0.050 0.000 2.152 49 R HA -0.251 nan 4.340 nan 0.000 0.232 49 R C 1.509 177.796 176.300 -0.022 0.000 1.117 49 R CA 2.733 58.819 56.100 -0.023 0.000 0.981 49 R CB 0.099 30.389 30.300 -0.018 0.000 0.870 49 R HN -0.214 7.944 8.270 -0.069 0.070 0.451 50 K N -3.129 117.253 120.400 -0.029 0.000 2.514 50 K HA 0.259 nan 4.320 nan 0.000 0.207 50 K C -0.292 176.295 176.600 -0.023 0.000 1.035 50 K CA -0.779 55.494 56.287 -0.023 0.000 1.113 50 K CB 0.105 32.591 32.500 -0.023 0.000 0.846 50 K HN -0.561 7.650 8.250 -0.038 0.017 0.491 51 A N 0.952 123.756 122.820 -0.026 0.000 1.892 51 A HA -0.230 nan 4.320 nan 0.000 0.218 51 A C 1.739 179.313 177.584 -0.016 0.000 1.188 51 A CA 3.337 55.359 52.037 -0.025 0.000 0.631 51 A CB -0.618 18.367 19.000 -0.025 0.000 0.822 51 A HN 0.163 8.098 8.150 -0.029 0.198 0.447 52 G N -4.242 104.552 108.800 -0.011 0.000 2.848 52 G HA2 -0.144 nan 3.960 nan 0.000 0.208 52 G HA3 -0.144 nan 3.960 nan 0.000 0.208 52 G C 0.076 174.972 174.900 -0.007 0.000 1.152 52 G CA 0.938 46.034 45.100 -0.007 0.000 0.789 52 G HN 0.424 8.707 8.290 -0.011 0.000 0.531 53 I N -2.662 117.902 120.570 -0.010 0.000 4.240 53 I HA 0.177 nan 4.170 nan 0.000 0.331 53 I C -0.199 175.912 176.117 -0.011 0.000 1.381 53 I CA -0.584 60.711 61.300 -0.009 0.000 1.136 53 I CB 0.474 38.468 38.000 -0.010 0.000 1.137 53 I HN -0.351 7.660 8.210 -0.012 0.191 0.411 54 A N -0.697 122.115 122.820 -0.013 0.000 1.942 54 A HA 0.021 nan 4.320 nan 0.000 0.209 54 A C 0.655 178.232 177.584 -0.011 0.000 1.214 54 A CA 1.352 53.381 52.037 -0.013 0.000 0.686 54 A CB 0.770 19.759 19.000 -0.018 0.000 0.871 54 A HN -0.191 7.951 8.150 -0.013 0.000 0.460 73 L N 2.038 123.257 121.223 -0.007 0.000 2.030 73 L HA -0.360 nan 4.340 nan 0.000 0.222 73 L C 0.589 177.455 176.870 -0.006 0.000 1.082 73 L CA 2.715 57.546 54.840 -0.014 0.000 0.785 73 L CB -1.085 40.959 42.059 -0.024 0.000 0.895 73 L HN -0.032 8.193 8.230 -0.008 0.000 0.439 74 D N -3.282 117.122 120.400 0.007 0.000 2.123 74 D HA -0.311 nan 4.640 nan 0.000 0.196 74 D C 2.673 178.987 176.300 0.024 0.000 0.992 74 D CA 3.197 57.210 54.000 0.022 0.000 0.833 74 D CB -1.506 39.310 40.800 0.027 0.000 0.954 74 D HN 0.285 8.659 8.370 0.007 0.000 0.455 75 V N 0.645 120.568 119.914 0.015 0.000 2.295 75 V HA -0.360 nan 4.120 nan 0.000 0.246 75 V C 1.948 178.051 176.094 0.016 0.000 1.049 75 V CA 3.995 66.305 62.300 0.015 0.000 1.024 75 V CB -0.575 31.252 31.823 0.007 0.000 0.648 75 V HN -0.026 8.083 8.190 0.010 0.087 0.447 76 L N -2.210 119.017 121.223 0.006 0.000 2.093 76 L HA -0.498 nan 4.340 nan 0.000 0.208 76 L C 2.124 178.995 176.870 0.002 0.000 1.085 76 L CA 3.526 58.365 54.840 -0.001 0.000 0.755 76 L CB -0.790 41.263 42.059 -0.011 0.000 0.904 76 L HN -0.466 7.766 8.230 0.002 0.000 0.435 77 S N -0.035 115.669 115.700 0.007 0.000 2.370 77 S HA -0.460 nan 4.470 nan 0.000 0.226 77 S C 2.003 176.627 174.600 0.041 0.000 1.033 77 S CA 3.892 62.100 58.200 0.015 0.000 1.011 77 S CB -0.436 62.782 63.200 0.031 0.000 0.852 77 S HN 0.567 8.707 8.310 0.004 0.172 0.457 78 N N 1.383 120.125 118.700 0.070 0.000 2.084 78 N HA -0.287 nan 4.740 nan 0.000 0.190 78 N C 1.672 177.237 175.510 0.092 0.000 1.030 78 N CA 3.241 56.368 53.050 0.128 0.000 0.849 78 N CB -0.066 38.482 38.487 0.101 0.000 1.012 78 N HN -0.230 8.075 8.380 0.054 0.107 0.423 79 D N 0.062 120.489 120.400 0.045 0.000 2.178 79 D HA -0.247 nan 4.640 nan 0.000 0.201 79 D C 2.421 178.718 176.300 -0.005 0.000 0.980 79 D CA 3.342 57.356 54.000 0.023 0.000 0.842 79 D CB -0.348 40.459 40.800 0.010 0.000 0.948 79 D HN 0.032 8.424 8.370 0.035 0.000 0.472 80 L N 0.346 121.559 121.223 -0.017 0.000 2.005 80 L HA -0.248 nan 4.340 nan 0.000 0.207 80 L C 1.497 178.317 176.870 -0.084 0.000 1.072 80 L CA 3.443 58.257 54.840 -0.044 0.000 0.744 80 L CB -0.149 41.886 42.059 -0.040 0.000 0.895 80 L HN -0.290 7.838 8.230 -0.005 0.099 0.433 81 V N -0.063 119.785 119.914 -0.110 0.000 2.343 81 V HA -0.522 nan 4.120 nan 0.000 0.247 81 V C 2.166 178.094 176.094 -0.278 0.000 1.051 81 V CA 4.747 66.890 62.300 -0.261 0.000 1.036 81 V CB -0.931 30.648 31.823 -0.407 0.000 0.654 81 V HN 0.045 8.199 8.190 -0.060 0.000 0.451 82 I N -0.436 120.063 120.570 -0.118 0.000 2.127 82 I HA -0.691 nan 4.170 nan 0.000 0.241 82 I C 1.539 177.612 176.117 -0.073 0.000 1.075 82 I CA 4.621 65.900 61.300 -0.036 0.000 1.334 82 I CB -0.501 37.544 38.000 0.077 0.000 1.040 82 I HN 0.253 8.443 8.210 -0.033 0.000 0.405 83 N N -0.151 118.509 118.700 -0.067 0.000 2.104 83 N HA -0.291 nan 4.740 nan 0.000 0.190 83 N C 2.564 178.008 175.510 -0.110 0.000 1.024 83 N CA 3.327 56.331 53.050 -0.077 0.000 0.853 83 N CB -0.182 38.269 38.487 -0.060 0.000 1.008 83 N HN -0.226 8.123 8.380 -0.052 0.000 0.424 84 V N -3.046 116.794 119.914 -0.123 0.000 2.427 84 V HA -0.215 nan 4.120 nan 0.000 0.248 84 V C 1.455 177.450 176.094 -0.164 0.000 1.051 84 V CA 3.342 65.561 62.300 -0.135 0.000 1.048 84 V CB -1.038 30.704 31.823 -0.134 0.000 0.666 84 V HN 0.039 8.155 8.190 -0.122 0.000 0.456 85 L N -1.063 120.047 121.223 -0.188 0.000 2.017 85 L HA -0.385 nan 4.340 nan 0.000 0.208 85 L C 2.792 179.569 176.870 -0.155 0.000 1.073 85 L CA 2.929 57.660 54.840 -0.181 0.000 0.745 85 L CB -0.510 41.423 42.059 -0.210 0.000 0.894 85 L HN -0.035 8.074 8.230 -0.202 0.000 0.432 86 K N 0.157 120.469 120.400 -0.147 0.000 2.020 86 K HA -0.414 nan 4.320 nan 0.000 0.212 86 K C 2.393 178.795 176.600 -0.330 0.000 1.050 86 K CA 3.786 59.968 56.287 -0.175 0.000 0.929 86 K CB -0.129 32.291 32.500 -0.134 0.000 0.714 86 K HN 0.290 8.463 8.250 -0.128 0.000 0.443 87 S N -1.431 114.073 115.700 -0.327 0.000 2.607 87 S HA -0.069 nan 4.470 nan 0.000 0.224 87 S C 0.559 174.873 174.600 -0.477 0.000 0.969 87 S CA 2.254 60.158 58.200 -0.493 0.000 0.927 87 S CB -0.589 62.461 63.200 -0.251 0.000 0.772 87 S HN -0.384 7.790 8.310 -0.228 0.000 0.533 88 S N 1.871 117.396 115.700 -0.292 0.000 2.489 88 S HA -0.152 nan 4.470 nan 0.000 0.228 88 S C 0.338 174.980 174.600 0.069 0.000 0.995 88 S CA 1.178 59.328 58.200 -0.084 0.000 0.934 88 S CB 0.607 63.772 63.200 -0.058 0.000 0.771 88 S HN -0.523 7.444 8.310 -0.263 0.185 0.522 89 F N -1.059 118.896 119.950 0.008 0.000 3.080 89 F HA -0.355 nan 4.527 nan 0.000 0.292 89 F C -1.188 174.633 175.800 0.036 0.000 0.891 89 F CA 1.050 59.060 58.000 0.017 0.000 1.086 89 F CB -2.667 36.339 39.000 0.010 0.000 1.095 89 F HN -0.370 7.562 8.300 -0.535 0.047 0.633 90 A N -4.848 118.049 122.820 0.128 0.000 2.628 90 A HA 0.306 nan 4.320 nan 0.000 0.267 90 A C -1.590 176.109 177.584 0.191 0.000 1.159 90 A CA -0.216 51.932 52.037 0.185 0.000 0.972 90 A CB 2.366 21.490 19.000 0.208 0.000 1.211 90 A HN -0.474 7.676 8.150 0.034 0.020 0.576 91 T N -5.066 109.549 114.554 0.101 0.000 2.924 91 T HA 0.687 nan 4.350 nan 0.000 0.291 91 T C 0.111 174.854 174.700 0.072 0.000 1.045 91 T CA -1.957 60.206 62.100 0.105 0.000 1.015 91 T CB 2.811 71.718 68.868 0.066 0.000 1.103 91 T HN -0.462 7.809 8.240 0.052 0.000 0.496 92 C N -1.690 117.658 119.300 0.081 0.000 3.276 92 C HA 0.546 nan 4.460 nan 0.000 0.512 92 C C -0.895 174.134 174.990 0.065 0.000 1.376 92 C CA -0.122 58.930 59.018 0.057 0.000 2.319 92 C CB 1.813 29.578 27.740 0.042 0.000 3.330 92 C HN 0.930 9.225 8.230 0.109 0.000 0.596 93 V N 0.677 120.645 119.914 0.090 0.000 2.760 93 V HA 0.712 nan 4.120 nan 0.000 0.309 93 V C -2.571 173.603 176.094 0.133 0.000 1.077 93 V CA -0.373 61.982 62.300 0.092 0.000 0.910 93 V CB 2.953 34.824 31.823 0.079 0.000 1.008 93 V HN -0.802 7.456 8.190 0.112 0.000 0.424 94 L N 4.586 125.889 121.223 0.134 0.000 2.376 94 L HA 0.762 nan 4.340 nan 0.000 0.275 94 L C -1.657 175.258 176.870 0.074 0.000 0.987 94 L CA -1.002 53.964 54.840 0.210 0.000 0.828 94 L CB 2.478 44.718 42.059 0.301 0.000 1.249 94 L HN 0.629 8.821 8.230 0.101 0.098 0.409 95 V N 4.710 124.603 119.914 -0.035 0.000 2.547 95 V HA 0.557 nan 4.120 nan 0.000 0.299 95 V C -1.154 174.587 176.094 -0.589 0.000 1.040 95 V CA -1.109 61.092 62.300 -0.165 0.000 0.913 95 V CB 2.937 34.743 31.823 -0.029 0.000 0.992 95 V HN 0.268 8.482 8.190 0.039 0.000 0.449 96 T N 5.693 119.896 114.554 -0.585 0.000 2.906 96 T HA 0.502 nan 4.350 nan 0.000 0.295 96 T C 0.327 174.608 174.700 -0.698 0.000 1.075 96 T CA -0.954 60.587 62.100 -0.932 0.000 1.005 96 T CB 2.810 71.269 68.868 -0.681 0.000 1.136 96 T HN 0.241 8.314 8.240 -0.278 0.000 0.498 97 E N 2.718 122.402 120.200 -0.859 0.000 2.110 97 E HA -0.297 nan 4.350 nan 0.000 0.193 97 E C 0.453 176.958 176.600 -0.158 0.000 0.988 97 E CA 2.960 59.104 56.400 -0.427 0.000 0.804 97 E CB 0.248 29.793 29.700 -0.257 0.000 0.745 97 E HN 0.122 7.915 8.360 -0.945 0.000 0.458 98 E N -5.179 114.920 120.200 -0.170 0.000 2.494 98 E HA 0.055 nan 4.350 nan 0.000 0.193 98 E C -1.134 175.415 176.600 -0.086 0.000 1.074 98 E CA -0.384 55.958 56.400 -0.096 0.000 0.867 98 E CB -0.517 29.152 29.700 -0.053 0.000 0.924 98 E HN 0.090 8.316 8.360 -0.223 0.000 0.502 99 D N -0.217 120.132 120.400 -0.085 0.000 2.936 99 D HA 0.184 nan 4.640 nan 0.000 0.238 99 D C -0.828 175.503 176.300 0.052 0.000 1.248 99 D CA -0.348 53.629 54.000 -0.037 0.000 0.903 99 D CB 3.182 43.963 40.800 -0.032 0.000 1.544 99 D HN -0.870 7.266 8.370 -0.084 0.184 0.543 100 K N 4.810 125.208 120.400 -0.004 0.000 1.969 100 K HA -0.391 nan 4.320 nan 0.000 0.223 100 K C -0.350 176.358 176.600 0.180 0.000 1.048 100 K CA 3.199 59.504 56.287 0.029 0.000 0.983 100 K CB 0.181 32.674 32.500 -0.011 0.000 0.738 100 K HN 0.541 8.772 8.250 -0.033 0.000 0.446 101 N N -1.795 116.960 118.700 0.092 0.000 2.492 101 N HA 0.044 nan 4.740 nan 0.000 0.289 101 N C -1.039 174.510 175.510 0.065 0.000 1.133 101 N CA -0.656 52.441 53.050 0.078 0.000 0.961 101 N CB 1.101 39.615 38.487 0.045 0.000 1.186 101 N HN -0.326 8.088 8.380 0.056 0.000 0.493 102 A N 0.066 122.914 122.820 0.046 0.000 2.483 102 A HA -0.012 nan 4.320 nan 0.000 0.238 102 A C -0.160 177.445 177.584 0.035 0.000 1.070 102 A CA 0.322 52.377 52.037 0.030 0.000 0.770 102 A CB 0.680 19.696 19.000 0.027 0.000 1.008 102 A HN -0.071 8.287 8.150 0.043 -0.183 0.497 103 I N 2.384 122.980 120.570 0.042 0.000 2.325 103 I HA -0.033 nan 4.170 nan 0.000 0.291 103 I C -1.221 174.927 176.117 0.052 0.000 1.019 103 I CA 0.096 61.425 61.300 0.048 0.000 1.302 103 I CB 1.179 39.218 38.000 0.064 0.000 1.401 103 I HN 0.499 8.734 8.210 0.042 0.000 0.485 104 I N 8.335 128.929 120.570 0.039 0.000 2.315 104 I HA 0.075 nan 4.170 nan 0.000 0.291 104 I C -0.432 175.704 176.117 0.031 0.000 1.006 104 I CA -0.783 60.538 61.300 0.036 0.000 1.265 104 I CB 0.445 38.462 38.000 0.028 0.000 1.387 104 I HN -0.088 8.142 8.210 0.033 0.000 0.475 105 V N 9.900 129.833 119.914 0.032 0.000 2.740 105 V HA -0.124 nan 4.120 nan 0.000 0.303 105 V C -0.266 175.838 176.094 0.017 0.000 1.054 105 V CA 0.266 62.577 62.300 0.018 0.000 1.106 105 V CB 0.660 32.493 31.823 0.016 0.000 0.957 105 V HN 0.545 8.642 8.190 0.039 0.116 0.486 106 E N 5.508 125.714 120.200 0.010 0.000 2.398 106 E HA 0.045 nan 4.350 nan 0.000 0.263 106 E C 0.061 176.679 176.600 0.029 0.000 1.046 106 E CA -0.810 55.601 56.400 0.018 0.000 0.908 106 E CB -0.668 29.042 29.700 0.017 0.000 0.963 106 E HN 0.183 8.543 8.360 0.001 0.000 0.431 107 P HA -0.271 nan 4.420 nan 0.000 0.217 107 P C 1.667 179.004 177.300 0.061 0.000 1.151 107 P CA 2.877 66.000 63.100 0.040 0.000 0.849 107 P CB 0.045 31.762 31.700 0.029 0.000 0.787 108 E N -0.594 119.647 120.200 0.068 0.000 2.130 108 E HA -0.223 nan 4.350 nan 0.000 0.196 108 E C 1.524 178.242 176.600 0.197 0.000 0.998 108 E CA 2.642 59.103 56.400 0.102 0.000 0.806 108 E CB -0.406 29.349 29.700 0.091 0.000 0.738 108 E HN 0.660 9.026 8.360 0.053 0.026 0.459 109 K N -5.307 115.194 120.400 0.168 0.000 2.355 109 K HA 0.150 nan 4.320 nan 0.000 0.198 109 K C -0.563 176.129 176.600 0.153 0.000 1.039 109 K CA -0.747 55.651 56.287 0.184 0.000 1.075 109 K CB 0.989 33.428 32.500 -0.101 0.000 0.870 109 K HN -0.505 7.758 8.250 0.095 0.044 0.540 110 R N -0.634 119.936 120.500 0.117 0.000 2.784 110 R HA -0.247 nan 4.340 nan 0.000 0.266 110 R C 0.110 176.472 176.300 0.102 0.000 1.044 110 R CA 1.226 57.375 56.100 0.082 0.000 1.151 110 R CB 0.691 31.023 30.300 0.053 0.000 1.037 110 R HN -0.703 7.458 8.270 0.113 0.176 0.478 111 G N -0.410 108.431 108.800 0.068 0.000 2.663 111 G HA2 0.264 nan 3.960 nan 0.000 0.299 111 G HA3 0.264 nan 3.960 nan 0.000 0.299 111 G C -1.993 172.894 174.900 -0.021 0.000 1.372 111 G CA 0.091 45.217 45.100 0.043 0.000 0.781 111 G HN -0.402 7.826 8.290 0.057 0.097 0.491 112 K N -2.351 117.960 120.400 -0.149 0.000 2.487 112 K HA 0.066 nan 4.320 nan 0.000 0.192 112 K C -0.647 175.793 176.600 -0.266 0.000 1.027 112 K CA 1.109 57.238 56.287 -0.263 0.000 1.054 112 K CB 0.391 32.648 32.500 -0.406 0.000 0.824 112 K HN 0.088 8.396 8.250 -0.175 -0.163 0.510 113 Y N -2.000 118.329 120.300 0.049 0.000 2.528 113 Y HA 0.472 nan 4.550 nan 0.000 0.335 113 Y C -1.368 174.579 175.900 0.078 0.000 1.093 113 Y CA -1.099 57.039 58.100 0.063 0.000 1.134 113 Y CB 2.858 41.347 38.460 0.048 0.000 1.253 113 Y HN -0.460 7.894 8.280 0.123 0.000 0.478 114 V N 1.105 121.211 119.914 0.320 0.000 2.357 114 V HA 0.519 nan 4.120 nan 0.000 0.284 114 V C -1.549 174.698 176.094 0.256 0.000 1.018 114 V CA -0.542 61.915 62.300 0.262 0.000 0.841 114 V CB 0.586 32.580 31.823 0.286 0.000 0.991 114 V HN 0.579 8.912 8.190 0.406 0.100 0.437 115 V N 7.281 127.330 119.914 0.225 0.000 2.417 115 V HA 0.603 nan 4.120 nan 0.000 0.291 115 V C -1.284 175.005 176.094 0.326 0.000 1.024 115 V CA -1.824 60.611 62.300 0.226 0.000 0.861 115 V CB 1.759 33.687 31.823 0.176 0.000 0.985 115 V HN 0.546 8.870 8.190 0.223 0.000 0.436 116 C N 7.782 127.248 119.300 0.276 0.000 2.281 116 C HA 0.914 nan 4.460 nan 0.000 0.325 116 C C -1.344 173.836 174.990 0.315 0.000 1.282 116 C CA -1.229 57.934 59.018 0.242 0.000 1.640 116 C CB -0.547 27.326 27.740 0.222 0.000 2.288 116 C HN 0.862 9.204 8.230 0.188 0.000 0.507 117 F N 2.554 122.538 119.950 0.058 0.000 2.631 117 F HA 0.692 nan 4.527 nan 0.000 0.308 117 F C -3.046 172.665 175.800 -0.149 0.000 1.097 117 F CA -2.543 55.481 58.000 0.040 0.000 0.952 117 F CB 2.947 41.991 39.000 0.074 0.000 1.307 117 F HN 0.907 8.821 8.300 -0.643 0.000 0.450 118 D N 0.535 121.024 120.400 0.148 0.000 2.462 118 D HA 0.571 nan 4.640 nan 0.000 0.245 118 D C -1.312 175.113 176.300 0.209 0.000 1.122 118 D CA -3.788 50.229 54.000 0.028 0.000 0.864 118 D CB 2.460 43.306 40.800 0.076 0.000 1.098 118 D HN 0.145 8.688 8.370 0.288 0.000 0.541 119 P HA -0.005 nan 4.420 nan 0.000 0.225 119 P C -1.764 175.652 177.300 0.194 0.000 1.156 119 P CA 1.173 64.423 63.100 0.250 0.000 0.787 119 P CB 0.648 32.494 31.700 0.243 0.000 0.802 120 L N -2.461 118.852 121.223 0.151 0.000 2.367 120 L HA 0.139 nan 4.340 nan 0.000 0.263 120 L C -2.596 174.343 176.870 0.115 0.000 1.473 120 L CA 0.020 54.952 54.840 0.153 0.000 0.807 120 L CB 1.229 43.349 42.059 0.101 0.000 0.968 120 L HN -0.848 7.634 8.230 0.123 -0.178 0.520 121 D N 4.354 124.821 120.400 0.111 0.000 2.443 121 D HA -0.025 nan 4.640 nan 0.000 0.239 121 D C 0.733 177.074 176.300 0.069 0.000 1.136 121 D CA 1.443 55.489 54.000 0.077 0.000 0.879 121 D CB 1.164 41.995 40.800 0.051 0.000 1.195 121 D HN -0.214 8.232 8.370 0.127 0.000 0.443 122 G N 3.694 112.529 108.800 0.058 0.000 2.168 122 G HA2 -0.479 nan 3.960 nan 0.000 0.257 122 G HA3 -0.479 nan 3.960 nan 0.000 0.257 122 G C 1.015 175.949 174.900 0.057 0.000 0.997 122 G CA 0.998 46.131 45.100 0.055 0.000 0.708 122 G HN 0.739 9.063 8.290 0.057 0.000 0.520 123 S N 0.380 116.114 115.700 0.057 0.000 2.484 123 S HA -0.360 nan 4.470 nan 0.000 0.250 123 S C 1.960 176.583 174.600 0.038 0.000 0.995 123 S CA 2.750 60.978 58.200 0.047 0.000 0.967 123 S CB -0.506 62.718 63.200 0.040 0.000 0.752 123 S HN -0.115 8.193 8.310 0.061 0.038 0.517 124 S N 2.269 117.994 115.700 0.042 0.000 2.368 124 S HA -0.170 nan 4.470 nan 0.000 0.224 124 S C 1.754 176.376 174.600 0.038 0.000 1.029 124 S CA 2.353 60.577 58.200 0.040 0.000 0.988 124 S CB -0.429 62.800 63.200 0.049 0.000 0.838 124 S HN -0.186 8.070 8.310 0.048 0.082 0.462 125 N N 2.004 120.729 118.700 0.042 0.000 2.609 125 N HA -0.112 nan 4.740 nan 0.000 0.190 125 N C 1.135 176.665 175.510 0.033 0.000 1.157 125 N CA 1.974 55.046 53.050 0.038 0.000 0.918 125 N CB -0.270 38.240 38.487 0.038 0.000 0.978 125 N HN -0.119 8.288 8.380 0.046 0.000 0.448 126 I N 0.635 121.223 120.570 0.030 0.000 2.226 126 I HA -0.448 nan 4.170 nan 0.000 0.245 126 I C 1.502 177.630 176.117 0.018 0.000 1.100 126 I CA 3.569 64.883 61.300 0.023 0.000 1.374 126 I CB -0.219 37.789 38.000 0.014 0.000 1.057 126 I HN -0.785 7.380 8.210 0.031 0.064 0.413 127 D N -0.175 120.235 120.400 0.018 0.000 2.309 127 D HA -0.198 nan 4.640 nan 0.000 0.212 127 D C 0.720 177.030 176.300 0.016 0.000 0.968 127 D CA 2.881 56.890 54.000 0.015 0.000 0.882 127 D CB -0.116 40.694 40.800 0.016 0.000 0.918 127 D HN -0.039 8.324 8.370 0.020 0.019 0.503 128 C N -3.260 116.051 119.300 0.019 0.000 3.336 128 C HA 0.296 nan 4.460 nan 0.000 0.291 128 C C -0.062 174.939 174.990 0.018 0.000 1.363 128 C CA -1.673 57.356 59.018 0.019 0.000 1.737 128 C CB 0.784 28.538 27.740 0.022 0.000 2.274 128 C HN -0.652 7.528 8.230 0.022 0.063 0.663 129 L N -1.072 120.163 121.223 0.019 0.000 3.660 129 L HA -0.433 nan 4.340 nan 0.000 0.440 129 L C -0.275 176.609 176.870 0.023 0.000 1.262 129 L CA 0.546 55.399 54.840 0.021 0.000 0.837 129 L CB -2.804 39.265 42.059 0.016 0.000 1.689 129 L HN -0.293 7.757 8.230 0.019 0.191 0.890 130 V N -0.365 119.564 119.914 0.025 0.000 2.539 130 V HA 0.149 nan 4.120 nan 0.000 0.292 130 V C 0.055 176.169 176.094 0.034 0.000 1.045 130 V CA -0.695 61.618 62.300 0.021 0.000 0.945 130 V CB 1.535 33.367 31.823 0.015 0.000 0.993 130 V HN -0.708 7.498 8.190 0.027 0.000 0.464 131 S N 6.863 122.582 115.700 0.031 0.000 2.552 131 S HA 0.067 nan 4.470 nan 0.000 0.289 131 S C -0.919 173.713 174.600 0.053 0.000 1.304 131 S CA 1.364 59.594 58.200 0.050 0.000 1.063 131 S CB 0.335 63.551 63.200 0.026 0.000 0.848 131 S HN 0.294 8.615 8.310 0.020 0.000 0.499 132 I N -3.271 117.368 120.570 0.116 0.000 3.516 132 I HA 0.961 nan 4.170 nan 0.000 0.302 132 I C -1.510 174.697 176.117 0.150 0.000 1.143 132 I CA -2.551 58.823 61.300 0.124 0.000 1.003 132 I CB 3.810 41.906 38.000 0.159 0.000 1.347 132 I HN -0.441 7.879 8.210 0.183 0.000 0.486 133 G N -3.008 105.878 108.800 0.144 0.000 2.547 133 G HA2 0.239 nan 3.960 nan 0.000 0.291 133 G HA3 0.239 nan 3.960 nan 0.000 0.291 133 G C -2.919 172.049 174.900 0.112 0.000 1.471 133 G CA 0.279 45.352 45.100 -0.046 0.000 0.798 133 G HN -0.576 7.807 8.290 0.155 0.000 0.504 134 T N 2.917 117.525 114.554 0.089 0.000 2.743 134 T HA 0.606 nan 4.350 nan 0.000 0.292 134 T C -0.428 174.383 174.700 0.186 0.000 0.972 134 T CA 0.291 62.523 62.100 0.219 0.000 0.967 134 T CB 0.173 69.222 68.868 0.302 0.000 0.926 134 T HN -0.025 8.134 8.240 -0.134 0.000 0.459 135 I N 6.925 127.588 120.570 0.154 0.000 2.498 135 I HA 0.899 nan 4.170 nan 0.000 0.301 135 I C -1.639 174.545 176.117 0.111 0.000 0.984 135 I CA -1.120 60.194 61.300 0.024 0.000 1.204 135 I CB 2.000 40.007 38.000 0.013 0.000 1.362 135 I HN 0.533 8.850 8.210 0.178 0.000 0.471 136 F N 1.358 121.373 119.950 0.109 0.000 2.619 136 F HA 0.842 nan 4.527 nan 0.000 0.308 136 F C -2.063 173.744 175.800 0.011 0.000 1.097 136 F CA -2.351 55.705 58.000 0.092 0.000 0.953 136 F CB 2.668 41.688 39.000 0.034 0.000 1.287 136 F HN 0.568 8.346 8.300 -0.871 0.000 0.446 137 G N -0.477 108.385 108.800 0.104 0.000 2.513 137 G HA2 0.797 nan 3.960 nan 0.000 0.317 137 G HA3 0.797 nan 3.960 nan 0.000 0.317 137 G C -2.710 172.092 174.900 -0.163 0.000 1.277 137 G CA -1.425 43.594 45.100 -0.136 0.000 0.955 137 G HN 0.744 9.155 8.290 0.202 0.000 0.484 138 I N 3.084 123.499 120.570 -0.260 0.000 2.436 138 I HA 0.717 nan 4.170 nan 0.000 0.289 138 I C -1.784 174.192 176.117 -0.236 0.000 1.010 138 I CA -1.180 60.012 61.300 -0.180 0.000 1.098 138 I CB 3.124 41.032 38.000 -0.154 0.000 1.266 138 I HN 0.680 8.715 8.210 -0.292 0.000 0.434 139 Y N 5.517 125.858 120.300 0.067 0.000 2.496 139 Y HA 0.584 nan 4.550 nan 0.000 0.331 139 Y C -1.629 174.402 175.900 0.218 0.000 1.140 139 Y CA -1.930 56.224 58.100 0.089 0.000 1.166 139 Y CB 3.112 41.609 38.460 0.062 0.000 1.249 139 Y HN 1.067 9.432 8.280 0.141 0.000 0.479 140 R N 0.813 121.541 120.500 0.380 0.000 2.393 140 R HA 0.458 nan 4.340 nan 0.000 0.310 140 R C -1.475 174.893 176.300 0.113 0.000 0.968 140 R CA -1.707 54.544 56.100 0.253 0.000 0.867 140 R CB 2.407 32.821 30.300 0.189 0.000 1.124 140 R HN 0.541 9.023 8.270 0.353 0.000 0.450 141 K N 5.618 126.040 120.400 0.037 0.000 2.378 141 K HA -0.105 nan 4.320 nan 0.000 0.288 141 K C -0.448 176.142 176.600 -0.016 0.000 1.057 141 K CA 0.538 56.828 56.287 0.005 0.000 0.971 141 K CB 0.261 32.757 32.500 -0.006 0.000 0.975 141 K HN 0.205 8.450 8.250 -0.008 0.000 0.475 142 N N 8.038 126.728 118.700 -0.016 0.000 3.112 142 N HA 0.191 nan 4.740 nan 0.000 0.270 142 N C -1.665 173.833 175.510 -0.021 0.000 1.385 142 N CA -0.150 52.890 53.050 -0.017 0.000 0.986 142 N CB -0.916 37.564 38.487 -0.013 0.000 1.261 142 N HN 0.363 8.729 8.380 -0.022 0.000 0.495 143 S N -0.701 114.987 115.700 -0.020 0.000 2.597 143 S HA 0.085 nan 4.470 nan 0.000 0.274 143 S C -0.650 173.940 174.600 -0.017 0.000 1.132 143 S CA -0.331 57.858 58.200 -0.018 0.000 0.835 143 S CB 1.340 64.529 63.200 -0.019 0.000 1.092 143 S HN -0.590 7.660 8.310 -0.022 0.047 0.457 144 T N 0.678 115.223 114.554 -0.014 0.000 3.107 144 T HA 0.138 nan 4.350 nan 0.000 0.249 144 T C -0.797 173.897 174.700 -0.009 0.000 1.096 144 T CA 0.302 62.395 62.100 -0.012 0.000 1.012 144 T CB -0.355 68.507 68.868 -0.010 0.000 0.977 144 T HN 0.324 8.556 8.240 -0.013 0.000 0.527 145 D N 1.081 121.475 120.400 -0.009 0.000 2.507 145 D HA 0.042 nan 4.640 nan 0.000 0.280 145 D C -0.680 175.617 176.300 -0.004 0.000 1.219 145 D CA -1.959 52.037 54.000 -0.006 0.000 1.085 145 D CB 0.343 41.139 40.800 -0.007 0.000 1.134 145 D HN -0.499 7.782 8.370 -0.011 0.082 0.583 146 E N -2.454 117.745 120.200 -0.001 0.000 2.338 146 E HA 0.264 nan 4.350 nan 0.000 0.272 146 E C -1.940 174.661 176.600 0.003 0.000 1.029 146 E CA -2.254 54.147 56.400 0.002 0.000 0.872 146 E CB 0.195 29.897 29.700 0.003 0.000 1.015 146 E HN 0.128 8.486 8.360 -0.002 0.000 0.417 147 P HA -0.095 nan 4.420 nan 0.000 0.264 147 P C -1.544 175.762 177.300 0.011 0.000 1.183 147 P CA 0.639 63.745 63.100 0.011 0.000 0.763 147 P CB 0.478 32.189 31.700 0.018 0.000 0.807 148 S N 3.709 119.414 115.700 0.009 0.000 2.588 148 S HA 0.302 nan 4.470 nan 0.000 0.269 148 S C 0.521 175.125 174.600 0.007 0.000 1.157 148 S CA -1.716 56.488 58.200 0.008 0.000 0.824 148 S CB 2.880 66.081 63.200 0.002 0.000 1.126 148 S HN 0.486 9.096 8.310 0.008 -0.295 0.464 149 E N 1.507 121.712 120.200 0.008 0.000 2.463 149 E HA -0.253 nan 4.350 nan 0.000 0.201 149 E C 1.248 177.840 176.600 -0.013 0.000 1.045 149 E CA 2.501 58.903 56.400 0.004 0.000 0.872 149 E CB -1.048 28.657 29.700 0.007 0.000 0.797 149 E HN 0.566 8.932 8.360 0.010 0.000 0.538 150 K N 0.675 121.065 120.400 -0.017 0.000 2.148 150 K HA -0.241 nan 4.320 nan 0.000 0.204 150 K C 1.749 178.318 176.600 -0.051 0.000 1.050 150 K CA 2.147 58.415 56.287 -0.032 0.000 0.942 150 K CB -0.394 32.091 32.500 -0.025 0.000 0.724 150 K HN -0.621 7.553 8.250 -0.010 0.070 0.446 151 D N -1.440 118.938 120.400 -0.038 0.000 2.263 151 D HA -0.197 nan 4.640 nan 0.000 0.208 151 D C 0.713 176.962 176.300 -0.086 0.000 0.971 151 D CA 2.741 56.712 54.000 -0.049 0.000 0.867 151 D CB -0.300 40.493 40.800 -0.011 0.000 0.929 151 D HN -0.054 8.179 8.370 -0.020 0.125 0.492 152 A N -2.518 120.265 122.820 -0.061 0.000 2.072 152 A HA -0.020 nan 4.320 nan 0.000 0.216 152 A C 1.233 178.704 177.584 -0.188 0.000 1.156 152 A CA 1.551 53.549 52.037 -0.064 0.000 0.701 152 A CB 0.559 19.573 19.000 0.022 0.000 0.816 152 A HN -0.568 7.392 8.150 -0.037 0.168 0.458 153 L N -1.316 119.808 121.223 -0.166 0.000 2.855 153 L HA -0.110 nan 4.340 nan 0.000 0.245 153 L C -0.427 176.312 176.870 -0.219 0.000 1.276 153 L CA -0.571 54.175 54.840 -0.156 0.000 1.118 153 L CB -1.671 40.332 42.059 -0.093 0.000 1.444 153 L HN -0.313 7.684 8.230 -0.132 0.154 0.440 154 Q N 0.227 119.767 119.800 -0.433 0.000 2.299 154 Q HA 0.242 nan 4.340 nan 0.000 0.246 154 Q C -1.695 174.167 176.000 -0.229 0.000 0.935 154 Q CA -2.800 52.755 55.803 -0.412 0.000 0.887 154 Q CB 0.200 28.520 28.738 -0.698 0.000 1.223 154 Q HN -0.306 7.484 8.270 -0.651 0.089 0.439 155 P HA -0.115 nan 4.420 nan 0.000 0.269 155 P C 0.408 177.782 177.300 0.124 0.000 1.215 155 P CA -0.085 63.026 63.100 0.019 0.000 0.780 155 P CB 0.616 32.323 31.700 0.011 0.000 0.898 156 G N 0.930 109.817 108.800 0.144 0.000 2.475 156 G HA2 -0.416 nan 3.960 nan 0.000 0.220 156 G HA3 -0.416 nan 3.960 nan 0.000 0.220 156 G C 1.424 176.406 174.900 0.137 0.000 1.125 156 G CA 1.913 47.108 45.100 0.157 0.000 0.755 156 G HN 0.764 9.114 8.290 0.100 0.000 0.565 157 R N 0.972 121.551 120.500 0.131 0.000 2.170 157 R HA -0.294 nan 4.340 nan 0.000 0.242 157 R C 1.235 177.620 176.300 0.143 0.000 1.145 157 R CA 2.157 58.343 56.100 0.143 0.000 0.984 157 R CB -0.203 30.158 30.300 0.102 0.000 0.869 157 R HN -0.233 8.088 8.270 0.107 0.013 0.455 158 N N -2.918 115.869 118.700 0.145 0.000 2.434 158 N HA -0.015 nan 4.740 nan 0.000 0.196 158 N C -0.148 175.488 175.510 0.211 0.000 1.183 158 N CA 0.029 53.174 53.050 0.158 0.000 0.849 158 N CB -0.093 38.460 38.487 0.111 0.000 0.992 158 N HN -0.451 7.874 8.380 0.153 0.147 0.460 159 L N 0.195 121.438 121.223 0.033 0.000 2.380 159 L HA -0.038 nan 4.340 nan 0.000 0.273 159 L C 0.657 177.399 176.870 -0.213 0.000 1.138 159 L CA 0.470 55.145 54.840 -0.275 0.000 0.832 159 L CB 0.748 42.293 42.059 -0.857 0.000 1.124 159 L HN -0.514 7.622 8.230 -0.008 0.088 0.454 160 V N -1.986 117.862 119.914 -0.110 0.000 2.599 160 V HA 0.158 nan 4.120 nan 0.000 0.245 160 V C -0.923 175.164 176.094 -0.012 0.000 1.046 160 V CA 0.627 62.930 62.300 0.004 0.000 1.065 160 V CB 0.345 32.219 31.823 0.086 0.000 0.703 160 V HN 0.732 8.768 8.190 -0.094 0.097 0.464 161 A N -3.449 119.297 122.820 -0.124 0.000 2.540 161 A HA 0.699 nan 4.320 nan 0.000 0.297 161 A C -3.199 174.357 177.584 -0.047 0.000 1.056 161 A CA -0.329 51.715 52.037 0.011 0.000 0.700 161 A CB 2.743 21.753 19.000 0.017 0.000 1.280 161 A HN -0.679 7.337 8.150 -0.223 0.000 0.398 162 A N 1.277 124.143 122.820 0.076 0.000 2.549 162 A HA 1.015 nan 4.320 nan 0.000 0.297 162 A C -2.264 175.282 177.584 -0.062 0.000 1.061 162 A CA -1.159 50.862 52.037 -0.027 0.000 0.690 162 A CB 3.315 22.258 19.000 -0.095 0.000 1.287 162 A HN 0.673 8.974 8.150 0.252 0.000 0.402 163 G N -1.040 107.450 108.800 -0.517 0.000 2.427 163 G HA2 0.804 nan 3.960 nan 0.000 0.306 163 G HA3 0.804 nan 3.960 nan 0.000 0.306 163 G C -3.356 170.987 174.900 -0.928 0.000 1.280 163 G CA 0.947 45.732 45.100 -0.524 0.000 0.837 163 G HN -0.086 7.650 8.290 -0.922 0.000 0.482 164 Y N -5.619 114.353 120.300 -0.546 0.000 2.638 164 Y HA 0.914 nan 4.550 nan 0.000 0.335 164 Y C -2.953 172.866 175.900 -0.134 0.000 1.155 164 Y CA -2.652 55.223 58.100 -0.375 0.000 1.046 164 Y CB 2.839 41.144 38.460 -0.259 0.000 1.303 164 Y HN 0.424 8.321 8.280 -0.638 0.000 0.460 165 A N -1.131 121.744 122.820 0.091 0.000 2.318 165 A HA 0.744 nan 4.320 nan 0.000 0.317 165 A C -2.763 174.621 177.584 -0.333 0.000 1.159 165 A CA -1.789 50.178 52.037 -0.116 0.000 0.799 165 A CB 1.839 20.768 19.000 -0.119 0.000 1.194 165 A HN 0.598 8.812 8.150 0.107 0.000 0.479 166 L N 4.450 125.500 121.223 -0.288 0.000 2.296 166 L HA 0.622 nan 4.340 nan 0.000 0.286 166 L C -2.235 174.421 176.870 -0.357 0.000 1.023 166 L CA -1.701 52.953 54.840 -0.311 0.000 0.812 166 L CB 2.980 44.960 42.059 -0.132 0.000 1.223 166 L HN 0.370 8.490 8.230 -0.183 0.000 0.421 167 Y N 6.142 126.474 120.300 0.053 0.000 2.504 167 Y HA 0.424 nan 4.550 nan 0.000 0.339 167 Y C -0.735 175.179 175.900 0.023 0.000 0.974 167 Y CA -1.425 56.701 58.100 0.043 0.000 1.232 167 Y CB -0.821 37.665 38.460 0.042 0.000 1.108 167 Y HN 0.471 8.635 8.280 -0.194 0.000 0.509 168 G N 1.708 110.581 108.800 0.122 0.000 3.107 168 G HA2 0.368 nan 3.960 nan 0.000 0.233 168 G HA3 0.368 nan 3.960 nan 0.000 0.233 168 G C -0.514 174.420 174.900 0.056 0.000 1.168 168 G CA -0.665 44.477 45.100 0.070 0.000 0.801 168 G HN 0.046 8.407 8.290 0.119 0.000 0.605 169 S N 0.692 116.413 115.700 0.035 0.000 2.419 169 S HA -0.226 nan 4.470 nan 0.000 0.235 169 S C 0.562 175.177 174.600 0.025 0.000 1.019 169 S CA 2.305 60.520 58.200 0.026 0.000 0.982 169 S CB 0.186 63.397 63.200 0.018 0.000 0.789 169 S HN 0.451 8.780 8.310 0.030 0.000 0.490 170 A N 1.236 124.073 122.820 0.028 0.000 2.479 170 A HA 0.249 nan 4.320 nan 0.000 0.296 170 A C -1.984 175.626 177.584 0.044 0.000 1.121 170 A CA -0.484 51.568 52.037 0.024 0.000 0.743 170 A CB 2.518 21.526 19.000 0.013 0.000 1.323 170 A HN -0.695 7.440 8.150 0.028 0.031 0.415 171 T N 1.800 116.388 114.554 0.057 0.000 2.756 171 T HA 0.466 nan 4.350 nan 0.000 0.290 171 T C -1.835 172.948 174.700 0.139 0.000 0.985 171 T CA 0.392 62.560 62.100 0.114 0.000 0.955 171 T CB 0.265 69.240 68.868 0.179 0.000 0.930 171 T HN 0.453 8.711 8.240 0.029 0.000 0.451 172 M N 7.897 127.551 119.600 0.089 0.000 2.294 172 M HA 0.658 nan 4.480 nan 0.000 0.335 172 M C -2.664 173.674 176.300 0.064 0.000 1.079 172 M CA -1.543 53.801 55.300 0.072 0.000 0.982 172 M CB 3.419 35.949 32.600 -0.117 0.000 1.651 172 M HN 0.281 8.579 8.290 0.013 0.000 0.437 173 L N 6.664 127.955 121.223 0.114 0.000 2.287 173 L HA 0.764 nan 4.340 nan 0.000 0.287 173 L C -2.316 174.512 176.870 -0.070 0.000 1.022 173 L CA -1.155 53.613 54.840 -0.119 0.000 0.814 173 L CB 2.833 44.610 42.059 -0.469 0.000 1.217 173 L HN 0.638 8.923 8.230 0.291 0.119 0.420 174 V N 7.118 126.829 119.914 -0.337 0.000 2.370 174 V HA 0.587 nan 4.120 nan 0.000 0.283 174 V C -1.932 174.028 176.094 -0.224 0.000 1.023 174 V CA -1.198 60.898 62.300 -0.341 0.000 0.857 174 V CB 1.026 32.368 31.823 -0.802 0.000 0.985 174 V HN 0.881 8.764 8.190 -0.513 0.000 0.443 175 L N 7.879 129.115 121.223 0.021 0.000 2.372 175 L HA 0.890 nan 4.340 nan 0.000 0.274 175 L C -2.662 174.269 176.870 0.102 0.000 0.988 175 L CA -1.161 53.721 54.840 0.069 0.000 0.833 175 L CB 3.797 45.896 42.059 0.067 0.000 1.236 175 L HN 0.772 9.094 8.230 0.153 0.000 0.410 176 A N 6.597 129.474 122.820 0.096 0.000 2.304 176 A HA 0.916 nan 4.320 nan 0.000 0.323 176 A C -2.155 175.556 177.584 0.213 0.000 1.195 176 A CA -1.506 50.594 52.037 0.105 0.000 0.826 176 A CB 2.099 21.127 19.000 0.047 0.000 1.184 176 A HN 0.931 9.136 8.150 0.091 0.000 0.496 177 M N 2.116 121.817 119.600 0.170 0.000 2.631 177 M HA 0.511 nan 4.480 nan 0.000 0.288 177 M C 0.927 177.309 176.300 0.136 0.000 1.260 177 M CA -1.018 54.410 55.300 0.213 0.000 0.842 177 M CB 4.266 36.969 32.600 0.173 0.000 1.743 177 M HN 0.360 8.717 8.290 0.111 0.000 0.461 178 V N 1.854 121.865 119.914 0.162 0.000 2.319 178 V HA -0.624 nan 4.120 nan 0.000 0.264 178 V C 1.012 177.131 176.094 0.042 0.000 1.107 178 V CA 4.248 66.608 62.300 0.100 0.000 1.101 178 V CB -0.056 31.832 31.823 0.109 0.000 0.704 178 V HN 0.794 9.118 8.190 0.223 0.000 0.454 179 N N -3.028 115.705 118.700 0.054 0.000 2.333 179 N HA -0.078 nan 4.740 nan 0.000 0.178 179 N C -0.122 175.406 175.510 0.031 0.000 1.018 179 N CA 1.560 54.636 53.050 0.043 0.000 0.882 179 N CB 1.125 39.648 38.487 0.060 0.000 0.984 179 N HN 0.238 8.625 8.380 0.078 0.041 0.434 180 G N -4.687 104.134 108.800 0.034 0.000 2.317 180 G HA2 0.027 nan 3.960 nan 0.000 0.293 180 G HA3 0.027 nan 3.960 nan 0.000 0.293 180 G C -3.204 171.711 174.900 0.025 0.000 1.287 180 G CA -0.194 44.913 45.100 0.012 0.000 0.850 180 G HN -0.526 7.794 8.290 0.051 0.000 0.515 181 V N -0.210 119.703 119.914 -0.001 0.000 2.427 181 V HA 0.472 nan 4.120 nan 0.000 0.286 181 V C -1.157 174.917 176.094 -0.033 0.000 1.034 181 V CA -1.430 60.866 62.300 -0.007 0.000 0.893 181 V CB 0.958 32.763 31.823 -0.030 0.000 0.982 181 V HN 0.420 8.602 8.190 -0.013 0.000 0.452 182 N N 5.739 124.411 118.700 -0.046 0.000 2.295 182 N HA 0.595 nan 4.740 nan 0.000 0.293 182 N C -1.714 173.619 175.510 -0.295 0.000 1.040 182 N CA -0.488 52.416 53.050 -0.244 0.000 0.840 182 N CB 4.600 42.824 38.487 -0.437 0.000 1.468 182 N HN 0.140 8.540 8.380 0.034 0.000 0.478 183 C N 1.724 120.767 119.300 -0.429 0.000 2.405 183 C HA 0.861 nan 4.460 nan 0.000 0.365 183 C C -0.995 173.625 174.990 -0.616 0.000 1.233 183 C CA -0.051 58.781 59.018 -0.310 0.000 2.230 183 C CB 0.215 27.866 27.740 -0.147 0.000 2.443 183 C HN 0.218 8.188 8.230 -0.433 0.000 0.556 184 F N 1.355 121.265 119.950 -0.066 0.000 2.576 184 F HA 0.750 nan 4.527 nan 0.000 0.313 184 F C -1.834 174.052 175.800 0.143 0.000 1.078 184 F CA -1.506 56.512 58.000 0.031 0.000 0.921 184 F CB 4.323 43.356 39.000 0.055 0.000 1.232 184 F HN 0.765 9.158 8.300 0.155 0.000 0.459 185 M N 1.338 121.098 119.600 0.266 0.000 2.464 185 M HA 0.721 nan 4.480 nan 0.000 0.308 185 M C -2.150 174.153 176.300 0.006 0.000 1.127 185 M CA -1.499 53.886 55.300 0.142 0.000 0.913 185 M CB 4.533 37.157 32.600 0.040 0.000 1.689 185 M HN 0.717 9.139 8.290 0.221 0.000 0.445 186 L N 4.503 125.604 121.223 -0.204 0.000 2.369 186 L HA 0.187 nan 4.340 nan 0.000 0.279 186 L C -1.550 175.154 176.870 -0.276 0.000 1.108 186 L CA 0.090 54.580 54.840 -0.582 0.000 0.852 186 L CB 0.435 42.089 42.059 -0.675 0.000 1.169 186 L HN 0.516 8.695 8.230 -0.085 0.000 0.452 187 D N 8.637 128.906 120.400 -0.219 0.000 2.352 187 D HA 0.264 nan 4.640 nan 0.000 0.245 187 D C -1.213 175.009 176.300 -0.130 0.000 1.224 187 D CA -2.590 51.339 54.000 -0.118 0.000 0.879 187 D CB 2.062 42.821 40.800 -0.068 0.000 1.057 187 D HN 0.286 8.508 8.370 -0.246 0.000 0.491 188 P HA -0.083 nan 4.420 nan 0.000 0.223 188 P C -0.698 176.558 177.300 -0.075 0.000 1.151 188 P CA 1.223 64.267 63.100 -0.093 0.000 0.787 188 P CB 0.156 31.816 31.700 -0.066 0.000 0.788 189 A N -1.108 121.673 122.820 -0.066 0.000 1.855 189 A HA -0.109 nan 4.320 nan 0.000 0.213 189 A C 1.182 178.725 177.584 -0.068 0.000 1.195 189 A CA 1.763 53.764 52.037 -0.061 0.000 0.610 189 A CB 0.227 19.195 19.000 -0.053 0.000 0.837 189 A HN -0.232 8.005 8.150 -0.063 -0.125 0.444 190 I N -6.160 114.368 120.570 -0.070 0.000 3.793 190 I HA 0.199 nan 4.170 nan 0.000 0.315 190 I C 0.627 176.705 176.117 -0.066 0.000 1.275 190 I CA -0.563 60.697 61.300 -0.067 0.000 1.214 190 I CB 0.558 38.525 38.000 -0.055 0.000 1.018 190 I HN -0.646 7.728 8.210 -0.068 -0.205 0.439 191 G N 1.435 110.182 108.800 -0.089 0.000 2.333 191 G HA2 -0.467 nan 3.960 nan 0.000 0.296 191 G HA3 -0.467 nan 3.960 nan 0.000 0.296 191 G C -1.705 173.132 174.900 -0.105 0.000 1.059 191 G CA 0.532 45.569 45.100 -0.105 0.000 1.050 191 G HN 0.083 8.268 8.290 -0.097 0.047 0.508 192 E N -1.513 118.600 120.200 -0.145 0.000 2.308 192 E HA 0.309 nan 4.350 nan 0.000 0.275 192 E C -1.719 174.801 176.600 -0.133 0.000 0.890 192 E CA -1.584 54.778 56.400 -0.064 0.000 0.754 192 E CB 4.229 33.935 29.700 0.009 0.000 1.207 192 E HN -0.921 7.329 8.360 -0.184 0.000 0.426 193 F N 2.455 122.423 119.950 0.029 0.000 2.467 193 F HA 0.379 nan 4.527 nan 0.000 0.362 193 F C -0.129 175.762 175.800 0.152 0.000 1.090 193 F CA 1.188 59.236 58.000 0.079 0.000 1.202 193 F CB 0.695 39.709 39.000 0.023 0.000 1.113 193 F HN 0.467 8.991 8.300 0.374 0.000 0.541 194 I N 3.329 124.055 120.570 0.261 0.000 2.441 194 I HA 0.535 nan 4.170 nan 0.000 0.295 194 I C -1.239 174.965 176.117 0.144 0.000 0.994 194 I CA -2.861 58.547 61.300 0.181 0.000 1.144 194 I CB 1.698 39.741 38.000 0.072 0.000 1.314 194 I HN 0.874 9.101 8.210 0.206 0.106 0.445 195 L N 8.647 129.897 121.223 0.046 0.000 2.513 195 L HA -0.045 nan 4.340 nan 0.000 0.272 195 L C -0.831 175.892 176.870 -0.245 0.000 1.187 195 L CA 1.277 55.926 54.840 -0.318 0.000 0.895 195 L CB 0.162 42.029 42.059 -0.320 0.000 1.147 195 L HN 0.023 8.319 8.230 0.110 0.000 0.483 196 V N 1.610 121.337 119.914 -0.311 0.000 3.485 196 V HA 0.376 nan 4.120 nan 0.000 0.280 196 V C 0.047 176.034 176.094 -0.178 0.000 1.495 196 V CA -0.401 61.794 62.300 -0.175 0.000 1.018 196 V CB 1.046 32.809 31.823 -0.099 0.000 0.818 196 V HN 0.247 8.154 8.190 -0.472 0.000 0.436 197 D N 0.337 120.582 120.400 -0.257 0.000 2.970 197 D HA 0.258 nan 4.640 nan 0.000 0.230 197 D C -2.531 173.626 176.300 -0.237 0.000 1.276 197 D CA 0.096 53.987 54.000 -0.183 0.000 0.910 197 D CB 3.771 44.494 40.800 -0.128 0.000 1.590 197 D HN -0.655 7.473 8.370 -0.403 0.000 0.551 198 R N 1.781 122.190 120.500 -0.152 0.000 2.664 198 R HA 0.248 nan 4.340 nan 0.000 0.286 198 R C -0.906 175.360 176.300 -0.058 0.000 0.967 198 R CA -1.126 54.903 56.100 -0.118 0.000 0.933 198 R CB 1.975 32.250 30.300 -0.041 0.000 1.146 198 R HN 0.179 8.388 8.270 -0.103 0.000 0.468 199 N N 0.576 119.263 118.700 -0.022 0.000 2.666 199 N HA -0.353 nan 4.740 nan 0.000 0.274 199 N C 0.310 175.806 175.510 -0.023 0.000 1.043 199 N CA 0.778 53.827 53.050 -0.002 0.000 0.782 199 N CB -0.420 38.080 38.487 0.021 0.000 0.912 199 N HN 0.285 8.658 8.380 -0.013 0.000 0.556 200 V N 0.142 120.033 119.914 -0.038 0.000 2.811 200 V HA -0.076 nan 4.120 nan 0.000 0.302 200 V C -1.039 175.037 176.094 -0.031 0.000 1.063 200 V CA 0.967 63.244 62.300 -0.039 0.000 1.088 200 V CB 0.338 32.134 31.823 -0.045 0.000 0.982 200 V HN -0.167 7.997 8.190 -0.043 0.000 0.485 201 K N 2.597 122.979 120.400 -0.029 0.000 2.581 201 K HA 0.367 nan 4.320 nan 0.000 0.249 201 K C -1.058 175.525 176.600 -0.030 0.000 0.966 201 K CA -1.354 54.917 56.287 -0.027 0.000 0.811 201 K CB 2.049 34.535 32.500 -0.023 0.000 1.223 201 K HN -0.019 8.212 8.250 -0.031 0.000 0.438 202 I N 4.241 124.795 120.570 -0.027 0.000 2.836 202 I HA -0.118 nan 4.170 nan 0.000 0.285 202 I C -1.273 174.824 176.117 -0.033 0.000 1.174 202 I CA -0.081 61.202 61.300 -0.029 0.000 1.405 202 I CB 0.993 38.984 38.000 -0.015 0.000 1.385 202 I HN 0.148 8.344 8.210 -0.024 0.000 0.594 203 K N 5.385 125.755 120.400 -0.050 0.000 2.414 203 K HA -0.041 nan 4.320 nan 0.000 0.272 203 K C 1.252 177.833 176.600 -0.032 0.000 0.993 203 K CA 0.603 56.855 56.287 -0.058 0.000 0.964 203 K CB 0.384 32.821 32.500 -0.105 0.000 0.925 203 K HN 0.436 8.650 8.250 -0.060 0.000 0.487 204 K N 1.199 121.584 120.400 -0.024 0.000 2.057 204 K HA -0.300 nan 4.320 nan 0.000 0.207 204 K C 0.275 176.882 176.600 0.013 0.000 1.049 204 K CA 2.949 59.234 56.287 -0.004 0.000 0.931 204 K CB 0.328 32.825 32.500 -0.004 0.000 0.714 204 K HN 0.483 8.714 8.250 -0.031 0.000 0.440 205 K N -3.889 116.512 120.400 0.002 0.000 2.477 205 K HA 0.407 nan 4.320 nan 0.000 0.255 205 K C -1.537 175.049 176.600 -0.023 0.000 0.952 205 K CA -1.452 54.853 56.287 0.031 0.000 0.826 205 K CB 3.202 35.727 32.500 0.041 0.000 1.331 205 K HN -0.752 7.483 8.250 -0.025 0.000 0.437 206 G N 0.093 108.891 108.800 -0.004 0.000 3.105 206 G HA2 0.556 nan 3.960 nan 0.000 0.277 206 G HA3 0.556 nan 3.960 nan 0.000 0.277 206 G C -1.958 172.760 174.900 -0.303 0.000 1.375 206 G CA -1.405 43.625 45.100 -0.117 0.000 0.962 206 G HN -0.006 8.570 8.290 0.093 -0.231 0.541 207 S N -2.609 112.873 115.700 -0.364 0.000 2.855 207 S HA 0.190 nan 4.470 nan 0.000 0.249 207 S C -0.893 173.523 174.600 -0.306 0.000 1.033 207 S CA -0.366 57.433 58.200 -0.669 0.000 1.038 207 S CB 0.620 63.610 63.200 -0.349 0.000 0.960 207 S HN 0.325 8.488 8.310 -0.245 0.000 0.548 208 I N 0.305 120.912 120.570 0.062 0.000 2.769 208 I HA 0.741 nan 4.170 nan 0.000 0.298 208 I C -2.306 174.104 176.117 0.489 0.000 1.128 208 I CA -0.736 60.732 61.300 0.281 0.000 1.031 208 I CB 4.615 42.745 38.000 0.218 0.000 1.235 208 I HN -0.873 7.386 8.210 0.082 0.000 0.423 209 Y N 2.753 123.242 120.300 0.315 0.000 2.442 209 Y HA 0.728 nan 4.550 nan 0.000 0.344 209 Y C -2.708 173.345 175.900 0.255 0.000 0.976 209 Y CA -2.786 55.487 58.100 0.288 0.000 1.040 209 Y CB 2.812 41.411 38.460 0.232 0.000 1.228 209 Y HN 0.098 8.460 8.280 0.138 0.000 0.451 210 S N 2.181 118.065 115.700 0.308 0.000 2.605 210 S HA 0.511 nan 4.470 nan 0.000 0.308 210 S C -2.181 172.571 174.600 0.254 0.000 1.113 210 S CA -2.091 56.310 58.200 0.335 0.000 1.049 210 S CB 1.648 65.190 63.200 0.570 0.000 1.001 210 S HN 0.614 9.153 8.310 0.381 0.000 0.480 211 I N 3.154 123.782 120.570 0.096 0.000 2.785 211 I HA 0.051 nan 4.170 nan 0.000 0.293 211 I C -2.537 173.156 176.117 -0.707 0.000 1.446 211 I CA -0.772 60.392 61.300 -0.226 0.000 1.028 211 I CB 3.784 41.740 38.000 -0.073 0.000 1.349 211 I HN 0.198 8.441 8.210 0.055 0.000 0.438 212 N N 7.361 125.479 118.700 -0.970 0.000 2.549 212 N HA -0.033 nan 4.740 nan 0.000 0.267 212 N C 0.497 175.830 175.510 -0.296 0.000 1.182 212 N CA -0.708 51.819 53.050 -0.872 0.000 1.019 212 N CB -0.789 37.274 38.487 -0.706 0.000 1.380 212 N HN 0.532 8.491 8.380 -0.701 0.000 0.505 213 E N 5.496 125.595 120.200 -0.169 0.000 2.520 213 E HA -0.195 nan 4.350 nan 0.000 0.201 213 E C 1.660 178.128 176.600 -0.219 0.000 1.122 213 E CA 1.030 57.401 56.400 -0.047 0.000 0.896 213 E CB -0.747 28.977 29.700 0.041 0.000 0.891 213 E HN -0.099 8.126 8.360 -0.226 0.000 0.533 214 G N 0.702 109.297 108.800 -0.341 0.000 2.421 214 G HA2 -0.169 nan 3.960 nan 0.000 0.217 214 G HA3 -0.169 nan 3.960 nan 0.000 0.217 214 G C 0.697 175.396 174.900 -0.335 0.000 1.143 214 G CA 1.402 46.298 45.100 -0.341 0.000 0.784 214 G HN 0.080 8.329 8.290 -0.420 -0.211 0.541 215 Y N -0.349 119.759 120.300 -0.320 0.000 2.471 215 Y HA 0.008 nan 4.550 nan 0.000 0.321 215 Y C 0.246 175.478 175.900 -1.113 0.000 1.195 215 Y CA -2.982 54.827 58.100 -0.485 0.000 1.272 215 Y CB -2.425 35.868 38.460 -0.277 0.000 1.097 215 Y HN -0.457 7.484 8.280 -0.546 0.012 0.507 216 A N 0.364 122.666 122.820 -0.864 0.000 2.084 216 A HA -0.388 nan 4.320 nan 0.000 0.221 216 A C 0.865 178.156 177.584 -0.488 0.000 1.161 216 A CA 2.827 54.358 52.037 -0.843 0.000 0.653 216 A CB -0.734 18.082 19.000 -0.306 0.000 0.802 216 A HN -0.519 7.140 8.150 -0.522 0.178 0.457 217 K N -2.761 117.441 120.400 -0.331 0.000 2.103 217 K HA -0.182 nan 4.320 nan 0.000 0.204 217 K C 1.981 178.506 176.600 -0.125 0.000 1.052 217 K CA 2.246 58.433 56.287 -0.167 0.000 0.945 217 K CB 0.135 32.569 32.500 -0.111 0.000 0.722 217 K HN 0.010 8.017 8.250 -0.326 0.047 0.443 218 E N -2.586 117.526 120.200 -0.146 0.000 2.489 218 E HA -0.039 nan 4.350 nan 0.000 0.193 218 E C -0.400 176.262 176.600 0.104 0.000 1.057 218 E CA -0.231 56.153 56.400 -0.027 0.000 0.866 218 E CB 0.315 30.003 29.700 -0.019 0.000 0.916 218 E HN -0.630 7.575 8.360 -0.258 0.000 0.500 219 F N -0.334 119.609 119.950 -0.012 0.000 2.529 219 F HA -0.089 nan 4.527 nan 0.000 0.365 219 F C 0.967 176.746 175.800 -0.036 0.000 1.102 219 F CA -1.699 56.289 58.000 -0.020 0.000 1.271 219 F CB 0.277 39.268 39.000 -0.015 0.000 1.120 219 F HN -0.813 7.400 8.300 -0.028 0.070 0.579 220 D N 3.697 124.182 120.400 0.141 0.000 2.372 220 D HA 0.147 nan 4.640 nan 0.000 0.243 220 D C -0.678 175.590 176.300 -0.055 0.000 1.121 220 D CA -1.347 52.668 54.000 0.025 0.000 0.898 220 D CB 0.001 40.813 40.800 0.019 0.000 1.202 220 D HN 0.111 8.563 8.370 0.137 0.000 0.428 221 P HA -0.252 nan 4.420 nan 0.000 0.218 221 P C 0.313 177.447 177.300 -0.278 0.000 1.146 221 P CA 2.048 65.004 63.100 -0.240 0.000 0.820 221 P CB -0.075 31.399 31.700 -0.377 0.000 0.778 222 A N -1.523 121.130 122.820 -0.278 0.000 1.873 222 A HA -0.242 nan 4.320 nan 0.000 0.215 222 A C 2.248 179.739 177.584 -0.156 0.000 1.186 222 A CA 3.001 54.893 52.037 -0.242 0.000 0.616 222 A CB -0.647 17.717 19.000 -1.060 0.000 0.823 222 A HN -0.604 7.459 8.150 -0.310 -0.099 0.442 223 I N -2.517 117.952 120.570 -0.169 0.000 2.113 223 I HA -0.485 nan 4.170 nan 0.000 0.238 223 I C 1.980 178.099 176.117 0.004 0.000 1.070 223 I CA 2.677 63.928 61.300 -0.082 0.000 1.332 223 I CB -1.560 36.297 38.000 -0.237 0.000 1.044 223 I HN -0.327 7.753 8.210 -0.216 0.000 0.402 224 T N 1.927 116.495 114.554 0.023 0.000 2.685 224 T HA -0.432 nan 4.350 nan 0.000 0.268 224 T C 1.903 176.613 174.700 0.017 0.000 1.034 224 T CA 5.112 67.249 62.100 0.062 0.000 1.149 224 T CB -0.758 68.143 68.868 0.055 0.000 0.860 224 T HN -0.465 7.782 8.240 0.013 0.000 0.449 225 E N 1.284 121.486 120.200 0.003 0.000 2.072 225 E HA -0.357 nan 4.350 nan 0.000 0.191 225 E C 1.548 178.154 176.600 0.009 0.000 0.985 225 E CA 3.008 59.415 56.400 0.012 0.000 0.801 225 E CB -0.040 29.701 29.700 0.068 0.000 0.750 225 E HN -0.593 7.758 8.360 -0.015 0.000 0.452 226 Y N 0.637 120.882 120.300 -0.092 0.000 2.070 226 Y HA -0.408 nan 4.550 nan 0.000 0.280 226 Y C 2.070 177.840 175.900 -0.217 0.000 1.148 226 Y CA 3.460 61.476 58.100 -0.141 0.000 1.125 226 Y CB 0.037 38.418 38.460 -0.132 0.000 0.975 226 Y HN -0.436 7.840 8.280 0.133 0.084 0.492 227 I N -1.944 118.497 120.570 -0.217 0.000 2.151 227 I HA -0.687 nan 4.170 nan 0.000 0.243 227 I C 2.159 178.105 176.117 -0.285 0.000 1.080 227 I CA 4.096 65.173 61.300 -0.371 0.000 1.339 227 I CB -0.325 37.620 38.000 -0.090 0.000 1.039 227 I HN 0.343 8.556 8.210 0.005 0.000 0.409 228 Q N -1.730 118.010 119.800 -0.100 0.000 2.170 228 Q HA -0.336 nan 4.340 nan 0.000 0.203 228 Q C 2.836 178.822 176.000 -0.025 0.000 0.976 228 Q CA 3.228 59.043 55.803 0.020 0.000 0.858 228 Q CB -0.602 28.134 28.738 -0.003 0.000 0.907 228 Q HN -0.166 8.064 8.270 -0.066 0.000 0.433 229 R N -3.183 117.211 120.500 -0.177 0.000 2.235 229 R HA -0.199 nan 4.340 nan 0.000 0.213 229 R C 0.949 177.041 176.300 -0.347 0.000 1.059 229 R CA 2.270 58.243 56.100 -0.211 0.000 0.997 229 R CB -0.195 29.967 30.300 -0.230 0.000 0.884 229 R HN -0.286 7.749 8.270 -0.213 0.107 0.462 230 K N -2.248 117.820 120.400 -0.553 0.000 2.098 230 K HA -0.043 nan 4.320 nan 0.000 0.203 230 K C 1.866 178.289 176.600 -0.295 0.000 1.051 230 K CA 1.685 57.566 56.287 -0.676 0.000 0.957 230 K CB 0.287 32.104 32.500 -1.138 0.000 0.738 230 K HN -0.476 7.264 8.250 -0.593 0.154 0.447 231 K N -1.166 119.097 120.400 -0.229 0.000 2.076 231 K HA -0.139 nan 4.320 nan 0.000 0.204 231 K C 1.306 177.690 176.600 -0.361 0.000 1.051 231 K CA 2.893 59.049 56.287 -0.218 0.000 0.949 231 K CB 0.716 33.102 32.500 -0.189 0.000 0.726 231 K HN -0.482 7.612 8.250 -0.260 0.000 0.443 232 F N -0.311 119.595 119.950 -0.073 0.000 2.449 232 F HA 0.327 nan 4.527 nan 0.000 0.344 232 F C -2.126 173.636 175.800 -0.063 0.000 1.180 232 F CA -3.076 54.895 58.000 -0.047 0.000 1.209 232 F CB 0.196 39.170 39.000 -0.044 0.000 1.440 232 F HN -0.272 8.115 8.300 0.145 0.000 0.526 233 P HA 0.096 nan 4.420 nan 0.000 0.263 233 P C -1.799 175.523 177.300 0.035 0.000 1.195 233 P CA -1.513 61.597 63.100 0.018 0.000 0.762 233 P CB 0.052 31.766 31.700 0.025 0.000 0.799 234 P HA -0.134 nan 4.420 nan 0.000 0.213 234 P C -0.125 177.184 177.300 0.015 0.000 1.170 234 P CA 1.478 64.586 63.100 0.012 0.000 0.889 234 P CB 0.182 31.880 31.700 -0.004 0.000 0.782 235 D N -0.913 119.494 120.400 0.013 0.000 2.885 235 D HA -0.104 nan 4.640 nan 0.000 0.234 235 D C -0.698 175.617 176.300 0.024 0.000 1.129 235 D CA -1.024 52.986 54.000 0.017 0.000 0.991 235 D CB -2.252 38.558 40.800 0.017 0.000 1.137 235 D HN -0.018 8.356 8.370 0.006 0.000 0.459 236 N N 0.542 119.257 118.700 0.026 0.000 2.832 236 N HA -0.503 nan 4.740 nan 0.000 0.275 236 N C -0.800 174.729 175.510 0.031 0.000 0.975 236 N CA 0.950 54.017 53.050 0.029 0.000 0.872 236 N CB -0.600 37.902 38.487 0.024 0.000 0.922 236 N HN 0.223 8.543 8.380 0.024 0.075 0.587 237 S N -1.128 114.596 115.700 0.040 0.000 2.646 237 S HA 0.278 nan 4.470 nan 0.000 0.273 237 S C -1.048 173.581 174.600 0.048 0.000 1.168 237 S CA -0.531 57.698 58.200 0.049 0.000 1.013 237 S CB 1.427 64.672 63.200 0.076 0.000 1.098 237 S HN -0.537 7.769 8.310 0.043 0.030 0.544 238 A N -0.248 122.602 122.820 0.049 0.000 2.331 238 A HA 0.367 nan 4.320 nan 0.000 0.283 238 A C -2.137 175.497 177.584 0.084 0.000 1.142 238 A CA -2.042 50.020 52.037 0.042 0.000 0.812 238 A CB -0.649 18.364 19.000 0.022 0.000 1.074 238 A HN 0.380 8.559 8.150 0.048 0.000 0.497 239 P HA -0.033 nan 4.420 nan 0.000 0.265 239 P C -1.774 175.660 177.300 0.224 0.000 1.187 239 P CA -0.114 63.050 63.100 0.105 0.000 0.766 239 P CB 0.289 31.979 31.700 -0.017 0.000 0.820 240 Y N 2.240 122.570 120.300 0.049 0.000 2.597 240 Y HA -0.112 nan 4.550 nan 0.000 0.336 240 Y C 1.091 177.105 175.900 0.190 0.000 1.216 240 Y CA 0.802 58.988 58.100 0.144 0.000 1.463 240 Y CB 0.490 39.090 38.460 0.232 0.000 1.303 240 Y HN -0.122 8.421 8.280 0.437 0.000 0.576 241 G N 0.924 109.858 108.800 0.223 0.000 2.507 241 G HA2 0.102 nan 3.960 nan 0.000 0.271 241 G HA3 0.102 nan 3.960 nan 0.000 0.271 241 G C -2.417 172.487 174.900 0.006 0.000 1.189 241 G CA -0.571 44.593 45.100 0.107 0.000 0.859 241 G HN 0.459 8.833 8.290 0.140 0.000 0.542 242 A N 0.849 123.582 122.820 -0.145 0.000 2.337 242 A HA 0.844 nan 4.320 nan 0.000 0.331 242 A C -1.277 176.214 177.584 -0.155 0.000 1.137 242 A CA -0.774 51.024 52.037 -0.397 0.000 0.807 242 A CB 1.959 20.716 19.000 -0.405 0.000 1.250 242 A HN 0.050 8.158 8.150 -0.071 0.000 0.468 243 R N 1.091 121.536 120.500 -0.092 0.000 2.536 243 R HA 0.187 nan 4.340 nan 0.000 0.269 243 R C -2.474 173.913 176.300 0.145 0.000 1.113 243 R CA -0.285 55.827 56.100 0.021 0.000 0.948 243 R CB 3.737 34.053 30.300 0.026 0.000 1.237 243 R HN 0.288 8.472 8.270 -0.144 0.000 0.441 244 Y N 1.903 122.209 120.300 0.010 0.000 2.347 244 Y HA 0.036 nan 4.550 nan 0.000 0.339 244 Y C -1.332 174.606 175.900 0.064 0.000 1.152 244 Y CA -0.032 58.110 58.100 0.069 0.000 1.321 244 Y CB 0.532 39.026 38.460 0.057 0.000 1.137 244 Y HN -0.290 8.068 8.280 0.130 0.000 0.486 245 V N 5.724 125.527 119.914 -0.185 0.000 2.427 245 V HA -0.147 nan 4.120 nan 0.000 0.248 245 V C 0.511 176.484 176.094 -0.201 0.000 1.051 245 V CA 2.044 64.258 62.300 -0.143 0.000 1.048 245 V CB 0.022 31.772 31.823 -0.121 0.000 0.666 245 V HN 0.605 8.996 8.190 -0.159 -0.296 0.456 246 G N -1.158 107.362 108.800 -0.467 0.000 2.132 246 G HA2 -0.389 nan 3.960 nan 0.000 0.228 246 G HA3 -0.389 nan 3.960 nan 0.000 0.228 246 G C -1.527 173.321 174.900 -0.088 0.000 1.000 246 G CA -0.037 44.919 45.100 -0.241 0.000 0.693 246 G HN -0.193 7.834 8.290 -0.810 -0.223 0.515 247 S N -1.232 114.387 115.700 -0.135 0.000 2.614 247 S HA 0.362 nan 4.470 nan 0.000 0.288 247 S C -0.193 174.323 174.600 -0.141 0.000 1.137 247 S CA -2.598 55.555 58.200 -0.079 0.000 0.992 247 S CB 1.874 65.035 63.200 -0.066 0.000 1.026 247 S HN -0.870 7.495 8.310 -0.223 -0.189 0.486 248 M N 7.653 127.185 119.600 -0.113 0.000 2.086 248 M HA -0.310 nan 4.480 nan 0.000 0.261 248 M C 0.811 176.907 176.300 -0.340 0.000 1.067 248 M CA 4.337 59.514 55.300 -0.205 0.000 1.116 248 M CB 0.238 32.767 32.600 -0.118 0.000 1.348 248 M HN 0.113 8.584 8.290 -0.058 -0.216 0.407 249 V N -2.663 117.078 119.914 -0.287 0.000 2.343 249 V HA -0.456 nan 4.120 nan 0.000 0.247 249 V C 1.546 177.454 176.094 -0.310 0.000 1.051 249 V CA 3.941 65.998 62.300 -0.406 0.000 1.036 249 V CB -1.625 30.007 31.823 -0.317 0.000 0.654 249 V HN -0.060 8.011 8.190 -0.197 0.000 0.451 250 A N -0.995 121.711 122.820 -0.192 0.000 1.883 250 A HA -0.430 nan 4.320 nan 0.000 0.217 250 A C 1.841 179.334 177.584 -0.152 0.000 1.186 250 A CA 3.453 55.421 52.037 -0.115 0.000 0.624 250 A CB -0.796 18.149 19.000 -0.093 0.000 0.822 250 A HN -0.440 7.607 8.150 -0.171 0.000 0.444 251 D N -2.025 118.210 120.400 -0.274 0.000 2.224 251 D HA -0.163 nan 4.640 nan 0.000 0.205 251 D C 2.325 178.390 176.300 -0.392 0.000 0.965 251 D CA 3.666 57.477 54.000 -0.315 0.000 0.852 251 D CB 0.082 40.625 40.800 -0.428 0.000 0.947 251 D HN -0.491 7.689 8.370 -0.316 0.000 0.494 252 V N 0.784 120.405 119.914 -0.487 0.000 2.323 252 V HA -0.372 nan 4.120 nan 0.000 0.244 252 V C 1.729 177.722 176.094 -0.168 0.000 1.041 252 V CA 4.993 67.064 62.300 -0.382 0.000 1.025 252 V CB -0.489 31.066 31.823 -0.447 0.000 0.656 252 V HN 0.430 8.312 8.190 -0.514 0.000 0.451 253 H N 0.204 119.161 119.070 -0.189 0.000 2.353 253 H HA -0.342 nan 4.556 nan 0.000 0.300 253 H C 1.789 177.129 175.328 0.021 0.000 1.090 253 H CA 3.954 60.014 56.048 0.019 0.000 1.327 253 H CB 0.132 29.941 29.762 0.079 0.000 1.383 253 H HN 0.162 8.355 8.280 -0.146 0.000 0.508 254 R N -1.948 118.507 120.500 -0.075 0.000 2.081 254 R HA -0.366 nan 4.340 nan 0.000 0.235 254 R C 2.106 178.391 176.300 -0.025 0.000 1.131 254 R CA 3.976 60.043 56.100 -0.055 0.000 0.960 254 R CB -0.105 30.187 30.300 -0.012 0.000 0.856 254 R HN -0.117 8.139 8.270 -0.024 0.000 0.436 255 T N 2.244 116.786 114.554 -0.020 0.000 2.777 255 T HA -0.201 nan 4.350 nan 0.000 0.266 255 T C 2.567 177.265 174.700 -0.003 0.000 1.040 255 T CA 4.405 66.527 62.100 0.035 0.000 1.141 255 T CB -0.578 68.323 68.868 0.057 0.000 0.868 255 T HN -0.443 7.681 8.240 -0.057 0.082 0.444 256 L N 1.199 122.385 121.223 -0.060 0.000 2.046 256 L HA -0.259 nan 4.340 nan 0.000 0.208 256 L C 1.194 178.009 176.870 -0.092 0.000 1.077 256 L CA 3.194 57.995 54.840 -0.065 0.000 0.747 256 L CB -0.067 41.956 42.059 -0.060 0.000 0.896 256 L HN -0.054 8.045 8.230 -0.088 0.079 0.432 257 V N -7.087 112.733 119.914 -0.155 0.000 2.599 257 V HA -0.081 nan 4.120 nan 0.000 0.245 257 V C 1.429 177.537 176.094 0.023 0.000 1.046 257 V CA 2.458 64.704 62.300 -0.089 0.000 1.065 257 V CB -0.389 31.348 31.823 -0.142 0.000 0.703 257 V HN -0.513 7.540 8.190 -0.229 0.000 0.464 258 Y N 1.334 121.586 120.300 -0.080 0.000 2.503 258 Y HA 0.174 nan 4.550 nan 0.000 0.278 258 Y C -0.406 175.477 175.900 -0.028 0.000 1.111 258 Y CA 0.873 58.945 58.100 -0.046 0.000 1.270 258 Y CB 2.130 40.568 38.460 -0.037 0.000 1.063 258 Y HN -0.029 8.318 8.280 0.113 0.000 0.548 259 G N -3.865 104.934 108.800 -0.002 0.000 2.610 259 G HA2 -0.371 nan 3.960 nan 0.000 0.304 259 G HA3 -0.371 nan 3.960 nan 0.000 0.304 259 G C -1.762 173.176 174.900 0.064 0.000 1.309 259 G CA -0.600 44.481 45.100 -0.030 0.000 0.906 259 G HN -0.589 7.634 8.290 0.048 0.096 0.521 260 G N -1.883 106.968 108.800 0.085 0.000 2.409 260 G HA2 -0.227 nan 3.960 nan 0.000 0.421 260 G HA3 -0.227 nan 3.960 nan 0.000 0.421 260 G C -3.085 171.954 174.900 0.231 0.000 1.259 260 G CA -0.476 44.739 45.100 0.190 0.000 1.011 260 G HN -0.407 7.918 8.290 0.058 0.000 0.497 261 I N -0.154 120.604 120.570 0.313 0.000 2.569 261 I HA 0.899 nan 4.170 nan 0.000 0.290 261 I C -2.847 173.487 176.117 0.362 0.000 1.088 261 I CA -2.484 58.998 61.300 0.303 0.000 1.047 261 I CB 3.517 41.705 38.000 0.314 0.000 1.237 261 I HN -0.266 8.161 8.210 0.361 0.000 0.421 262 F N 9.467 129.510 119.950 0.155 0.000 2.482 262 F HA 0.801 nan 4.527 nan 0.000 0.331 262 F C -2.509 173.377 175.800 0.144 0.000 1.115 262 F CA -2.245 55.853 58.000 0.165 0.000 0.955 262 F CB 3.774 42.850 39.000 0.126 0.000 1.136 262 F HN 0.647 9.158 8.300 0.351 0.000 0.452 263 M N 7.877 127.039 119.600 -0.730 0.000 2.151 263 M HA 0.307 nan 4.480 nan 0.000 0.290 263 M C -2.493 173.474 176.300 -0.555 0.000 0.965 263 M CA -0.574 54.444 55.300 -0.470 0.000 0.930 263 M CB 2.784 35.226 32.600 -0.263 0.000 1.560 263 M HN 0.623 8.381 8.290 -0.887 0.000 0.438 264 Y N 5.966 126.028 120.300 -0.397 0.000 2.805 264 Y HA 0.456 nan 4.550 nan 0.000 0.339 264 Y C -3.178 172.665 175.900 -0.096 0.000 1.012 264 Y CA -2.958 55.046 58.100 -0.160 0.000 1.262 264 Y CB 2.192 40.656 38.460 0.006 0.000 1.100 264 Y HN 0.613 8.813 8.280 -0.133 0.000 0.559 265 P HA 0.421 nan 4.420 nan 0.000 0.323 265 P C -2.045 175.290 177.300 0.059 0.000 1.309 265 P CA -1.542 61.539 63.100 -0.031 0.000 0.739 265 P CB 1.635 33.254 31.700 -0.136 0.000 1.454 266 A N -1.650 121.202 122.820 0.054 0.000 2.301 266 A HA 0.277 nan 4.320 nan 0.000 0.312 266 A C -1.435 176.197 177.584 0.080 0.000 1.182 266 A CA -0.917 51.166 52.037 0.076 0.000 0.826 266 A CB 1.116 20.157 19.000 0.069 0.000 1.134 266 A HN 0.176 8.355 8.150 0.049 0.000 0.501 267 N N 1.621 120.366 118.700 0.076 0.000 3.038 267 N HA 0.205 nan 4.740 nan 0.000 0.307 267 N C -0.533 174.996 175.510 0.032 0.000 1.441 267 N CA -1.124 51.976 53.050 0.084 0.000 0.772 267 N CB 2.192 40.713 38.487 0.056 0.000 1.651 267 N HN -0.406 8.012 8.380 0.064 0.000 0.593 268 K N -1.790 118.618 120.400 0.013 0.000 2.137 268 K HA -0.041 nan 4.320 nan 0.000 0.202 268 K C 1.159 177.752 176.600 -0.011 0.000 1.052 268 K CA 1.852 58.141 56.287 0.004 0.000 0.961 268 K CB -0.024 32.478 32.500 0.003 0.000 0.741 268 K HN 0.237 8.498 8.250 0.018 0.000 0.452 269 K N -1.295 119.083 120.400 -0.037 0.000 2.211 269 K HA -0.098 nan 4.320 nan 0.000 0.203 269 K C -0.475 176.107 176.600 -0.031 0.000 1.050 269 K CA 1.585 57.849 56.287 -0.038 0.000 0.945 269 K CB -0.140 32.322 32.500 -0.062 0.000 0.732 269 K HN -0.107 8.111 8.250 -0.053 0.000 0.451 270 S N -1.458 114.221 115.700 -0.035 0.000 2.060 270 S HA 0.376 nan 4.470 nan 0.000 0.156 270 S C -1.191 173.423 174.600 0.022 0.000 1.690 270 S CA -3.256 54.946 58.200 0.003 0.000 1.238 270 S CB 0.373 63.594 63.200 0.034 0.000 1.150 270 S HN -0.394 7.851 8.310 -0.049 0.036 0.437 271 P HA -0.022 nan 4.420 nan 0.000 0.226 271 P C -0.311 177.006 177.300 0.028 0.000 1.153 271 P CA 1.305 64.418 63.100 0.023 0.000 0.777 271 P CB 0.291 32.000 31.700 0.016 0.000 0.794 272 K N -2.251 118.164 120.400 0.025 0.000 2.618 272 K HA 0.082 nan 4.320 nan 0.000 0.207 272 K C -1.041 175.575 176.600 0.027 0.000 1.058 272 K CA -0.590 55.709 56.287 0.021 0.000 1.086 272 K CB 0.618 33.124 32.500 0.010 0.000 0.827 272 K HN -0.228 7.998 8.250 0.022 0.037 0.481 273 G N -0.245 108.589 108.800 0.056 0.000 2.746 273 G HA2 -0.395 nan 3.960 nan 0.000 0.685 273 G HA3 -0.395 nan 3.960 nan 0.000 0.685 273 G C -1.927 172.983 174.900 0.016 0.000 1.350 273 G CA -0.341 44.814 45.100 0.092 0.000 0.837 273 G HN -0.379 7.787 8.290 0.062 0.161 0.564 274 K N -0.028 120.297 120.400 -0.125 0.000 2.276 274 K HA 0.068 nan 4.320 nan 0.000 0.198 274 K C 0.159 176.631 176.600 -0.213 0.000 1.052 274 K CA 0.199 56.346 56.287 -0.233 0.000 0.984 274 K CB 0.834 33.045 32.500 -0.482 0.000 0.836 274 K HN 0.296 8.441 8.250 -0.174 0.000 0.490 275 L N 0.831 121.908 121.223 -0.244 0.000 2.319 275 L HA 0.041 nan 4.340 nan 0.000 0.280 275 L C -0.232 176.572 176.870 -0.110 0.000 1.099 275 L CA -0.785 53.964 54.840 -0.151 0.000 0.828 275 L CB 0.147 42.136 42.059 -0.116 0.000 1.150 275 L HN -0.218 7.873 8.230 -0.231 0.000 0.442 276 R N 2.551 122.979 120.500 -0.120 0.000 2.590 276 R HA -0.073 nan 4.340 nan 0.000 0.274 276 R C 0.701 176.811 176.300 -0.317 0.000 1.061 276 R CA -0.847 55.112 56.100 -0.235 0.000 1.081 276 R CB -0.179 29.884 30.300 -0.396 0.000 0.984 276 R HN -0.125 8.509 8.270 -0.073 -0.408 0.448 277 L N 5.407 126.458 121.223 -0.286 0.000 1.988 277 L HA -0.156 nan 4.340 nan 0.000 0.207 277 L C 1.091 177.796 176.870 -0.276 0.000 1.071 277 L CA 3.408 58.119 54.840 -0.214 0.000 0.744 277 L CB 0.191 42.168 42.059 -0.137 0.000 0.893 277 L HN 0.663 8.638 8.230 -0.248 0.107 0.433 278 L N -3.803 117.187 121.223 -0.389 0.000 2.131 278 L HA -0.363 nan 4.340 nan 0.000 0.210 278 L C 0.403 177.199 176.870 -0.124 0.000 1.092 278 L CA 2.888 57.599 54.840 -0.216 0.000 0.759 278 L CB 0.099 42.094 42.059 -0.106 0.000 0.903 278 L HN 0.044 7.994 8.230 -0.466 0.000 0.435 279 Y N -12.186 108.101 120.300 -0.022 0.000 2.432 279 Y HA 0.133 nan 4.550 nan 0.000 0.252 279 Y C -0.426 175.462 175.900 -0.020 0.000 1.097 279 Y CA -1.263 56.825 58.100 -0.019 0.000 1.250 279 Y CB 0.691 39.139 38.460 -0.019 0.000 1.245 279 Y HN -0.589 6.997 8.280 -1.104 0.031 0.522 280 E N 0.139 120.319 120.200 -0.033 0.000 2.176 280 E HA 0.057 nan 4.350 nan 0.000 0.194 280 E C 1.463 178.040 176.600 -0.037 0.000 0.947 280 E CA 1.540 57.946 56.400 0.010 0.000 0.960 280 E CB 1.434 31.143 29.700 0.014 0.000 1.002 280 E HN -0.724 7.458 8.360 -0.298 0.000 0.479 281 C N 0.625 119.885 119.300 -0.065 0.000 2.413 281 C HA -0.309 nan 4.460 nan 0.000 0.276 281 C C 2.061 177.043 174.990 -0.014 0.000 1.236 281 C CA 4.800 63.801 59.018 -0.029 0.000 1.735 281 C CB -1.421 26.297 27.740 -0.036 0.000 2.031 281 C HN 0.242 8.407 8.230 -0.108 0.000 0.474 282 N N -0.303 118.377 118.700 -0.032 0.000 2.142 282 N HA -0.073 nan 4.740 nan 0.000 0.186 282 N C -1.108 174.401 175.510 -0.001 0.000 1.023 282 N CA 4.566 57.612 53.050 -0.006 0.000 0.852 282 N CB -1.507 36.973 38.487 -0.012 0.000 0.998 282 N HN 0.054 8.393 8.380 -0.068 0.000 0.424 283 P HA -0.255 nan 4.420 nan 0.000 0.215 283 P C 1.305 178.631 177.300 0.043 0.000 1.153 283 P CA 3.050 66.128 63.100 -0.037 0.000 0.853 283 P CB -0.169 31.475 31.700 -0.093 0.000 0.788 284 M N -3.268 116.345 119.600 0.021 0.000 2.132 284 M HA -0.257 nan 4.480 nan 0.000 0.263 284 M C 2.074 178.416 176.300 0.070 0.000 1.065 284 M CA 1.635 56.955 55.300 0.032 0.000 1.122 284 M CB -1.222 31.362 32.600 -0.027 0.000 1.365 284 M HN -0.548 7.738 8.290 -0.007 0.000 0.411 285 A N -0.374 122.490 122.820 0.074 0.000 1.933 285 A HA -0.292 nan 4.320 nan 0.000 0.218 285 A C 1.944 179.604 177.584 0.127 0.000 1.175 285 A CA 3.178 55.266 52.037 0.085 0.000 0.628 285 A CB -1.035 18.009 19.000 0.074 0.000 0.814 285 A HN 0.317 8.426 8.150 0.056 0.074 0.444 286 Y N -0.894 119.406 120.300 0.001 0.000 2.200 286 Y HA -0.439 nan 4.550 nan 0.000 0.290 286 Y C 1.991 177.897 175.900 0.009 0.000 1.137 286 Y CA 4.250 62.352 58.100 0.003 0.000 1.163 286 Y CB 0.384 38.836 38.460 -0.014 0.000 0.988 286 Y HN 0.046 8.465 8.280 0.231 0.000 0.518 287 V N 0.510 120.509 119.914 0.141 0.000 2.233 287 V HA -0.587 nan 4.120 nan 0.000 0.247 287 V C 1.896 177.987 176.094 -0.004 0.000 1.050 287 V CA 4.860 67.190 62.300 0.050 0.000 1.010 287 V CB -0.705 31.201 31.823 0.139 0.000 0.637 287 V HN 0.075 8.390 8.190 0.208 0.000 0.444 288 M N -1.054 118.567 119.600 0.035 0.000 2.089 288 M HA -0.508 nan 4.480 nan 0.000 0.257 288 M C 1.985 178.274 176.300 -0.018 0.000 1.071 288 M CA 2.806 58.117 55.300 0.019 0.000 1.096 288 M CB -0.528 32.096 32.600 0.040 0.000 1.330 288 M HN 0.308 8.640 8.290 0.069 0.000 0.403 289 E N -1.956 118.222 120.200 -0.037 0.000 2.152 289 E HA -0.288 nan 4.350 nan 0.000 0.192 289 E C 2.912 179.442 176.600 -0.116 0.000 0.983 289 E CA 2.774 59.139 56.400 -0.058 0.000 0.818 289 E CB -0.201 29.478 29.700 -0.035 0.000 0.758 289 E HN 0.128 8.370 8.360 -0.021 0.106 0.467 290 K N -1.509 118.763 120.400 -0.213 0.000 2.439 290 K HA -0.128 nan 4.320 nan 0.000 0.197 290 K C 0.953 177.482 176.600 -0.118 0.000 1.041 290 K CA 1.192 57.343 56.287 -0.227 0.000 0.970 290 K CB -0.259 32.001 32.500 -0.401 0.000 0.773 290 K HN -0.047 8.049 8.250 -0.257 0.000 0.479 291 A N -4.319 118.453 122.820 -0.081 0.000 2.423 291 A HA 0.280 nan 4.320 nan 0.000 0.246 291 A C -0.611 176.952 177.584 -0.034 0.000 1.278 291 A CA -0.742 51.267 52.037 -0.047 0.000 0.903 291 A CB -0.129 18.853 19.000 -0.030 0.000 0.997 291 A HN -0.447 7.508 8.150 -0.083 0.145 0.510 292 G N -3.129 105.649 108.800 -0.037 0.000 2.136 292 G HA2 -0.344 nan 3.960 nan 0.000 0.242 292 G HA3 -0.344 nan 3.960 nan 0.000 0.242 292 G C -0.405 174.488 174.900 -0.012 0.000 0.989 292 G CA -0.081 45.005 45.100 -0.023 0.000 0.682 292 G HN -0.289 7.796 8.290 -0.052 0.174 0.522 293 G N -1.026 107.768 108.800 -0.009 0.000 2.537 293 G HA2 0.683 nan 3.960 nan 0.000 0.323 293 G HA3 0.683 nan 3.960 nan 0.000 0.323 293 G C -2.138 172.767 174.900 0.008 0.000 1.207 293 G CA -1.376 43.728 45.100 0.007 0.000 0.976 293 G HN -0.321 7.959 8.290 -0.017 0.000 0.487 294 L N -0.886 120.347 121.223 0.016 0.000 2.334 294 L HA 0.322 nan 4.340 nan 0.000 0.272 294 L C -2.013 174.868 176.870 0.018 0.000 1.020 294 L CA -0.907 53.939 54.840 0.011 0.000 0.812 294 L CB 3.520 45.580 42.059 0.002 0.000 1.264 294 L HN -0.025 8.219 8.230 0.025 0.000 0.439 295 A N 0.510 123.337 122.820 0.013 0.000 2.414 295 A HA 0.663 nan 4.320 nan 0.000 0.286 295 A C -2.059 175.521 177.584 -0.006 0.000 1.073 295 A CA -0.600 51.447 52.037 0.017 0.000 0.727 295 A CB 2.578 21.601 19.000 0.039 0.000 1.215 295 A HN -0.102 8.229 8.150 0.008 -0.176 0.430 296 T N 4.445 118.978 114.554 -0.034 0.000 2.887 296 T HA 0.677 nan 4.350 nan 0.000 0.292 296 T C -0.327 174.314 174.700 -0.099 0.000 1.087 296 T CA -1.762 60.294 62.100 -0.074 0.000 1.009 296 T CB 3.207 72.010 68.868 -0.107 0.000 1.203 296 T HN 0.408 8.631 8.240 -0.029 0.000 0.518 297 T N 0.017 114.494 114.554 -0.130 0.000 3.037 297 T HA 0.443 nan 4.350 nan 0.000 0.252 297 T C 0.872 175.398 174.700 -0.291 0.000 1.073 297 T CA -0.359 61.655 62.100 -0.143 0.000 1.091 297 T CB 1.181 69.992 68.868 -0.096 0.000 0.935 297 T HN 0.778 8.942 8.240 -0.127 0.000 0.488 298 G N 1.331 109.879 108.800 -0.420 0.000 2.481 298 G HA2 -0.226 nan 3.960 nan 0.000 0.200 298 G HA3 -0.226 nan 3.960 nan 0.000 0.200 298 G C -0.265 174.299 174.900 -0.560 0.000 1.012 298 G CA 0.244 44.803 45.100 -0.901 0.000 0.676 298 G HN -0.422 7.648 8.290 -0.299 0.041 0.488 299 K N 0.425 120.662 120.400 -0.272 0.000 2.266 299 K HA 0.158 nan 4.320 nan 0.000 0.209 299 K C -0.207 176.335 176.600 -0.096 0.000 1.065 299 K CA 1.091 57.304 56.287 -0.123 0.000 0.946 299 K CB 1.696 34.159 32.500 -0.060 0.000 1.069 299 K HN -0.387 7.650 8.250 -0.245 0.066 0.472 300 E N -1.436 118.712 120.200 -0.086 0.000 2.299 300 E HA 0.239 nan 4.350 nan 0.000 0.260 300 E C -1.972 174.593 176.600 -0.058 0.000 0.944 300 E CA -1.974 54.391 56.400 -0.058 0.000 0.815 300 E CB 2.847 32.526 29.700 -0.035 0.000 1.252 300 E HN -0.588 7.713 8.360 -0.098 0.000 0.418 301 A N -1.480 121.319 122.820 -0.035 0.000 2.425 301 A HA 0.047 nan 4.320 nan 0.000 0.249 301 A C 1.282 178.859 177.584 -0.013 0.000 1.084 301 A CA 0.158 52.181 52.037 -0.023 0.000 0.781 301 A CB 0.504 19.501 19.000 -0.005 0.000 1.019 301 A HN 0.476 8.610 8.150 -0.027 0.000 0.490 302 V N 3.253 123.164 119.914 -0.006 0.000 2.626 302 V HA -0.292 nan 4.120 nan 0.000 0.252 302 V C 1.641 177.748 176.094 0.021 0.000 1.067 302 V CA 3.600 65.901 62.300 0.002 0.000 1.081 302 V CB -0.547 31.281 31.823 0.009 0.000 0.686 302 V HN 0.201 8.268 8.190 -0.007 0.119 0.468 303 L N -3.269 117.977 121.223 0.039 0.000 2.622 303 L HA -0.210 nan 4.340 nan 0.000 0.233 303 L C 0.114 177.015 176.870 0.052 0.000 1.156 303 L CA 1.676 56.554 54.840 0.064 0.000 0.866 303 L CB -1.116 41.001 42.059 0.096 0.000 0.980 303 L HN -0.156 8.071 8.230 0.035 0.024 0.448 304 D N -2.528 117.889 120.400 0.028 0.000 2.469 304 D HA 0.082 nan 4.640 nan 0.000 0.213 304 D C -0.094 176.210 176.300 0.007 0.000 1.135 304 D CA 0.312 54.324 54.000 0.020 0.000 0.834 304 D CB 1.208 42.016 40.800 0.012 0.000 1.009 304 D HN -0.638 7.663 8.370 0.019 0.080 0.507 305 I N 1.937 122.509 120.570 0.003 0.000 2.618 305 I HA -0.207 nan 4.170 nan 0.000 0.284 305 I C -0.780 175.331 176.117 -0.010 0.000 1.146 305 I CA 0.754 62.050 61.300 -0.007 0.000 1.425 305 I CB 0.506 38.498 38.000 -0.013 0.000 1.383 305 I HN -0.975 7.240 8.210 0.008 0.000 0.562 306 V N 7.246 127.151 119.914 -0.016 0.000 2.432 306 V HA 0.105 nan 4.120 nan 0.000 0.271 306 V C -1.498 174.578 176.094 -0.030 0.000 1.046 306 V CA -3.117 59.168 62.300 -0.025 0.000 0.945 306 V CB -0.346 31.462 31.823 -0.025 0.000 0.992 306 V HN 0.120 8.301 8.190 -0.015 0.000 0.471 307 P HA 0.161 nan 4.420 nan 0.000 0.271 307 P C -1.132 176.142 177.300 -0.043 0.000 1.216 307 P CA -0.091 62.983 63.100 -0.045 0.000 0.776 307 P CB 0.679 32.347 31.700 -0.053 0.000 0.881 308 T N -2.908 111.624 114.554 -0.037 0.000 2.989 308 T HA 0.164 nan 4.350 nan 0.000 0.250 308 T C -0.310 174.376 174.700 -0.022 0.000 0.981 308 T CA -0.523 61.561 62.100 -0.027 0.000 0.980 308 T CB 1.616 70.473 68.868 -0.018 0.000 1.133 308 T HN 0.451 8.982 8.240 -0.037 -0.313 0.489 309 D N 1.002 121.388 120.400 -0.024 0.000 2.498 309 D HA 0.329 nan 4.640 nan 0.000 0.247 309 D C 0.997 177.260 176.300 -0.062 0.000 1.070 309 D CA -1.429 52.564 54.000 -0.012 0.000 0.842 309 D CB 2.700 43.515 40.800 0.025 0.000 1.361 309 D HN -0.793 7.558 8.370 -0.031 0.000 0.484 310 I N -0.749 119.755 120.570 -0.110 0.000 2.530 310 I HA -0.258 nan 4.170 nan 0.000 0.257 310 I C 0.147 175.988 176.117 -0.460 0.000 1.179 310 I CA 2.361 63.507 61.300 -0.256 0.000 1.440 310 I CB -0.082 37.745 38.000 -0.287 0.000 1.087 310 I HN 0.621 8.797 8.210 -0.058 0.000 0.440 311 H N -2.473 116.621 119.070 0.040 0.000 2.488 311 H HA 0.250 nan 4.556 nan 0.000 0.294 311 H C -0.640 174.667 175.328 -0.035 0.000 1.088 311 H CA -1.706 54.362 56.048 0.033 0.000 1.086 311 H CB -0.948 28.857 29.762 0.071 0.000 1.569 311 H HN -0.828 7.494 8.280 -0.097 -0.100 0.548 312 Q N 1.428 121.203 119.800 -0.041 0.000 2.392 312 Q HA -0.042 nan 4.340 nan 0.000 0.262 312 Q C -1.012 174.948 176.000 -0.066 0.000 1.003 312 Q CA 0.498 56.280 55.803 -0.035 0.000 0.888 312 Q CB 1.199 29.909 28.738 -0.047 0.000 1.260 312 Q HN 0.010 8.088 8.270 -0.099 0.132 0.435 313 R N 1.111 121.586 120.500 -0.042 0.000 2.674 313 R HA 0.826 nan 4.340 nan 0.000 0.266 313 R C -1.930 174.343 176.300 -0.045 0.000 1.016 313 R CA -1.338 54.731 56.100 -0.052 0.000 1.062 313 R CB 2.320 32.602 30.300 -0.029 0.000 1.142 313 R HN 0.326 8.583 8.270 -0.022 0.000 0.517 314 A N -1.001 121.793 122.820 -0.043 0.000 2.577 314 A HA 0.365 nan 4.320 nan 0.000 0.297 314 A C -3.463 174.116 177.584 -0.009 0.000 1.060 314 A CA -1.827 50.193 52.037 -0.027 0.000 0.697 314 A CB 1.773 20.751 19.000 -0.036 0.000 1.281 314 A HN -0.026 8.092 8.150 -0.053 0.000 0.402 315 P HA 0.368 nan 4.420 nan 0.000 0.275 315 P C -1.831 175.480 177.300 0.018 0.000 1.228 315 P CA -0.628 62.492 63.100 0.034 0.000 0.786 315 P CB 0.671 32.382 31.700 0.018 0.000 0.927 316 I N 1.613 122.216 120.570 0.055 0.000 2.722 316 I HA 0.401 nan 4.170 nan 0.000 0.295 316 I C -2.331 173.814 176.117 0.048 0.000 1.161 316 I CA -1.163 60.169 61.300 0.052 0.000 1.032 316 I CB 4.292 42.351 38.000 0.097 0.000 1.244 316 I HN 0.202 8.471 8.210 0.099 0.000 0.421 317 I N 7.266 127.846 120.570 0.016 0.000 2.468 317 I HA 0.667 nan 4.170 nan 0.000 0.285 317 I C -2.075 174.076 176.117 0.056 0.000 1.039 317 I CA -0.986 60.317 61.300 0.005 0.000 1.074 317 I CB 2.185 40.131 38.000 -0.090 0.000 1.228 317 I HN 0.503 8.711 8.210 -0.003 0.000 0.436 318 L N 2.950 124.259 121.223 0.143 0.000 2.350 318 L HA 0.994 nan 4.340 nan 0.000 0.260 318 L C -1.334 175.623 176.870 0.145 0.000 1.015 318 L CA -2.093 52.825 54.840 0.129 0.000 0.821 318 L CB 2.746 44.892 42.059 0.145 0.000 1.370 318 L HN 0.355 8.711 8.230 0.210 0.000 0.416 319 G N -2.726 106.135 108.800 0.102 0.000 2.362 319 G HA2 -0.100 nan 3.960 nan 0.000 0.288 319 G HA3 -0.100 nan 3.960 nan 0.000 0.288 319 G C -1.824 173.121 174.900 0.075 0.000 1.305 319 G CA 0.138 45.303 45.100 0.108 0.000 0.910 319 G HN -0.275 8.058 8.290 0.073 0.000 0.518 320 S N 1.864 117.613 115.700 0.080 0.000 2.593 320 S HA 0.032 nan 4.470 nan 0.000 0.300 320 S C -0.247 174.387 174.600 0.056 0.000 1.267 320 S CA 0.022 58.257 58.200 0.058 0.000 1.065 320 S CB -0.642 62.596 63.200 0.064 0.000 0.807 320 S HN 0.100 8.471 8.310 0.102 0.000 0.499 321 P HA -0.287 nan 4.420 nan 0.000 0.214 321 P C 1.598 178.921 177.300 0.038 0.000 1.169 321 P CA 2.775 65.891 63.100 0.028 0.000 0.908 321 P CB 0.195 31.905 31.700 0.016 0.000 0.791 322 E N -2.862 117.367 120.200 0.047 0.000 2.265 322 E HA -0.339 nan 4.350 nan 0.000 0.196 322 E C 2.712 179.369 176.600 0.094 0.000 0.996 322 E CA 2.893 59.330 56.400 0.061 0.000 0.832 322 E CB -0.489 29.247 29.700 0.060 0.000 0.756 322 E HN 0.016 8.401 8.360 0.042 0.000 0.491 323 D N -0.071 120.403 120.400 0.122 0.000 2.216 323 D HA -0.023 nan 4.640 nan 0.000 0.208 323 D C 2.265 178.621 176.300 0.094 0.000 0.960 323 D CA 3.260 57.369 54.000 0.182 0.000 0.861 323 D CB 0.568 41.531 40.800 0.271 0.000 0.985 323 D HN -0.489 7.787 8.370 0.106 0.158 0.493 324 V N 1.257 121.196 119.914 0.042 0.000 2.287 324 V HA -0.449 nan 4.120 nan 0.000 0.248 324 V C 2.150 178.220 176.094 -0.041 0.000 1.053 324 V CA 5.031 67.313 62.300 -0.031 0.000 1.027 324 V CB -0.680 31.137 31.823 -0.011 0.000 0.646 324 V HN 0.098 8.326 8.190 0.064 0.000 0.447 325 T N 0.965 115.519 114.554 0.000 0.000 2.788 325 T HA -0.387 nan 4.350 nan 0.000 0.268 325 T C 1.381 176.092 174.700 0.018 0.000 1.044 325 T CA 4.948 67.051 62.100 0.005 0.000 1.139 325 T CB -0.697 68.181 68.868 0.016 0.000 0.867 325 T HN 0.006 8.256 8.240 0.017 0.000 0.454 326 E N 2.091 122.324 120.200 0.055 0.000 2.085 326 E HA -0.336 nan 4.350 nan 0.000 0.194 326 E C 1.868 178.510 176.600 0.070 0.000 0.994 326 E CA 3.020 59.480 56.400 0.101 0.000 0.801 326 E CB -0.159 29.664 29.700 0.205 0.000 0.743 326 E HN -0.629 7.691 8.360 0.072 0.083 0.453 327 L N -0.515 120.653 121.223 -0.092 0.000 2.093 327 L HA -0.253 nan 4.340 nan 0.000 0.208 327 L C 1.642 178.518 176.870 0.010 0.000 1.085 327 L CA 3.036 57.743 54.840 -0.222 0.000 0.755 327 L CB 0.049 41.778 42.059 -0.551 0.000 0.904 327 L HN -0.332 7.756 8.230 -0.121 0.069 0.435 328 L N -1.741 119.483 121.223 0.003 0.000 2.093 328 L HA -0.519 nan 4.340 nan 0.000 0.208 328 L C 2.020 178.917 176.870 0.045 0.000 1.085 328 L CA 3.416 58.282 54.840 0.042 0.000 0.755 328 L CB -0.717 41.335 42.059 -0.011 0.000 0.904 328 L HN 0.195 8.319 8.230 -0.036 0.084 0.435 329 E N -0.443 119.764 120.200 0.013 0.000 2.085 329 E HA -0.405 nan 4.350 nan 0.000 0.194 329 E C 2.748 179.315 176.600 -0.056 0.000 0.994 329 E CA 3.355 59.747 56.400 -0.013 0.000 0.801 329 E CB -0.265 29.428 29.700 -0.011 0.000 0.743 329 E HN -0.021 8.346 8.360 0.012 0.000 0.453 330 I N -1.249 119.289 120.570 -0.052 0.000 2.353 330 I HA -0.402 nan 4.170 nan 0.000 0.248 330 I C 1.800 177.768 176.117 -0.249 0.000 1.119 330 I CA 3.490 64.692 61.300 -0.164 0.000 1.417 330 I CB -0.066 37.907 38.000 -0.045 0.000 1.078 330 I HN -0.715 7.394 8.210 -0.003 0.099 0.421 331 Y N -0.261 119.970 120.300 -0.115 0.000 2.181 331 Y HA -0.426 nan 4.550 nan 0.000 0.288 331 Y C 2.269 178.118 175.900 -0.085 0.000 1.146 331 Y CA 4.402 62.464 58.100 -0.064 0.000 1.164 331 Y CB 0.019 38.447 38.460 -0.054 0.000 0.982 331 Y HN -0.300 7.970 8.280 0.146 0.098 0.515 332 Q N -1.158 118.673 119.800 0.052 0.000 2.084 332 Q HA -0.391 nan 4.340 nan 0.000 0.202 332 Q C 2.056 178.011 176.000 -0.077 0.000 0.978 332 Q CA 3.147 58.951 55.803 0.002 0.000 0.844 332 Q CB -0.113 28.623 28.738 -0.003 0.000 0.898 332 Q HN 0.069 8.384 8.270 0.074 0.000 0.426 333 K N -1.551 118.729 120.400 -0.200 0.000 2.585 333 K HA -0.256 nan 4.320 nan 0.000 0.194 333 K C 0.457 176.866 176.600 -0.318 0.000 1.037 333 K CA 1.718 57.835 56.287 -0.284 0.000 0.964 333 K CB -0.105 32.166 32.500 -0.381 0.000 0.787 333 K HN -0.503 7.622 8.250 -0.209 0.000 0.488 334 H N -3.637 115.411 119.070 -0.038 0.000 2.649 334 H HA 0.188 nan 4.556 nan 0.000 0.258 334 H C -1.481 173.832 175.328 -0.024 0.000 1.165 334 H CA -0.688 55.328 56.048 -0.054 0.000 1.006 334 H CB 0.467 30.156 29.762 -0.122 0.000 1.743 334 H HN -0.331 7.685 8.280 -0.128 0.188 0.609 335 A N 0.000 122.866 122.820 0.076 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.076 52.037 0.065 0.000 0.836 335 A CB 0.000 19.038 19.000 0.063 0.000 0.831 335 A HN 0.000 8.173 8.150 0.039 0.000 0.486