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 1fbe_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 0.000 177.708 177.584 0.207 0.000 1.274 5 A CA 0.000 52.098 52.037 0.102 0.000 0.836 5 A CB 0.000 19.039 19.000 0.065 0.000 0.831 6 F N 0.081 120.031 119.950 0.000 0.000 2.130 6 F HA -0.119 nan 4.527 nan 0.000 0.425 6 F C -1.567 174.235 175.800 0.003 0.000 1.184 6 F CA 1.693 59.694 58.000 0.002 0.000 1.394 6 F CB -0.265 38.736 39.000 0.001 0.000 2.171 6 F HN 0.692 9.122 8.300 0.218 0.000 0.741 7 D N 3.407 123.924 120.400 0.194 0.000 2.362 7 D HA 0.132 nan 4.640 nan 0.000 0.247 7 D C -0.431 175.835 176.300 -0.056 0.000 1.050 7 D CA -0.671 53.342 54.000 0.021 0.000 0.839 7 D CB 1.937 42.774 40.800 0.063 0.000 1.283 7 D HN -0.265 8.336 8.370 0.384 0.000 0.477 8 T N 0.476 114.954 114.554 -0.127 0.000 3.057 8 T HA -0.010 nan 4.350 nan 0.000 0.254 8 T C 0.411 175.090 174.700 -0.034 0.000 1.094 8 T CA 0.011 62.039 62.100 -0.121 0.000 1.088 8 T CB 0.103 68.875 68.868 -0.160 0.000 0.934 8 T HN 0.109 8.273 8.240 -0.127 0.000 0.497 9 N N 1.380 120.073 118.700 -0.012 0.000 2.762 9 N HA 0.133 nan 4.740 nan 0.000 0.252 9 N C -1.720 173.810 175.510 0.032 0.000 1.269 9 N CA 0.398 53.455 53.050 0.011 0.000 0.799 9 N CB 0.748 39.234 38.487 -0.001 0.000 1.173 9 N HN -0.098 8.224 8.380 -0.015 0.049 0.516 10 I N -1.497 119.103 120.570 0.051 0.000 2.433 10 I HA 0.238 nan 4.170 nan 0.000 0.292 10 I C -0.368 175.803 176.117 0.091 0.000 1.001 10 I CA -0.928 60.411 61.300 0.066 0.000 1.119 10 I CB 1.954 39.996 38.000 0.071 0.000 1.289 10 I HN -0.348 7.893 8.210 0.052 0.000 0.438 11 V N 7.114 127.092 119.914 0.107 0.000 2.313 11 V HA 0.075 nan 4.120 nan 0.000 0.252 11 V C -0.075 176.131 176.094 0.188 0.000 1.112 11 V CA -0.681 61.718 62.300 0.165 0.000 0.984 11 V CB -1.950 29.994 31.823 0.202 0.000 1.157 11 V HN 0.508 8.750 8.190 0.087 0.000 0.493 12 T N 2.903 117.563 114.554 0.176 0.000 2.907 12 T HA 0.259 nan 4.350 nan 0.000 0.298 12 T C 0.973 175.802 174.700 0.215 0.000 1.017 12 T CA -0.971 61.234 62.100 0.176 0.000 1.118 12 T CB 1.572 70.512 68.868 0.121 0.000 0.948 12 T HN -0.356 7.946 8.240 0.150 0.028 0.531 13 L N 3.732 125.059 121.223 0.173 0.000 2.051 13 L HA -0.419 nan 4.340 nan 0.000 0.214 13 L C 0.789 177.715 176.870 0.093 0.000 1.076 13 L CA 4.199 59.077 54.840 0.063 0.000 0.758 13 L CB -0.150 41.657 42.059 -0.421 0.000 0.890 13 L HN 0.079 8.413 8.230 0.173 0.000 0.433 14 T N -0.123 114.454 114.554 0.038 0.000 2.580 14 T HA -0.502 nan 4.350 nan 0.000 0.265 14 T C 1.995 176.731 174.700 0.061 0.000 1.063 14 T CA 4.939 67.052 62.100 0.023 0.000 1.170 14 T CB -0.874 68.001 68.868 0.012 0.000 0.863 14 T HN -0.067 8.189 8.240 0.026 0.000 0.418 15 R N 1.277 121.832 120.500 0.091 0.000 2.105 15 R HA -0.362 nan 4.340 nan 0.000 0.239 15 R C 1.934 178.304 176.300 0.116 0.000 1.135 15 R CA 3.139 59.294 56.100 0.091 0.000 0.967 15 R CB -0.215 30.148 30.300 0.104 0.000 0.861 15 R HN -0.700 7.627 8.270 0.095 0.000 0.442 16 F N 0.200 120.184 119.950 0.058 0.000 1.999 16 F HA -0.300 nan 4.527 nan 0.000 0.293 16 F C 2.108 177.940 175.800 0.053 0.000 1.173 16 F CA 3.542 61.592 58.000 0.083 0.000 1.162 16 F CB 0.156 39.261 39.000 0.174 0.000 0.981 16 F HN -0.093 8.289 8.300 0.341 0.122 0.479 17 V N 0.347 120.346 119.914 0.143 0.000 2.546 17 V HA -0.559 nan 4.120 nan 0.000 0.254 17 V C 1.696 177.726 176.094 -0.106 0.000 1.076 17 V CA 4.251 66.537 62.300 -0.024 0.000 1.087 17 V CB -0.779 31.095 31.823 0.084 0.000 0.674 17 V HN 0.260 8.727 8.190 0.461 0.000 0.470 18 M N -1.007 118.552 119.600 -0.069 0.000 2.200 18 M HA -0.415 nan 4.480 nan 0.000 0.265 18 M C 1.360 177.603 176.300 -0.096 0.000 1.066 18 M CA 4.430 59.694 55.300 -0.061 0.000 1.127 18 M CB -0.035 32.548 32.600 -0.028 0.000 1.379 18 M HN 0.251 8.504 8.290 -0.021 0.024 0.420 19 E N -2.616 117.493 120.200 -0.152 0.000 2.409 19 E HA -0.302 nan 4.350 nan 0.000 0.198 19 E C 2.095 178.574 176.600 -0.201 0.000 1.024 19 E CA 2.435 58.734 56.400 -0.168 0.000 0.861 19 E CB -0.561 29.020 29.700 -0.198 0.000 0.788 19 E HN -0.290 7.885 8.360 -0.161 0.088 0.521 20 Q N -1.662 117.999 119.800 -0.232 0.000 2.287 20 Q HA 0.041 nan 4.340 nan 0.000 0.201 20 Q C 2.435 178.388 176.000 -0.079 0.000 0.946 20 Q CA 1.218 56.921 55.803 -0.167 0.000 0.868 20 Q CB 0.172 28.798 28.738 -0.186 0.000 0.967 20 Q HN -0.658 7.336 8.270 -0.260 0.121 0.516 21 G N 0.209 108.973 108.800 -0.059 0.000 2.440 21 G HA2 -0.388 nan 3.960 nan 0.000 0.218 21 G HA3 -0.388 nan 3.960 nan 0.000 0.218 21 G C 0.846 175.737 174.900 -0.014 0.000 1.154 21 G CA 1.977 47.065 45.100 -0.021 0.000 0.767 21 G HN 0.480 8.621 8.290 -0.075 0.104 0.552 22 R N 1.099 121.583 120.500 -0.025 0.000 2.100 22 R HA -0.145 nan 4.340 nan 0.000 0.220 22 R C 2.672 178.961 176.300 -0.018 0.000 1.091 22 R CA 2.540 58.630 56.100 -0.016 0.000 0.986 22 R CB 0.053 30.343 30.300 -0.017 0.000 0.888 22 R HN -0.385 7.862 8.270 -0.039 0.000 0.444 23 K N -0.214 120.168 120.400 -0.030 0.000 2.209 23 K HA -0.141 nan 4.320 nan 0.000 0.204 23 K C 0.954 177.545 176.600 -0.015 0.000 1.048 23 K CA 2.337 58.608 56.287 -0.025 0.000 0.940 23 K CB -0.355 32.122 32.500 -0.037 0.000 0.729 23 K HN -0.156 8.067 8.250 -0.045 0.000 0.451 24 A N -2.128 120.684 122.820 -0.013 0.000 2.500 24 A HA 0.163 nan 4.320 nan 0.000 0.267 24 A C -0.744 176.845 177.584 0.008 0.000 1.290 24 A CA -0.975 51.061 52.037 -0.000 0.000 0.928 24 A CB 0.383 19.384 19.000 0.002 0.000 1.066 24 A HN -0.405 7.712 8.150 -0.020 0.021 0.516 25 R N -3.148 117.356 120.500 0.006 0.000 3.973 25 R HA -0.313 nan 4.340 nan 0.000 0.322 25 R C 0.781 177.095 176.300 0.023 0.000 1.238 25 R CA 0.485 56.592 56.100 0.012 0.000 0.937 25 R CB -1.346 28.960 30.300 0.011 0.000 1.340 25 R HN -0.037 8.042 8.270 -0.001 0.191 0.552 26 G N -0.635 108.183 108.800 0.030 0.000 3.353 26 G HA2 0.096 nan 3.960 nan 0.000 0.247 26 G HA3 0.096 nan 3.960 nan 0.000 0.247 26 G C -0.111 174.829 174.900 0.066 0.000 1.025 26 G CA -0.175 44.957 45.100 0.052 0.000 1.863 26 G HN -0.138 8.103 8.290 0.022 0.063 0.635 27 T N -2.401 112.184 114.554 0.053 0.000 8.633 27 T HA -0.446 nan 4.350 nan 0.000 0.408 27 T C 0.983 175.715 174.700 0.053 0.000 1.509 27 T CA 1.241 63.374 62.100 0.054 0.000 2.486 27 T CB -1.412 67.497 68.868 0.068 0.000 2.980 27 T HN 0.358 8.517 8.240 0.041 0.106 1.291 28 G N 1.072 109.900 108.800 0.047 0.000 2.187 28 G HA2 -0.494 nan 3.960 nan 0.000 0.261 28 G HA3 -0.494 nan 3.960 nan 0.000 0.261 28 G C 0.272 175.197 174.900 0.041 0.000 1.000 28 G CA 0.355 45.471 45.100 0.026 0.000 0.718 28 G HN 0.097 8.304 8.290 0.049 0.113 0.519 29 E N 0.063 120.322 120.200 0.099 0.000 2.110 29 E HA -0.389 nan 4.350 nan 0.000 0.193 29 E C 1.147 177.766 176.600 0.032 0.000 0.988 29 E CA 2.722 59.212 56.400 0.151 0.000 0.804 29 E CB -0.160 29.751 29.700 0.352 0.000 0.745 29 E HN -0.646 7.729 8.360 0.122 0.058 0.458 30 M N -0.721 118.857 119.600 -0.036 0.000 2.113 30 M HA -0.394 nan 4.480 nan 0.000 0.255 30 M C 1.484 177.687 176.300 -0.161 0.000 1.073 30 M CA 3.469 58.655 55.300 -0.191 0.000 1.091 30 M CB -0.900 31.643 32.600 -0.095 0.000 1.309 30 M HN 0.135 8.465 8.290 0.067 0.000 0.407 31 T N 0.257 114.758 114.554 -0.089 0.000 2.516 31 T HA -0.504 nan 4.350 nan 0.000 0.261 31 T C 2.347 176.984 174.700 -0.106 0.000 1.130 31 T CA 4.889 66.937 62.100 -0.086 0.000 1.193 31 T CB -0.663 68.177 68.868 -0.047 0.000 0.864 31 T HN -0.063 8.040 8.240 -0.052 0.106 0.410 32 Q N 1.318 121.072 119.800 -0.077 0.000 2.082 32 Q HA -0.456 nan 4.340 nan 0.000 0.211 32 Q C 2.182 178.104 176.000 -0.129 0.000 1.002 32 Q CA 3.371 59.121 55.803 -0.089 0.000 0.868 32 Q CB -0.652 28.056 28.738 -0.050 0.000 0.931 32 Q HN -0.564 7.678 8.270 -0.047 0.000 0.414 33 L N -0.980 120.161 121.223 -0.137 0.000 1.944 33 L HA -0.439 nan 4.340 nan 0.000 0.218 33 L C 1.993 178.721 176.870 -0.237 0.000 1.075 33 L CA 3.023 57.753 54.840 -0.183 0.000 0.767 33 L CB -0.062 41.850 42.059 -0.245 0.000 0.890 33 L HN -0.663 7.496 8.230 -0.114 0.002 0.434 34 L N -2.751 118.312 121.223 -0.267 0.000 2.013 34 L HA -0.594 nan 4.340 nan 0.000 0.212 34 L C 2.079 178.781 176.870 -0.280 0.000 1.073 34 L CA 3.370 58.018 54.840 -0.321 0.000 0.753 34 L CB -0.616 41.266 42.059 -0.294 0.000 0.890 34 L HN 0.156 8.238 8.230 -0.246 0.000 0.432 35 N N -1.292 117.285 118.700 -0.205 0.000 2.069 35 N HA -0.483 nan 4.740 nan 0.000 0.196 35 N C 2.294 177.713 175.510 -0.151 0.000 1.024 35 N CA 3.668 56.624 53.050 -0.156 0.000 0.869 35 N CB -0.053 38.363 38.487 -0.119 0.000 1.035 35 N HN 0.285 8.553 8.380 -0.185 0.000 0.434 36 S N 0.062 115.662 115.700 -0.167 0.000 2.383 36 S HA -0.280 nan 4.470 nan 0.000 0.227 36 S C 1.717 176.210 174.600 -0.179 0.000 1.026 36 S CA 4.074 62.178 58.200 -0.159 0.000 0.981 36 S CB -0.085 63.016 63.200 -0.166 0.000 0.818 36 S HN -0.417 7.699 8.310 -0.176 0.088 0.472 37 L N 1.641 122.715 121.223 -0.248 0.000 2.141 37 L HA -0.274 nan 4.340 nan 0.000 0.209 37 L C 1.061 177.798 176.870 -0.222 0.000 1.094 37 L CA 3.184 57.849 54.840 -0.291 0.000 0.763 37 L CB -0.141 41.633 42.059 -0.475 0.000 0.908 37 L HN -0.408 7.565 8.230 -0.271 0.094 0.437 38 C N -0.895 118.277 119.300 -0.214 0.000 2.442 38 C HA -0.440 nan 4.460 nan 0.000 0.279 38 C C 1.828 176.825 174.990 0.011 0.000 1.237 38 C CA 5.041 63.983 59.018 -0.125 0.000 1.722 38 C CB -2.014 25.657 27.740 -0.115 0.000 2.056 38 C HN 0.557 8.528 8.230 -0.236 0.118 0.469 39 T N 1.438 115.980 114.554 -0.020 0.000 2.685 39 T HA -0.453 nan 4.350 nan 0.000 0.268 39 T C 1.591 176.291 174.700 0.000 0.000 1.034 39 T CA 5.191 67.290 62.100 -0.003 0.000 1.149 39 T CB -0.491 68.356 68.868 -0.036 0.000 0.860 39 T HN -0.193 8.012 8.240 -0.059 0.000 0.449 40 A N 0.727 123.528 122.820 -0.032 0.000 1.845 40 A HA -0.228 nan 4.320 nan 0.000 0.215 40 A C 1.598 179.210 177.584 0.048 0.000 1.195 40 A CA 3.298 55.323 52.037 -0.021 0.000 0.616 40 A CB -0.847 18.114 19.000 -0.065 0.000 0.832 40 A HN -0.197 7.911 8.150 -0.070 0.000 0.443 41 V N -0.633 119.339 119.914 0.096 0.000 2.317 41 V HA -0.583 nan 4.120 nan 0.000 0.251 41 V C 2.317 178.611 176.094 0.333 0.000 1.065 41 V CA 4.592 67.051 62.300 0.265 0.000 1.049 41 V CB -1.109 30.839 31.823 0.208 0.000 0.651 41 V HN 0.264 8.470 8.190 0.027 0.000 0.450 42 K N -1.685 118.867 120.400 0.254 0.000 1.984 42 K HA -0.360 nan 4.320 nan 0.000 0.209 42 K C 1.980 178.621 176.600 0.068 0.000 1.046 42 K CA 3.460 59.854 56.287 0.179 0.000 0.934 42 K CB -0.291 32.290 32.500 0.135 0.000 0.717 42 K HN -0.070 8.290 8.250 0.214 0.018 0.438 43 A N -0.496 122.345 122.820 0.034 0.000 1.917 43 A HA -0.283 nan 4.320 nan 0.000 0.219 43 A C 2.283 179.836 177.584 -0.052 0.000 1.182 43 A CA 2.961 54.991 52.037 -0.011 0.000 0.633 43 A CB -0.885 18.106 19.000 -0.014 0.000 0.819 43 A HN -0.556 7.624 8.150 0.049 0.000 0.448 44 I N -2.395 118.130 120.570 -0.076 0.000 2.113 44 I HA -0.657 nan 4.170 nan 0.000 0.238 44 I C 1.823 177.756 176.117 -0.308 0.000 1.070 44 I CA 4.279 65.458 61.300 -0.200 0.000 1.332 44 I CB -0.313 37.527 38.000 -0.267 0.000 1.044 44 I HN -0.071 8.118 8.210 -0.023 0.008 0.402 45 S N -0.920 114.580 115.700 -0.333 0.000 2.372 45 S HA -0.511 nan 4.470 nan 0.000 0.227 45 S C 2.264 176.805 174.600 -0.099 0.000 1.044 45 S CA 3.993 62.066 58.200 -0.212 0.000 1.050 45 S CB -0.112 63.157 63.200 0.115 0.000 0.901 45 S HN -0.533 7.654 8.310 -0.205 0.000 0.447 46 T N 3.099 117.615 114.554 -0.063 0.000 2.597 46 T HA -0.440 nan 4.350 nan 0.000 0.267 46 T C 1.595 176.256 174.700 -0.064 0.000 1.053 46 T CA 4.511 66.581 62.100 -0.051 0.000 1.165 46 T CB -0.487 68.356 68.868 -0.042 0.000 0.863 46 T HN -0.413 7.799 8.240 -0.047 0.000 0.427 47 A N 0.424 123.195 122.820 -0.082 0.000 1.917 47 A HA -0.170 nan 4.320 nan 0.000 0.219 47 A C 1.393 178.923 177.584 -0.089 0.000 1.182 47 A CA 3.079 55.067 52.037 -0.081 0.000 0.633 47 A CB -0.627 18.319 19.000 -0.091 0.000 0.819 47 A HN -0.580 7.517 8.150 -0.089 0.000 0.448 48 V N -3.774 116.065 119.914 -0.125 0.000 2.515 48 V HA -0.226 nan 4.120 nan 0.000 0.250 48 V C 2.676 178.732 176.094 -0.062 0.000 1.058 48 V CA 2.851 65.085 62.300 -0.111 0.000 1.064 48 V CB -0.778 30.940 31.823 -0.176 0.000 0.675 48 V HN -0.354 7.623 8.190 -0.163 0.114 0.461 49 R N 0.742 121.210 120.500 -0.053 0.000 2.056 49 R HA -0.152 nan 4.340 nan 0.000 0.227 49 R C 2.591 178.872 176.300 -0.032 0.000 1.149 49 R CA 2.737 58.818 56.100 -0.032 0.000 0.937 49 R CB 0.047 30.331 30.300 -0.026 0.000 0.835 49 R HN -0.265 7.835 8.270 -0.066 0.130 0.430 50 K N -0.344 120.035 120.400 -0.035 0.000 2.665 50 K HA -0.091 nan 4.320 nan 0.000 0.196 50 K C 0.332 176.913 176.600 -0.032 0.000 1.021 50 K CA 0.550 56.818 56.287 -0.031 0.000 1.066 50 K CB -0.930 31.553 32.500 -0.030 0.000 0.849 50 K HN -0.344 7.882 8.250 -0.039 0.000 0.500 51 A N -0.331 122.467 122.820 -0.037 0.000 1.929 51 A HA -0.271 nan 4.320 nan 0.000 0.221 51 A C 1.598 179.164 177.584 -0.029 0.000 1.211 51 A CA 2.800 54.814 52.037 -0.037 0.000 0.657 51 A CB -0.440 18.537 19.000 -0.037 0.000 0.827 51 A HN -0.491 7.421 8.150 -0.039 0.215 0.462 52 G N -4.954 103.831 108.800 -0.024 0.000 3.523 52 G HA2 0.066 nan 3.960 nan 0.000 0.270 52 G HA3 0.066 nan 3.960 nan 0.000 0.270 52 G C -0.221 174.669 174.900 -0.018 0.000 1.134 52 G CA 0.006 45.095 45.100 -0.020 0.000 0.825 52 G HN 0.168 8.412 8.290 -0.024 0.031 0.534 53 I N -1.353 119.205 120.570 -0.019 0.000 4.102 53 I HA 0.230 nan 4.170 nan 0.000 0.325 53 I C -0.041 176.066 176.117 -0.018 0.000 1.471 53 I CA -0.292 60.998 61.300 -0.017 0.000 1.133 53 I CB 0.368 38.358 38.000 -0.017 0.000 1.184 53 I HN 0.101 8.223 8.210 -0.022 0.075 0.451 54 A N -0.079 122.729 122.820 -0.019 0.000 1.911 54 A HA -0.047 nan 4.320 nan 0.000 0.212 54 A C 0.682 178.257 177.584 -0.016 0.000 1.189 54 A CA 1.702 53.727 52.037 -0.019 0.000 0.639 54 A CB 0.088 19.074 19.000 -0.023 0.000 0.839 54 A HN 0.325 8.463 8.150 -0.020 0.000 0.449 73 L N 0.472 121.684 121.223 -0.018 0.000 2.796 73 L HA -0.535 nan 4.340 nan 0.000 0.233 73 L C 1.019 177.878 176.870 -0.018 0.000 2.625 73 L CA 2.511 57.335 54.840 -0.027 0.000 0.742 73 L CB -0.615 41.421 42.059 -0.040 0.000 1.936 73 L HN 0.375 8.593 8.230 -0.020 0.000 0.388 74 D N -2.796 117.598 120.400 -0.010 0.000 2.248 74 D HA -0.484 nan 4.640 nan 0.000 0.191 74 D C 2.011 178.320 176.300 0.013 0.000 1.013 74 D CA 2.830 56.833 54.000 0.006 0.000 0.883 74 D CB -0.640 40.164 40.800 0.007 0.000 0.915 74 D HN 0.173 8.535 8.370 -0.014 0.000 0.448 75 V N 0.500 120.419 119.914 0.007 0.000 2.229 75 V HA -0.361 nan 4.120 nan 0.000 0.243 75 V C 1.771 177.874 176.094 0.015 0.000 1.042 75 V CA 4.251 66.558 62.300 0.012 0.000 1.000 75 V CB -0.575 31.252 31.823 0.006 0.000 0.637 75 V HN -0.133 7.939 8.190 0.001 0.119 0.446 76 L N -2.142 119.084 121.223 0.004 0.000 2.127 76 L HA -0.509 nan 4.340 nan 0.000 0.211 76 L C 2.109 178.981 176.870 0.003 0.000 1.089 76 L CA 3.372 58.212 54.840 0.001 0.000 0.757 76 L CB -0.841 41.212 42.059 -0.010 0.000 0.899 76 L HN -0.078 8.151 8.230 -0.001 0.000 0.434 77 S N -0.736 114.965 115.700 0.001 0.000 2.368 77 S HA -0.408 nan 4.470 nan 0.000 0.225 77 S C 1.909 176.533 174.600 0.040 0.000 1.030 77 S CA 4.126 62.330 58.200 0.006 0.000 0.999 77 S CB -0.683 62.520 63.200 0.005 0.000 0.844 77 S HN 0.428 8.603 8.310 -0.003 0.133 0.459 78 N N 1.308 120.048 118.700 0.067 0.000 2.039 78 N HA -0.278 nan 4.740 nan 0.000 0.193 78 N C 1.711 177.279 175.510 0.098 0.000 1.044 78 N CA 3.048 56.174 53.050 0.126 0.000 0.847 78 N CB -0.093 38.461 38.487 0.111 0.000 1.030 78 N HN -0.166 8.054 8.380 0.050 0.190 0.422 79 D N 0.297 120.733 120.400 0.061 0.000 2.133 79 D HA -0.357 nan 4.640 nan 0.000 0.195 79 D C 2.504 178.819 176.300 0.025 0.000 0.997 79 D CA 3.773 57.800 54.000 0.046 0.000 0.840 79 D CB -0.263 40.555 40.800 0.029 0.000 0.947 79 D HN -0.012 8.388 8.370 0.049 0.000 0.452 80 L N -0.391 120.837 121.223 0.009 0.000 2.027 80 L HA -0.234 nan 4.340 nan 0.000 0.206 80 L C 1.461 178.308 176.870 -0.038 0.000 1.074 80 L CA 3.485 58.317 54.840 -0.014 0.000 0.745 80 L CB -0.100 41.947 42.059 -0.020 0.000 0.898 80 L HN -0.150 8.079 8.230 0.012 0.008 0.433 81 V N 0.387 120.269 119.914 -0.053 0.000 2.287 81 V HA -0.516 nan 4.120 nan 0.000 0.248 81 V C 2.182 178.180 176.094 -0.160 0.000 1.053 81 V CA 4.559 66.763 62.300 -0.160 0.000 1.027 81 V CB -1.148 30.524 31.823 -0.252 0.000 0.646 81 V HN -0.092 8.087 8.190 -0.018 0.000 0.447 82 I N -1.276 119.277 120.570 -0.027 0.000 2.053 82 I HA -0.653 nan 4.170 nan 0.000 0.236 82 I C 1.745 177.868 176.117 0.009 0.000 1.038 82 I CA 3.447 64.779 61.300 0.053 0.000 1.304 82 I CB -2.042 36.025 38.000 0.112 0.000 1.023 82 I HN 0.160 8.392 8.210 0.037 0.000 0.395 83 N N -0.168 118.538 118.700 0.010 0.000 2.061 83 N HA -0.333 nan 4.740 nan 0.000 0.193 83 N C 2.503 177.999 175.510 -0.024 0.000 1.030 83 N CA 3.626 56.679 53.050 0.004 0.000 0.856 83 N CB 0.505 38.995 38.487 0.004 0.000 1.023 83 N HN -0.265 8.125 8.380 0.016 0.000 0.424 84 V N -3.017 116.863 119.914 -0.056 0.000 2.453 84 V HA -0.267 nan 4.120 nan 0.000 0.247 84 V C 1.893 177.930 176.094 -0.095 0.000 1.048 84 V CA 2.776 65.028 62.300 -0.081 0.000 1.049 84 V CB -1.064 30.699 31.823 -0.100 0.000 0.672 84 V HN 0.082 8.235 8.190 -0.061 0.000 0.457 85 L N -0.607 120.554 121.223 -0.104 0.000 1.989 85 L HA -0.487 nan 4.340 nan 0.000 0.211 85 L C 2.599 179.451 176.870 -0.029 0.000 1.071 85 L CA 3.144 57.924 54.840 -0.100 0.000 0.749 85 L CB -0.654 41.335 42.059 -0.116 0.000 0.890 85 L HN -0.048 8.098 8.230 -0.112 0.017 0.431 86 K N -0.210 120.197 120.400 0.012 0.000 2.001 86 K HA -0.451 nan 4.320 nan 0.000 0.214 86 K C 2.430 179.084 176.600 0.090 0.000 1.050 86 K CA 3.719 60.050 56.287 0.073 0.000 0.934 86 K CB -0.236 32.308 32.500 0.074 0.000 0.718 86 K HN 0.107 8.357 8.250 0.000 0.000 0.443 87 S N -1.423 114.281 115.700 0.007 0.000 2.595 87 S HA -0.124 nan 4.470 nan 0.000 0.235 87 S C 0.778 175.136 174.600 -0.402 0.000 0.974 87 S CA 2.398 60.529 58.200 -0.114 0.000 0.942 87 S CB -0.733 62.391 63.200 -0.126 0.000 0.766 87 S HN -0.542 7.760 8.310 -0.014 0.000 0.536 88 S N 0.935 116.512 115.700 -0.204 0.000 2.561 88 S HA -0.124 nan 4.470 nan 0.000 0.225 88 S C 0.298 174.844 174.600 -0.091 0.000 0.977 88 S CA 1.052 59.120 58.200 -0.221 0.000 0.926 88 S CB 0.448 63.574 63.200 -0.123 0.000 0.769 88 S HN -0.242 7.812 8.310 -0.089 0.203 0.533 89 F N -2.712 117.247 119.950 0.015 0.000 3.093 89 F HA -0.358 nan 4.527 nan 0.000 0.287 89 F C -1.135 174.702 175.800 0.060 0.000 0.882 89 F CA 0.216 58.235 58.000 0.031 0.000 1.063 89 F CB -3.112 35.902 39.000 0.023 0.000 1.097 89 F HN -0.244 8.117 8.300 0.210 0.065 0.604 90 A N -4.472 118.494 122.820 0.243 0.000 2.610 90 A HA 0.286 nan 4.320 nan 0.000 0.291 90 A C -1.591 176.173 177.584 0.300 0.000 1.116 90 A CA -0.391 51.807 52.037 0.268 0.000 0.963 90 A CB 1.747 20.863 19.000 0.194 0.000 1.220 90 A HN -0.606 7.631 8.150 0.195 0.030 0.530 91 T N -5.025 109.657 114.554 0.213 0.000 2.865 91 T HA 0.669 nan 4.350 nan 0.000 0.294 91 T C -0.818 173.963 174.700 0.136 0.000 1.119 91 T CA -1.404 60.811 62.100 0.191 0.000 1.007 91 T CB 3.193 72.156 68.868 0.158 0.000 1.225 91 T HN -0.595 7.711 8.240 0.200 0.054 0.515 92 C N -3.839 115.534 119.300 0.123 0.000 4.353 92 C HA 0.522 nan 4.460 nan 0.000 0.551 92 C C -1.132 173.914 174.990 0.092 0.000 1.201 92 C CA 0.652 59.721 59.018 0.085 0.000 2.548 92 C CB 1.950 29.723 27.740 0.056 0.000 3.594 92 C HN 0.515 8.834 8.230 0.148 0.000 0.452 93 V N 1.296 121.280 119.914 0.117 0.000 2.604 93 V HA 0.766 nan 4.120 nan 0.000 0.305 93 V C -2.336 173.859 176.094 0.168 0.000 1.043 93 V CA -0.770 61.602 62.300 0.119 0.000 0.888 93 V CB 1.779 33.660 31.823 0.097 0.000 0.995 93 V HN -0.508 7.764 8.190 0.137 0.000 0.429 94 L N 4.148 125.473 121.223 0.171 0.000 2.408 94 L HA 0.835 nan 4.340 nan 0.000 0.268 94 L C -1.689 175.261 176.870 0.134 0.000 0.986 94 L CA -0.993 53.999 54.840 0.253 0.000 0.820 94 L CB 3.486 45.743 42.059 0.331 0.000 1.303 94 L HN 0.675 8.986 8.230 0.134 0.000 0.411 95 V N 2.904 122.828 119.914 0.017 0.000 2.531 95 V HA 0.414 nan 4.120 nan 0.000 0.301 95 V C -1.175 174.601 176.094 -0.530 0.000 1.034 95 V CA -0.634 61.599 62.300 -0.112 0.000 0.865 95 V CB 3.160 34.987 31.823 0.007 0.000 0.995 95 V HN 0.292 8.527 8.190 0.076 0.000 0.424 96 T N 6.599 120.852 114.554 -0.502 0.000 2.950 96 T HA 0.483 nan 4.350 nan 0.000 0.288 96 T C -0.550 173.790 174.700 -0.601 0.000 1.035 96 T CA -1.110 60.515 62.100 -0.792 0.000 1.028 96 T CB 2.422 71.049 68.868 -0.401 0.000 1.109 96 T HN 0.078 8.198 8.240 -0.199 0.000 0.514 97 E N 2.624 122.286 120.200 -0.896 0.000 2.028 97 E HA -0.328 nan 4.350 nan 0.000 0.191 97 E C 0.507 177.043 176.600 -0.107 0.000 0.988 97 E CA 3.423 59.562 56.400 -0.435 0.000 0.799 97 E CB 0.163 29.649 29.700 -0.356 0.000 0.755 97 E HN 0.117 7.879 8.360 -0.997 0.000 0.447 98 E N -2.496 117.626 120.200 -0.130 0.000 2.515 98 E HA 0.020 nan 4.350 nan 0.000 0.315 98 E C -1.243 175.335 176.600 -0.037 0.000 1.523 98 E CA -0.938 55.424 56.400 -0.063 0.000 1.704 98 E CB -2.293 27.385 29.700 -0.037 0.000 1.395 98 E HN 0.145 8.392 8.360 -0.189 0.000 0.490 99 D N -0.764 119.628 120.400 -0.014 0.000 2.648 99 D HA 0.068 nan 4.640 nan 0.000 0.244 99 D C -1.679 174.671 176.300 0.083 0.000 1.244 99 D CA -0.099 53.921 54.000 0.034 0.000 0.772 99 D CB 3.114 43.940 40.800 0.043 0.000 1.379 99 D HN -0.431 7.853 8.370 -0.020 0.074 0.428 100 K N 0.505 120.951 120.400 0.077 0.000 2.401 100 K HA -0.154 nan 4.320 nan 0.000 0.176 100 K C -0.357 176.358 176.600 0.191 0.000 1.109 100 K CA 1.428 57.769 56.287 0.090 0.000 1.146 100 K CB 0.514 33.044 32.500 0.051 0.000 1.600 100 K HN 0.077 8.363 8.250 0.060 0.000 0.474 101 N N 0.006 118.778 118.700 0.119 0.000 2.483 101 N HA -0.023 nan 4.740 nan 0.000 0.269 101 N C -0.539 175.024 175.510 0.088 0.000 1.209 101 N CA -0.336 52.776 53.050 0.103 0.000 0.969 101 N CB 0.364 38.889 38.487 0.064 0.000 1.173 101 N HN 0.079 8.509 8.380 0.083 0.000 0.475 102 A N -0.159 122.696 122.820 0.059 0.000 2.587 102 A HA -0.067 nan 4.320 nan 0.000 0.233 102 A C 0.244 177.866 177.584 0.063 0.000 1.049 102 A CA 0.521 52.588 52.037 0.050 0.000 0.754 102 A CB 0.422 19.443 19.000 0.034 0.000 0.977 102 A HN 0.084 8.261 8.150 0.044 0.000 0.509 103 I N 1.789 122.405 120.570 0.077 0.000 2.496 103 I HA -0.125 nan 4.170 nan 0.000 0.285 103 I C -0.805 175.360 176.117 0.080 0.000 1.080 103 I CA 0.318 61.667 61.300 0.081 0.000 1.404 103 I CB 0.550 38.611 38.000 0.101 0.000 1.403 103 I HN 0.336 8.596 8.210 0.084 0.000 0.539 104 I N 7.425 128.033 120.570 0.064 0.000 2.353 104 I HA 0.104 nan 4.170 nan 0.000 0.293 104 I C -0.658 175.496 176.117 0.062 0.000 0.992 104 I CA -1.046 60.288 61.300 0.058 0.000 1.268 104 I CB 1.059 39.083 38.000 0.041 0.000 1.387 104 I HN -0.072 8.173 8.210 0.058 0.000 0.478 105 V N 9.175 129.129 119.914 0.068 0.000 2.529 105 V HA -0.115 nan 4.120 nan 0.000 0.292 105 V C -0.322 175.803 176.094 0.052 0.000 1.028 105 V CA 0.583 62.925 62.300 0.070 0.000 1.074 105 V CB 0.303 32.175 31.823 0.082 0.000 0.958 105 V HN 0.465 8.594 8.190 0.068 0.102 0.481 106 E N 6.759 126.989 120.200 0.051 0.000 2.299 106 E HA 0.147 nan 4.350 nan 0.000 0.272 106 E C -1.442 175.176 176.600 0.030 0.000 1.043 106 E CA -2.352 54.071 56.400 0.038 0.000 0.895 106 E CB -0.072 29.651 29.700 0.038 0.000 1.011 106 E HN -0.107 8.289 8.360 0.060 0.000 0.432 107 P HA -0.040 nan 4.420 nan 0.000 0.231 107 P C 0.606 177.895 177.300 -0.018 0.000 1.168 107 P CA 1.560 64.663 63.100 0.004 0.000 0.779 107 P CB 0.139 31.839 31.700 0.001 0.000 0.844 108 E N -0.621 119.562 120.200 -0.030 0.000 2.118 108 E HA -0.261 nan 4.350 nan 0.000 0.195 108 E C 1.023 177.531 176.600 -0.154 0.000 0.992 108 E CA 2.726 59.079 56.400 -0.078 0.000 0.804 108 E CB -0.781 28.881 29.700 -0.064 0.000 0.741 108 E HN 0.479 8.782 8.360 -0.012 0.051 0.458 109 K N -3.188 117.166 120.400 -0.076 0.000 2.504 109 K HA 0.010 nan 4.320 nan 0.000 0.199 109 K C -0.480 176.141 176.600 0.035 0.000 1.028 109 K CA -0.541 55.721 56.287 -0.041 0.000 1.164 109 K CB -0.140 32.486 32.500 0.208 0.000 0.877 109 K HN -0.682 7.531 8.250 -0.009 0.032 0.508 110 R N -1.451 119.033 120.500 -0.027 0.000 2.679 110 R HA -0.073 nan 4.340 nan 0.000 0.269 110 R C 0.080 176.397 176.300 0.027 0.000 1.076 110 R CA 1.068 57.179 56.100 0.017 0.000 1.160 110 R CB 0.934 31.231 30.300 -0.005 0.000 1.054 110 R HN -0.860 7.258 8.270 -0.074 0.107 0.507 111 G N -0.352 108.483 108.800 0.060 0.000 2.561 111 G HA2 0.349 nan 3.960 nan 0.000 0.310 111 G HA3 0.349 nan 3.960 nan 0.000 0.310 111 G C -2.255 172.661 174.900 0.027 0.000 1.292 111 G CA 0.414 45.551 45.100 0.063 0.000 0.811 111 G HN 0.128 8.374 8.290 0.065 0.083 0.482 112 K N -3.238 117.133 120.400 -0.049 0.000 2.458 112 K HA 0.158 nan 4.320 nan 0.000 0.194 112 K C -0.354 176.077 176.600 -0.282 0.000 1.024 112 K CA 0.309 56.459 56.287 -0.229 0.000 1.108 112 K CB 0.187 32.434 32.500 -0.423 0.000 0.846 112 K HN -0.231 8.201 8.250 -0.010 -0.189 0.518 113 Y N -2.696 117.647 120.300 0.071 0.000 2.524 113 Y HA 0.361 nan 4.550 nan 0.000 0.344 113 Y C -1.625 174.342 175.900 0.113 0.000 1.012 113 Y CA -1.369 56.787 58.100 0.093 0.000 1.068 113 Y CB 3.588 42.096 38.460 0.080 0.000 1.249 113 Y HN -0.607 7.810 8.280 0.229 0.000 0.468 114 V N 2.018 122.138 119.914 0.343 0.000 2.318 114 V HA 0.404 nan 4.120 nan 0.000 0.271 114 V C -1.286 175.003 176.094 0.325 0.000 1.030 114 V CA -0.369 62.108 62.300 0.294 0.000 0.844 114 V CB -0.358 31.644 31.823 0.299 0.000 1.015 114 V HN 0.603 8.926 8.190 0.418 0.117 0.460 115 V N 7.856 127.950 119.914 0.300 0.000 2.370 115 V HA 0.610 nan 4.120 nan 0.000 0.283 115 V C -1.540 174.829 176.094 0.458 0.000 1.023 115 V CA -1.745 60.755 62.300 0.334 0.000 0.857 115 V CB 1.007 32.982 31.823 0.254 0.000 0.985 115 V HN 0.592 8.952 8.190 0.284 0.000 0.443 116 C N 6.413 125.966 119.300 0.422 0.000 2.345 116 C HA 1.167 nan 4.460 nan 0.000 0.323 116 C C -2.020 173.219 174.990 0.416 0.000 1.276 116 C CA -4.065 55.148 59.018 0.325 0.000 1.543 116 C CB 0.973 28.866 27.740 0.255 0.000 2.211 116 C HN 0.910 9.248 8.230 0.365 0.111 0.493 117 F N 0.767 120.880 119.950 0.272 0.000 2.665 117 F HA 0.485 nan 4.527 nan 0.000 0.308 117 F C -2.976 172.754 175.800 -0.116 0.000 1.112 117 F CA -1.312 56.794 58.000 0.177 0.000 0.972 117 F CB 2.929 42.034 39.000 0.175 0.000 1.295 117 F HN 0.930 8.773 8.300 -0.762 0.000 0.440 118 D N 0.913 121.331 120.400 0.030 0.000 2.349 118 D HA 0.469 nan 4.640 nan 0.000 0.232 118 D C -0.888 175.505 176.300 0.155 0.000 1.071 118 D CA -4.326 49.609 54.000 -0.108 0.000 0.832 118 D CB 2.205 42.975 40.800 -0.051 0.000 1.086 118 D HN 0.456 8.957 8.370 0.219 0.000 0.504 119 P HA 0.020 nan 4.420 nan 0.000 0.231 119 P C -1.451 175.955 177.300 0.177 0.000 1.168 119 P CA 0.719 63.957 63.100 0.230 0.000 0.779 119 P CB 0.689 32.517 31.700 0.214 0.000 0.844 120 L N -3.164 118.128 121.223 0.116 0.000 2.635 120 L HA 0.115 nan 4.340 nan 0.000 0.251 120 L C -2.070 174.836 176.870 0.060 0.000 1.056 120 L CA 0.315 55.215 54.840 0.099 0.000 0.936 120 L CB 2.125 44.216 42.059 0.053 0.000 1.162 120 L HN -0.860 7.563 8.230 0.085 -0.142 0.481 121 D N 6.148 126.595 120.400 0.078 0.000 2.425 121 D HA 0.017 nan 4.640 nan 0.000 0.247 121 D C 0.838 177.155 176.300 0.028 0.000 1.147 121 D CA 0.744 54.773 54.000 0.048 0.000 0.879 121 D CB 1.264 42.084 40.800 0.032 0.000 1.179 121 D HN -0.003 8.436 8.370 0.115 0.000 0.456 122 G N 4.460 113.266 108.800 0.010 0.000 2.323 122 G HA2 -0.395 nan 3.960 nan 0.000 0.292 122 G HA3 -0.395 nan 3.960 nan 0.000 0.292 122 G C 0.410 175.311 174.900 0.002 0.000 1.040 122 G CA 0.774 45.871 45.100 -0.006 0.000 0.942 122 G HN 0.635 8.933 8.290 0.013 0.000 0.506 123 S N -0.555 115.151 115.700 0.009 0.000 2.571 123 S HA -0.267 nan 4.470 nan 0.000 0.245 123 S C 0.430 175.028 174.600 -0.003 0.000 0.976 123 S CA 1.994 60.197 58.200 0.005 0.000 0.954 123 S CB -0.161 63.042 63.200 0.005 0.000 0.756 123 S HN 0.146 8.464 8.310 0.013 0.000 0.535 124 S N 0.788 116.486 115.700 -0.004 0.000 2.371 124 S HA -0.018 nan 4.470 nan 0.000 0.219 124 S C 1.606 176.199 174.600 -0.011 0.000 1.040 124 S CA 2.126 60.323 58.200 -0.006 0.000 0.958 124 S CB 0.208 63.407 63.200 -0.002 0.000 0.860 124 S HN -0.290 7.920 8.310 -0.002 0.099 0.487 125 N N 3.438 122.128 118.700 -0.016 0.000 2.314 125 N HA -0.303 nan 4.740 nan 0.000 0.191 125 N C 2.396 177.894 175.510 -0.020 0.000 1.007 125 N CA 2.747 55.783 53.050 -0.023 0.000 0.883 125 N CB -0.891 37.575 38.487 -0.035 0.000 0.969 125 N HN -0.375 7.996 8.380 -0.015 0.000 0.441 126 I N 0.426 120.987 120.570 -0.015 0.000 2.194 126 I HA -0.496 nan 4.170 nan 0.000 0.246 126 I C 2.055 178.162 176.117 -0.017 0.000 1.093 126 I CA 3.634 64.924 61.300 -0.016 0.000 1.355 126 I CB -0.522 37.465 38.000 -0.022 0.000 1.046 126 I HN -0.246 7.911 8.210 -0.013 0.045 0.413 127 D N 0.081 120.472 120.400 -0.016 0.000 2.269 127 D HA -0.124 nan 4.640 nan 0.000 0.208 127 D C 1.019 177.310 176.300 -0.015 0.000 0.963 127 D CA 2.767 56.758 54.000 -0.015 0.000 0.864 127 D CB -0.309 40.484 40.800 -0.013 0.000 0.936 127 D HN 0.006 8.347 8.370 -0.015 0.020 0.505 128 C N -1.804 117.486 119.300 -0.017 0.000 2.754 128 C HA 0.154 nan 4.460 nan 0.000 0.276 128 C C -0.027 174.951 174.990 -0.021 0.000 1.264 128 C CA -0.562 58.445 59.018 -0.019 0.000 1.700 128 C CB -0.208 27.519 27.740 -0.021 0.000 1.885 128 C HN -0.383 7.701 8.230 -0.018 0.136 0.607 129 L N -1.757 119.454 121.223 -0.020 0.000 3.634 129 L HA -0.431 nan 4.340 nan 0.000 0.423 129 L C -0.914 175.942 176.870 -0.023 0.000 1.253 129 L CA 0.796 55.625 54.840 -0.019 0.000 0.885 129 L CB -2.125 39.924 42.059 -0.017 0.000 1.789 129 L HN -0.188 7.802 8.230 -0.018 0.230 0.904 130 V N -1.063 118.834 119.914 -0.028 0.000 2.716 130 V HA 0.102 nan 4.120 nan 0.000 0.304 130 V C -0.448 175.628 176.094 -0.030 0.000 1.053 130 V CA -1.119 61.156 62.300 -0.041 0.000 0.984 130 V CB 1.726 33.515 31.823 -0.056 0.000 1.021 130 V HN -0.560 7.614 8.190 -0.026 0.000 0.467 131 S N 3.229 118.904 115.700 -0.040 0.000 2.548 131 S HA 0.159 nan 4.470 nan 0.000 0.277 131 S C -1.434 173.153 174.600 -0.023 0.000 1.315 131 S CA 0.495 58.681 58.200 -0.022 0.000 1.050 131 S CB 0.450 63.622 63.200 -0.047 0.000 0.918 131 S HN 0.099 8.374 8.310 -0.058 0.000 0.497 132 I N -3.155 117.443 120.570 0.046 0.000 3.174 132 I HA 0.903 nan 4.170 nan 0.000 0.313 132 I C -1.793 174.416 176.117 0.154 0.000 1.155 132 I CA -2.096 59.247 61.300 0.071 0.000 0.977 132 I CB 4.379 42.438 38.000 0.098 0.000 1.248 132 I HN -0.507 7.769 8.210 0.111 0.000 0.453 133 G N -1.532 107.335 108.800 0.111 0.000 2.708 133 G HA2 0.480 nan 3.960 nan 0.000 0.289 133 G HA3 0.480 nan 3.960 nan 0.000 0.289 133 G C -2.623 172.379 174.900 0.170 0.000 1.416 133 G CA -0.940 44.156 45.100 -0.008 0.000 0.829 133 G HN -0.396 7.947 8.290 0.088 0.000 0.480 134 T N 3.075 117.714 114.554 0.142 0.000 2.743 134 T HA 0.738 nan 4.350 nan 0.000 0.292 134 T C -0.278 174.530 174.700 0.179 0.000 0.972 134 T CA 0.199 62.446 62.100 0.244 0.000 0.967 134 T CB -0.137 68.923 68.868 0.320 0.000 0.926 134 T HN -0.279 7.893 8.240 -0.112 0.000 0.459 135 I N 5.351 126.025 120.570 0.174 0.000 3.062 135 I HA 0.887 nan 4.170 nan 0.000 0.318 135 I C -0.925 175.337 176.117 0.241 0.000 1.026 135 I CA -2.046 59.300 61.300 0.076 0.000 1.096 135 I CB 1.776 39.818 38.000 0.069 0.000 1.348 135 I HN 0.441 8.769 8.210 0.196 0.000 0.543 136 F N -3.465 116.605 119.950 0.200 0.000 2.665 136 F HA 0.622 nan 4.527 nan 0.000 0.308 136 F C -1.966 173.920 175.800 0.144 0.000 1.112 136 F CA -1.760 56.365 58.000 0.209 0.000 0.972 136 F CB 2.416 41.483 39.000 0.112 0.000 1.295 136 F HN 0.400 8.356 8.300 -0.573 0.000 0.440 137 G N -0.644 108.354 108.800 0.329 0.000 2.590 137 G HA2 0.776 nan 3.960 nan 0.000 0.310 137 G HA3 0.776 nan 3.960 nan 0.000 0.310 137 G C -2.657 172.297 174.900 0.091 0.000 1.347 137 G CA -1.211 43.953 45.100 0.107 0.000 0.963 137 G HN 0.635 9.173 8.290 0.414 0.000 0.494 138 I N 3.123 123.656 120.570 -0.061 0.000 2.533 138 I HA 0.719 nan 4.170 nan 0.000 0.290 138 I C -1.901 174.120 176.117 -0.160 0.000 1.056 138 I CA -1.132 60.157 61.300 -0.019 0.000 1.057 138 I CB 3.905 41.911 38.000 0.009 0.000 1.240 138 I HN 0.262 8.410 8.210 -0.103 0.000 0.423 139 Y N 3.986 124.396 120.300 0.183 0.000 2.598 139 Y HA 0.566 nan 4.550 nan 0.000 0.340 139 Y C -1.686 174.392 175.900 0.297 0.000 1.038 139 Y CA -1.921 56.281 58.100 0.170 0.000 1.100 139 Y CB 3.819 42.334 38.460 0.091 0.000 1.281 139 Y HN 0.906 9.384 8.280 0.331 0.000 0.488 140 R N 0.115 120.827 120.500 0.352 0.000 2.589 140 R HA 0.515 nan 4.340 nan 0.000 0.293 140 R C -1.364 174.929 176.300 -0.011 0.000 0.963 140 R CA -1.781 54.330 56.100 0.018 0.000 0.905 140 R CB 2.759 33.033 30.300 -0.044 0.000 1.144 140 R HN 0.532 9.021 8.270 0.365 0.000 0.459 141 K N 5.914 126.260 120.400 -0.090 0.000 2.315 141 K HA -0.110 nan 4.320 nan 0.000 0.291 141 K C -0.011 176.554 176.600 -0.059 0.000 1.074 141 K CA 0.519 56.772 56.287 -0.057 0.000 0.936 141 K CB -0.102 32.365 32.500 -0.055 0.000 1.049 141 K HN 0.464 8.601 8.250 -0.188 0.000 0.471 142 N N 5.319 123.989 118.700 -0.050 0.000 2.521 142 N HA -0.148 nan 4.740 nan 0.000 0.188 142 N C -1.462 174.024 175.510 -0.040 0.000 1.146 142 N CA 0.989 54.013 53.050 -0.044 0.000 0.893 142 N CB 0.381 38.839 38.487 -0.048 0.000 0.975 142 N HN -0.008 8.500 8.380 -0.055 -0.161 0.451 143 S N -2.356 113.320 115.700 -0.041 0.000 2.451 143 S HA 0.119 nan 4.470 nan 0.000 0.301 143 S C -1.194 173.388 174.600 -0.031 0.000 1.116 143 S CA -0.852 57.328 58.200 -0.034 0.000 1.093 143 S CB 1.357 64.537 63.200 -0.033 0.000 1.017 143 S HN -0.676 7.515 8.310 -0.044 0.093 0.482 144 T N 3.018 117.556 114.554 -0.026 0.000 3.251 144 T HA 0.275 nan 4.350 nan 0.000 0.259 144 T C -0.944 173.745 174.700 -0.019 0.000 0.998 144 T CA -0.963 61.123 62.100 -0.024 0.000 0.905 144 T CB -0.456 68.399 68.868 -0.022 0.000 1.067 144 T HN 0.314 8.539 8.240 -0.024 0.000 0.569 145 D N -0.735 119.654 120.400 -0.019 0.000 2.509 145 D HA 0.063 nan 4.640 nan 0.000 0.275 145 D C -0.522 175.771 176.300 -0.013 0.000 1.189 145 D CA -0.827 53.164 54.000 -0.015 0.000 1.098 145 D CB 0.324 41.115 40.800 -0.015 0.000 1.177 145 D HN -0.403 7.845 8.370 -0.021 0.109 0.599 146 E N -1.563 118.631 120.200 -0.010 0.000 2.319 146 E HA 0.263 nan 4.350 nan 0.000 0.268 146 E C -1.926 174.672 176.600 -0.004 0.000 1.050 146 E CA -2.889 53.508 56.400 -0.006 0.000 0.878 146 E CB 0.835 30.534 29.700 -0.003 0.000 1.066 146 E HN 0.062 8.417 8.360 -0.009 0.000 0.406 147 P HA -0.166 nan 4.420 nan 0.000 0.255 147 P C -1.885 175.420 177.300 0.010 0.000 1.173 147 P CA 1.037 64.142 63.100 0.009 0.000 0.780 147 P CB 0.274 31.985 31.700 0.019 0.000 0.758 148 S N 4.592 120.295 115.700 0.005 0.000 2.548 148 S HA 0.139 nan 4.470 nan 0.000 0.286 148 S C 0.515 175.117 174.600 0.005 0.000 1.098 148 S CA -2.660 55.543 58.200 0.005 0.000 0.930 148 S CB 3.137 66.336 63.200 -0.002 0.000 1.070 148 S HN -0.361 8.323 8.310 0.000 -0.374 0.480 149 E N 4.487 124.692 120.200 0.009 0.000 2.233 149 E HA -0.445 nan 4.350 nan 0.000 0.199 149 E C 1.611 178.205 176.600 -0.010 0.000 1.004 149 E CA 3.727 60.132 56.400 0.008 0.000 0.819 149 E CB -0.114 29.595 29.700 0.015 0.000 0.738 149 E HN 0.676 9.044 8.360 0.013 0.000 0.478 150 K N -0.829 119.563 120.400 -0.014 0.000 2.044 150 K HA -0.262 nan 4.320 nan 0.000 0.210 150 K C 2.123 178.696 176.600 -0.046 0.000 1.049 150 K CA 2.302 58.572 56.287 -0.029 0.000 0.927 150 K CB -0.591 31.896 32.500 -0.023 0.000 0.713 150 K HN -0.018 8.185 8.250 -0.007 0.042 0.443 151 D N -1.756 118.621 120.400 -0.040 0.000 2.203 151 D HA -0.291 nan 4.640 nan 0.000 0.199 151 D C 1.348 177.598 176.300 -0.084 0.000 0.997 151 D CA 2.775 56.742 54.000 -0.056 0.000 0.863 151 D CB -0.879 39.904 40.800 -0.029 0.000 0.928 151 D HN 0.127 8.385 8.370 -0.025 0.097 0.458 152 A N -1.820 120.968 122.820 -0.053 0.000 1.908 152 A HA -0.198 nan 4.320 nan 0.000 0.218 152 A C 1.520 179.018 177.584 -0.143 0.000 1.181 152 A CA 2.151 54.158 52.037 -0.049 0.000 0.627 152 A CB 0.001 18.994 19.000 -0.013 0.000 0.818 152 A HN -0.617 7.361 8.150 -0.032 0.153 0.445 153 L N -2.130 119.015 121.223 -0.130 0.000 3.053 153 L HA -0.238 nan 4.340 nan 0.000 0.244 153 L C -0.776 175.968 176.870 -0.209 0.000 1.430 153 L CA -0.262 54.490 54.840 -0.146 0.000 1.143 153 L CB -2.579 39.425 42.059 -0.091 0.000 1.539 153 L HN -0.386 7.661 8.230 -0.094 0.127 0.442 154 Q N -0.043 119.521 119.800 -0.394 0.000 2.259 154 Q HA 0.231 nan 4.340 nan 0.000 0.246 154 Q C -2.123 173.683 176.000 -0.324 0.000 0.920 154 Q CA -2.330 53.203 55.803 -0.451 0.000 0.895 154 Q CB 0.430 28.685 28.738 -0.806 0.000 1.220 154 Q HN -0.178 7.695 8.270 -0.523 0.083 0.439 155 P HA 0.173 nan 4.420 nan 0.000 0.281 155 P C 0.180 177.546 177.300 0.111 0.000 1.264 155 P CA -1.146 61.952 63.100 -0.004 0.000 0.824 155 P CB 1.639 33.331 31.700 -0.012 0.000 1.092 156 G N 1.082 109.952 108.800 0.117 0.000 2.855 156 G HA2 -0.526 nan 3.960 nan 0.000 0.227 156 G HA3 -0.526 nan 3.960 nan 0.000 0.227 156 G C 1.273 176.197 174.900 0.040 0.000 1.245 156 G CA 2.363 47.513 45.100 0.082 0.000 0.781 156 G HN 0.692 9.030 8.290 0.079 0.000 0.666 157 R N 1.132 121.655 120.500 0.039 0.000 2.294 157 R HA -0.298 nan 4.340 nan 0.000 0.250 157 R C 1.115 177.443 176.300 0.047 0.000 1.181 157 R CA 1.863 57.987 56.100 0.041 0.000 1.016 157 R CB -0.173 30.156 30.300 0.048 0.000 0.869 157 R HN -0.353 7.943 8.270 0.043 0.000 0.476 158 N N -3.110 115.645 118.700 0.091 0.000 2.320 158 N HA 0.079 nan 4.740 nan 0.000 0.237 158 N C -0.301 175.355 175.510 0.243 0.000 1.129 158 N CA -0.588 52.538 53.050 0.126 0.000 0.854 158 N CB 0.072 38.609 38.487 0.083 0.000 1.083 158 N HN -0.333 8.060 8.380 0.120 0.059 0.504 159 L N 0.635 121.858 121.223 0.001 0.000 2.367 159 L HA -0.055 nan 4.340 nan 0.000 0.275 159 L C -0.105 176.586 176.870 -0.299 0.000 1.129 159 L CA 0.478 55.054 54.840 -0.439 0.000 0.839 159 L CB 0.994 42.453 42.059 -1.000 0.000 1.133 159 L HN -0.312 7.765 8.230 -0.098 0.095 0.453 160 V N -3.402 116.449 119.914 -0.105 0.000 2.599 160 V HA 0.179 nan 4.120 nan 0.000 0.245 160 V C -0.873 175.337 176.094 0.194 0.000 1.046 160 V CA 0.504 62.864 62.300 0.100 0.000 1.065 160 V CB 0.514 32.464 31.823 0.212 0.000 0.703 160 V HN 0.407 8.509 8.190 -0.147 0.000 0.464 161 A N -3.161 119.751 122.820 0.154 0.000 2.513 161 A HA 0.681 nan 4.320 nan 0.000 0.296 161 A C -3.196 174.587 177.584 0.331 0.000 1.052 161 A CA -0.228 52.017 52.037 0.346 0.000 0.714 161 A CB 2.699 21.801 19.000 0.170 0.000 1.279 161 A HN -0.612 7.522 8.150 -0.026 0.000 0.397 162 A N 1.732 124.837 122.820 0.476 0.000 2.475 162 A HA 1.036 nan 4.320 nan 0.000 0.301 162 A C -2.151 175.454 177.584 0.035 0.000 1.059 162 A CA -1.763 50.437 52.037 0.272 0.000 0.710 162 A CB 3.358 22.522 19.000 0.274 0.000 1.288 162 A HN 0.908 9.379 8.150 0.535 0.000 0.408 163 G N -1.161 107.304 108.800 -0.559 0.000 2.554 163 G HA2 0.797 nan 3.960 nan 0.000 0.306 163 G HA3 0.797 nan 3.960 nan 0.000 0.306 163 G C -3.222 170.919 174.900 -1.266 0.000 1.320 163 G CA 0.672 45.350 45.100 -0.702 0.000 0.800 163 G HN -0.373 7.269 8.290 -1.081 0.000 0.481 164 Y N -4.898 115.021 120.300 -0.634 0.000 2.638 164 Y HA 1.004 nan 4.550 nan 0.000 0.339 164 Y C -2.731 173.099 175.900 -0.117 0.000 1.084 164 Y CA -3.415 54.455 58.100 -0.383 0.000 1.068 164 Y CB 2.849 41.164 38.460 -0.240 0.000 1.294 164 Y HN 0.043 8.004 8.280 -0.533 0.000 0.480 165 A N -1.981 120.931 122.820 0.155 0.000 2.386 165 A HA 0.676 nan 4.320 nan 0.000 0.311 165 A C -2.760 174.604 177.584 -0.366 0.000 1.068 165 A CA -1.892 50.114 52.037 -0.053 0.000 0.743 165 A CB 2.771 21.708 19.000 -0.105 0.000 1.258 165 A HN 0.789 8.995 8.150 0.093 0.000 0.429 166 L N 2.479 123.487 121.223 -0.358 0.000 2.316 166 L HA 0.479 nan 4.340 nan 0.000 0.280 166 L C -1.916 174.754 176.870 -0.333 0.000 1.006 166 L CA -1.475 53.133 54.840 -0.388 0.000 0.836 166 L CB 2.768 44.673 42.059 -0.256 0.000 1.221 166 L HN 0.215 8.347 8.230 -0.164 0.000 0.418 167 Y N 6.526 126.831 120.300 0.007 0.000 2.735 167 Y HA 0.237 nan 4.550 nan 0.000 0.354 167 Y C -0.277 175.610 175.900 -0.022 0.000 1.288 167 Y CA -1.415 56.687 58.100 0.003 0.000 1.836 167 Y CB -2.280 36.183 38.460 0.005 0.000 1.920 167 Y HN 0.371 8.491 8.280 -0.268 0.000 0.438 168 G N -0.412 108.423 108.800 0.058 0.000 3.099 168 G HA2 0.326 nan 3.960 nan 0.000 0.151 168 G HA3 0.326 nan 3.960 nan 0.000 0.151 168 G C -0.386 174.525 174.900 0.018 0.000 1.265 168 G CA -1.308 43.803 45.100 0.017 0.000 0.981 168 G HN -0.076 8.206 8.290 0.036 0.030 0.601 169 S N 0.455 116.156 115.700 0.003 0.000 2.442 169 S HA -0.156 nan 4.470 nan 0.000 0.236 169 S C -0.097 174.505 174.600 0.002 0.000 1.007 169 S CA 1.902 60.103 58.200 0.002 0.000 0.965 169 S CB 0.252 63.452 63.200 -0.001 0.000 0.773 169 S HN 0.380 8.688 8.310 -0.004 0.000 0.504 170 A N -0.161 122.661 122.820 0.004 0.000 2.532 170 A HA 0.281 nan 4.320 nan 0.000 0.290 170 A C -2.105 175.484 177.584 0.007 0.000 1.143 170 A CA -0.611 51.425 52.037 -0.002 0.000 0.728 170 A CB 2.386 21.385 19.000 -0.002 0.000 1.317 170 A HN -0.746 7.360 8.150 0.002 0.045 0.414 171 T N 1.312 115.863 114.554 -0.006 0.000 2.801 171 T HA 0.410 nan 4.350 nan 0.000 0.306 171 T C -1.678 173.064 174.700 0.070 0.000 1.020 171 T CA 0.227 62.348 62.100 0.035 0.000 0.948 171 T CB -0.230 68.673 68.868 0.058 0.000 0.962 171 T HN 0.497 8.709 8.240 -0.047 0.000 0.465 172 M N 8.431 128.088 119.600 0.095 0.000 2.061 172 M HA 0.373 nan 4.480 nan 0.000 0.346 172 M C -2.369 174.073 176.300 0.237 0.000 1.112 172 M CA -1.475 53.921 55.300 0.161 0.000 1.021 172 M CB 1.990 34.593 32.600 0.004 0.000 1.530 172 M HN 0.276 8.572 8.290 0.011 0.000 0.437 173 L N 7.714 129.162 121.223 0.376 0.000 2.264 173 L HA 0.686 nan 4.340 nan 0.000 0.289 173 L C -2.081 174.847 176.870 0.097 0.000 1.044 173 L CA -1.028 53.855 54.840 0.072 0.000 0.807 173 L CB 1.848 43.653 42.059 -0.422 0.000 1.192 173 L HN -0.391 8.120 8.230 0.617 0.088 0.425 174 V N 7.187 127.025 119.914 -0.127 0.000 2.370 174 V HA 0.462 nan 4.120 nan 0.000 0.279 174 V C -1.631 174.367 176.094 -0.160 0.000 1.029 174 V CA -0.901 61.291 62.300 -0.180 0.000 0.870 174 V CB 0.642 32.124 31.823 -0.569 0.000 0.984 174 V HN 0.446 8.476 8.190 -0.268 0.000 0.451 175 L N 8.434 129.712 121.223 0.093 0.000 2.307 175 L HA 0.861 nan 4.340 nan 0.000 0.284 175 L C -2.642 174.249 176.870 0.034 0.000 1.023 175 L CA -1.796 53.096 54.840 0.086 0.000 0.810 175 L CB 4.066 46.197 42.059 0.121 0.000 1.231 175 L HN 0.828 9.255 8.230 0.329 0.000 0.423 176 A N 6.761 129.571 122.820 -0.018 0.000 2.323 176 A HA 0.759 nan 4.320 nan 0.000 0.305 176 A C -2.090 175.421 177.584 -0.122 0.000 1.275 176 A CA -1.381 50.586 52.037 -0.116 0.000 0.804 176 A CB 1.105 19.967 19.000 -0.230 0.000 1.152 176 A HN 0.997 9.055 8.150 0.017 0.102 0.487 177 M N 3.964 123.527 119.600 -0.062 0.000 2.706 177 M HA 0.539 nan 4.480 nan 0.000 0.304 177 M C 1.554 177.786 176.300 -0.113 0.000 1.217 177 M CA -1.545 53.747 55.300 -0.014 0.000 0.922 177 M CB 3.008 35.660 32.600 0.087 0.000 1.637 177 M HN -0.044 8.233 8.290 -0.022 0.000 0.492 178 V N 0.542 120.448 119.914 -0.014 0.000 2.495 178 V HA -0.509 nan 4.120 nan 0.000 0.260 178 V C 0.835 176.924 176.094 -0.009 0.000 1.097 178 V CA 3.653 65.960 62.300 0.013 0.000 1.105 178 V CB -0.635 31.256 31.823 0.113 0.000 0.678 178 V HN 0.786 9.037 8.190 0.101 0.000 0.469 179 N N -2.306 116.397 118.700 0.005 0.000 2.415 179 N HA 0.053 nan 4.740 nan 0.000 0.176 179 N C -0.347 175.162 175.510 -0.002 0.000 1.042 179 N CA 0.714 53.772 53.050 0.013 0.000 0.902 179 N CB 0.849 39.359 38.487 0.038 0.000 0.986 179 N HN 0.229 8.578 8.380 0.021 0.044 0.447 180 G N -4.442 104.343 108.800 -0.025 0.000 2.336 180 G HA2 -0.081 nan 3.960 nan 0.000 0.300 180 G HA3 -0.081 nan 3.960 nan 0.000 0.300 180 G C -2.950 171.917 174.900 -0.056 0.000 1.375 180 G CA -0.323 44.748 45.100 -0.048 0.000 0.885 180 G HN -0.594 7.544 8.290 -0.028 0.135 0.599 181 V N -0.866 119.000 119.914 -0.081 0.000 2.509 181 V HA 0.359 nan 4.120 nan 0.000 0.284 181 V C -0.923 175.115 176.094 -0.094 0.000 1.047 181 V CA -1.320 60.927 62.300 -0.089 0.000 0.952 181 V CB 0.442 32.198 31.823 -0.111 0.000 0.988 181 V HN 0.299 8.440 8.190 -0.082 0.000 0.469 182 N N 4.514 123.158 118.700 -0.094 0.000 2.346 182 N HA 0.565 nan 4.740 nan 0.000 0.289 182 N C -1.502 173.805 175.510 -0.338 0.000 1.027 182 N CA -0.928 51.953 53.050 -0.282 0.000 0.864 182 N CB 4.090 42.326 38.487 -0.418 0.000 1.370 182 N HN 0.730 8.994 8.380 -0.015 0.108 0.481 183 C N 2.692 121.761 119.300 -0.386 0.000 2.539 183 C HA 0.589 nan 4.460 nan 0.000 0.392 183 C C -0.837 173.881 174.990 -0.453 0.000 1.269 183 C CA 0.803 59.687 59.018 -0.223 0.000 2.250 183 C CB -0.253 27.434 27.740 -0.087 0.000 2.584 183 C HN 0.193 8.206 8.230 -0.362 0.000 0.589 184 F N 1.747 121.698 119.950 0.003 0.000 2.629 184 F HA 0.770 nan 4.527 nan 0.000 0.316 184 F C -1.596 174.322 175.800 0.197 0.000 1.081 184 F CA -1.685 56.364 58.000 0.082 0.000 0.954 184 F CB 4.554 43.618 39.000 0.107 0.000 1.337 184 F HN 0.209 8.603 8.300 0.306 0.089 0.474 185 M N -0.062 119.772 119.600 0.390 0.000 2.378 185 M HA 0.430 nan 4.480 nan 0.000 0.289 185 M C -2.350 173.909 176.300 -0.067 0.000 1.136 185 M CA -0.713 54.675 55.300 0.147 0.000 0.917 185 M CB 4.712 37.347 32.600 0.058 0.000 1.669 185 M HN 0.836 9.376 8.290 0.418 0.000 0.461 186 L N 5.275 126.268 121.223 -0.385 0.000 2.315 186 L HA 0.323 nan 4.340 nan 0.000 0.283 186 L C -1.589 175.122 176.870 -0.266 0.000 1.089 186 L CA -0.244 54.219 54.840 -0.628 0.000 0.833 186 L CB 0.252 41.796 42.059 -0.859 0.000 1.170 186 L HN 0.548 8.609 8.230 -0.282 0.000 0.442 187 D N 8.757 129.052 120.400 -0.175 0.000 2.380 187 D HA 0.300 nan 4.640 nan 0.000 0.230 187 D C -1.248 174.992 176.300 -0.099 0.000 1.154 187 D CA -2.756 51.190 54.000 -0.090 0.000 0.859 187 D CB 2.244 43.020 40.800 -0.039 0.000 1.045 187 D HN 0.653 8.920 8.370 -0.173 0.000 0.495 188 P HA -0.078 nan 4.420 nan 0.000 0.223 188 P C -0.409 176.858 177.300 -0.055 0.000 1.151 188 P CA 1.498 64.552 63.100 -0.077 0.000 0.787 188 P CB 0.105 31.766 31.700 -0.065 0.000 0.788 189 A N -2.168 120.624 122.820 -0.046 0.000 1.969 189 A HA -0.120 nan 4.320 nan 0.000 0.218 189 A C 0.789 178.351 177.584 -0.037 0.000 1.169 189 A CA 1.949 53.963 52.037 -0.040 0.000 0.635 189 A CB 0.119 19.099 19.000 -0.034 0.000 0.810 189 A HN 0.152 8.314 8.150 -0.046 -0.040 0.445 190 I N -8.995 111.555 120.570 -0.033 0.000 4.327 190 I HA 0.307 nan 4.170 nan 0.000 0.331 190 I C 0.515 176.620 176.117 -0.021 0.000 1.348 190 I CA -0.857 60.429 61.300 -0.022 0.000 1.152 190 I CB 1.525 39.523 38.000 -0.004 0.000 1.151 190 I HN -0.526 7.782 8.210 -0.038 -0.121 0.410 191 G N 1.366 110.143 108.800 -0.039 0.000 2.291 191 G HA2 -0.425 nan 3.960 nan 0.000 0.271 191 G HA3 -0.425 nan 3.960 nan 0.000 0.271 191 G C -1.332 173.559 174.900 -0.014 0.000 1.099 191 G CA 0.275 45.350 45.100 -0.040 0.000 0.919 191 G HN -0.064 8.193 8.290 -0.054 0.000 0.496 192 E N -1.399 118.785 120.200 -0.026 0.000 2.343 192 E HA 0.365 nan 4.350 nan 0.000 0.270 192 E C -1.880 174.728 176.600 0.013 0.000 0.895 192 E CA -2.189 54.244 56.400 0.054 0.000 0.767 192 E CB 4.141 33.887 29.700 0.076 0.000 1.248 192 E HN -0.757 7.565 8.360 -0.064 0.000 0.440 193 F N 0.664 120.628 119.950 0.022 0.000 2.371 193 F HA 0.525 nan 4.527 nan 0.000 0.363 193 F C -0.370 175.505 175.800 0.125 0.000 1.122 193 F CA -0.229 57.807 58.000 0.059 0.000 1.129 193 F CB 0.553 39.544 39.000 -0.014 0.000 1.173 193 F HN 0.431 8.961 8.300 0.382 0.000 0.489 194 I N 0.734 121.474 120.570 0.284 0.000 2.924 194 I HA 0.848 nan 4.170 nan 0.000 0.316 194 I C -1.783 174.481 176.117 0.245 0.000 1.014 194 I CA -2.150 59.290 61.300 0.234 0.000 1.106 194 I CB 1.701 39.766 38.000 0.109 0.000 1.311 194 I HN 0.909 9.230 8.210 0.184 0.000 0.502 195 L N 1.493 122.754 121.223 0.063 0.000 2.325 195 L HA 0.355 nan 4.340 nan 0.000 0.279 195 L C -0.834 175.906 176.870 -0.216 0.000 1.054 195 L CA 0.134 54.816 54.840 -0.264 0.000 0.804 195 L CB 0.935 42.778 42.059 -0.360 0.000 1.200 195 L HN -0.183 8.087 8.230 0.066 0.000 0.436 196 V N -0.623 119.123 119.914 -0.279 0.000 3.380 196 V HA 0.418 nan 4.120 nan 0.000 0.277 196 V C -0.405 175.581 176.094 -0.179 0.000 1.590 196 V CA -0.324 61.878 62.300 -0.163 0.000 1.019 196 V CB 1.452 33.224 31.823 -0.084 0.000 0.828 196 V HN -0.027 7.904 8.190 -0.431 0.000 0.427 197 D N 2.098 122.339 120.400 -0.264 0.000 2.479 197 D HA 0.290 nan 4.640 nan 0.000 0.246 197 D C -1.775 174.364 176.300 -0.268 0.000 1.336 197 D CA 0.317 54.193 54.000 -0.207 0.000 0.967 197 D CB 2.584 43.285 40.800 -0.165 0.000 1.275 197 D HN -0.499 7.632 8.370 -0.398 0.000 0.577 198 R N 2.767 123.146 120.500 -0.201 0.000 2.553 198 R HA 0.028 nan 4.340 nan 0.000 0.263 198 R C -1.133 175.105 176.300 -0.103 0.000 1.066 198 R CA -0.435 55.562 56.100 -0.172 0.000 1.135 198 R CB 1.236 31.479 30.300 -0.095 0.000 1.148 198 R HN 0.102 8.280 8.270 -0.153 0.000 0.558 199 N N -0.958 117.705 118.700 -0.061 0.000 2.903 199 N HA -0.347 nan 4.740 nan 0.000 0.296 199 N C -0.485 174.991 175.510 -0.057 0.000 1.037 199 N CA 1.175 54.200 53.050 -0.043 0.000 0.841 199 N CB -1.666 36.812 38.487 -0.016 0.000 0.958 199 N HN 0.074 8.433 8.380 -0.035 0.000 0.605 200 V N 0.269 120.138 119.914 -0.076 0.000 2.637 200 V HA -0.144 nan 4.120 nan 0.000 0.296 200 V C -0.300 175.759 176.094 -0.059 0.000 1.046 200 V CA 0.683 62.937 62.300 -0.077 0.000 1.066 200 V CB 0.376 32.142 31.823 -0.095 0.000 0.968 200 V HN -0.186 7.952 8.190 -0.086 0.000 0.483 201 K N 4.237 124.606 120.400 -0.051 0.000 2.507 201 K HA 0.367 nan 4.320 nan 0.000 0.251 201 K C -1.414 175.164 176.600 -0.036 0.000 0.943 201 K CA -1.704 54.560 56.287 -0.038 0.000 0.794 201 K CB 2.337 34.818 32.500 -0.032 0.000 1.188 201 K HN -0.141 8.076 8.250 -0.055 0.000 0.428 202 I N 5.904 126.460 120.570 -0.024 0.000 3.004 202 I HA -0.060 nan 4.170 nan 0.000 0.287 202 I C -1.167 174.941 176.117 -0.016 0.000 1.144 202 I CA 0.230 61.521 61.300 -0.014 0.000 1.353 202 I CB 1.259 39.263 38.000 0.007 0.000 1.417 202 I HN 0.453 8.651 8.210 -0.020 0.000 0.602 203 K N 2.965 123.354 120.400 -0.019 0.000 2.132 203 K HA -0.001 nan 4.320 nan 0.000 0.240 203 K C 0.403 177.001 176.600 -0.004 0.000 1.036 203 K CA -0.060 56.209 56.287 -0.029 0.000 0.888 203 K CB 0.712 33.175 32.500 -0.061 0.000 1.071 203 K HN 0.214 8.456 8.250 -0.013 0.000 0.502 204 K N -0.538 119.858 120.400 -0.006 0.000 2.098 204 K HA -0.149 nan 4.320 nan 0.000 0.203 204 K C -0.068 176.552 176.600 0.032 0.000 1.051 204 K CA 1.984 58.278 56.287 0.012 0.000 0.957 204 K CB 0.633 33.136 32.500 0.004 0.000 0.738 204 K HN 0.343 8.580 8.250 -0.021 0.000 0.447 205 K N -4.596 115.819 120.400 0.025 0.000 2.477 205 K HA 0.259 nan 4.320 nan 0.000 0.255 205 K C -1.532 175.086 176.600 0.029 0.000 0.952 205 K CA -1.676 54.645 56.287 0.056 0.000 0.826 205 K CB 3.360 35.892 32.500 0.055 0.000 1.331 205 K HN -0.744 7.505 8.250 -0.002 0.000 0.437 206 G N -0.110 108.727 108.800 0.062 0.000 3.251 206 G HA2 0.612 nan 3.960 nan 0.000 0.248 206 G HA3 0.612 nan 3.960 nan 0.000 0.248 206 G C -1.074 173.660 174.900 -0.277 0.000 1.320 206 G CA -0.724 44.367 45.100 -0.014 0.000 0.982 206 G HN -0.411 8.310 8.290 0.155 -0.339 0.575 207 S N -2.383 113.192 115.700 -0.208 0.000 2.900 207 S HA 0.265 nan 4.470 nan 0.000 0.253 207 S C -0.725 173.850 174.600 -0.041 0.000 1.029 207 S CA -0.521 57.416 58.200 -0.439 0.000 1.096 207 S CB 1.649 64.743 63.200 -0.177 0.000 1.067 207 S HN 0.177 8.504 8.310 0.028 0.000 0.610 208 I N 2.509 123.212 120.570 0.222 0.000 2.406 208 I HA 0.419 nan 4.170 nan 0.000 0.290 208 I C -2.275 174.155 176.117 0.521 0.000 0.999 208 I CA -0.244 61.245 61.300 0.316 0.000 1.124 208 I CB 2.819 40.923 38.000 0.174 0.000 1.289 208 I HN -0.567 7.769 8.210 0.211 0.000 0.441 209 Y N 5.887 126.404 120.300 0.362 0.000 2.409 209 Y HA 0.876 nan 4.550 nan 0.000 0.339 209 Y C -2.192 173.865 175.900 0.261 0.000 1.033 209 Y CA -3.256 55.025 58.100 0.301 0.000 1.094 209 Y CB 2.277 40.847 38.460 0.184 0.000 1.210 209 Y HN -0.084 8.355 8.280 0.266 0.000 0.456 210 S N 1.600 117.504 115.700 0.340 0.000 2.733 210 S HA 0.404 nan 4.470 nan 0.000 0.294 210 S C -2.311 172.500 174.600 0.352 0.000 1.149 210 S CA -1.323 57.071 58.200 0.324 0.000 1.034 210 S CB 1.705 65.180 63.200 0.458 0.000 1.015 210 S HN 0.701 9.194 8.310 0.428 0.073 0.486 211 I N 3.105 123.688 120.570 0.022 0.000 2.882 211 I HA 0.131 nan 4.170 nan 0.000 0.298 211 I C -2.742 172.980 176.117 -0.659 0.000 1.462 211 I CA -0.922 60.272 61.300 -0.178 0.000 1.000 211 I CB 3.765 41.813 38.000 0.080 0.000 1.340 211 I HN 0.100 8.263 8.210 -0.078 0.000 0.462 212 N N 5.801 124.173 118.700 -0.546 0.000 2.555 212 N HA 0.008 nan 4.740 nan 0.000 0.244 212 N C 0.325 175.871 175.510 0.060 0.000 1.114 212 N CA -0.887 51.976 53.050 -0.311 0.000 0.963 212 N CB -0.760 37.755 38.487 0.046 0.000 1.276 212 N HN 0.500 8.806 8.380 -0.124 0.000 0.510 213 E N 5.644 125.881 120.200 0.062 0.000 2.505 213 E HA -0.181 nan 4.350 nan 0.000 0.197 213 E C 1.472 178.047 176.600 -0.043 0.000 1.111 213 E CA 0.826 57.301 56.400 0.126 0.000 0.887 213 E CB -0.578 29.223 29.700 0.169 0.000 0.913 213 E HN -0.158 8.195 8.360 -0.013 0.000 0.517 214 G N 0.792 109.498 108.800 -0.157 0.000 2.421 214 G HA2 -0.227 nan 3.960 nan 0.000 0.216 214 G HA3 -0.227 nan 3.960 nan 0.000 0.216 214 G C 0.993 175.790 174.900 -0.173 0.000 1.171 214 G CA 1.702 46.679 45.100 -0.206 0.000 0.775 214 G HN -0.015 8.321 8.290 -0.191 -0.161 0.543 215 Y N 0.840 120.983 120.300 -0.262 0.000 2.544 215 Y HA -0.094 nan 4.550 nan 0.000 0.356 215 Y C -0.900 174.375 175.900 -1.041 0.000 1.173 215 Y CA -2.815 54.959 58.100 -0.542 0.000 1.318 215 Y CB -2.836 35.321 38.460 -0.505 0.000 1.207 215 Y HN -0.645 7.537 8.280 -0.365 -0.121 0.490 216 A N -1.427 121.111 122.820 -0.469 0.000 2.172 216 A HA -0.234 nan 4.320 nan 0.000 0.216 216 A C 1.586 179.052 177.584 -0.197 0.000 1.154 216 A CA 1.828 53.666 52.037 -0.332 0.000 0.701 216 A CB -0.472 18.501 19.000 -0.046 0.000 0.789 216 A HN -0.148 7.757 8.150 -0.243 0.099 0.465 217 K N -0.188 120.111 120.400 -0.168 0.000 1.965 217 K HA -0.235 nan 4.320 nan 0.000 0.214 217 K C 0.878 177.441 176.600 -0.062 0.000 1.046 217 K CA 2.359 58.599 56.287 -0.079 0.000 0.944 217 K CB -0.222 32.245 32.500 -0.055 0.000 0.726 217 K HN 0.010 8.120 8.250 -0.174 0.036 0.441 218 E N -3.753 116.379 120.200 -0.113 0.000 2.455 218 E HA -0.184 nan 4.350 nan 0.000 0.202 218 E C -0.789 175.911 176.600 0.166 0.000 1.045 218 E CA 1.045 57.425 56.400 -0.033 0.000 0.872 218 E CB -0.450 29.192 29.700 -0.097 0.000 0.792 218 E HN 0.075 8.330 8.360 -0.175 0.000 0.542 219 F N -0.047 119.903 119.950 0.001 0.000 2.471 219 F HA -0.025 nan 4.527 nan 0.000 0.365 219 F C 0.445 176.240 175.800 -0.008 0.000 1.095 219 F CA -2.721 55.279 58.000 -0.001 0.000 1.174 219 F CB 0.029 39.045 39.000 0.027 0.000 1.105 219 F HN -0.891 7.372 8.300 0.092 0.092 0.535 220 D N 4.985 125.479 120.400 0.157 0.000 2.488 220 D HA 0.009 nan 4.640 nan 0.000 0.238 220 D C -0.744 175.563 176.300 0.013 0.000 1.138 220 D CA -1.587 52.439 54.000 0.045 0.000 0.873 220 D CB 0.226 41.037 40.800 0.018 0.000 1.183 220 D HN 0.018 8.492 8.370 0.172 0.000 0.458 221 P HA -0.177 nan 4.420 nan 0.000 0.228 221 P C 0.022 177.328 177.300 0.011 0.000 1.151 221 P CA 1.542 64.616 63.100 -0.045 0.000 0.770 221 P CB -0.151 31.462 31.700 -0.147 0.000 0.786 222 A N -0.065 122.766 122.820 0.018 0.000 1.872 222 A HA -0.163 nan 4.320 nan 0.000 0.214 222 A C 2.056 179.712 177.584 0.120 0.000 1.187 222 A CA 2.961 55.034 52.037 0.061 0.000 0.614 222 A CB -0.538 18.247 19.000 -0.358 0.000 0.826 222 A HN -0.087 7.947 8.150 -0.059 0.080 0.442 223 I N -2.440 118.185 120.570 0.091 0.000 2.163 223 I HA -0.458 nan 4.170 nan 0.000 0.240 223 I C 1.870 178.033 176.117 0.077 0.000 1.081 223 I CA 3.053 64.389 61.300 0.060 0.000 1.353 223 I CB -1.410 36.495 38.000 -0.158 0.000 1.054 223 I HN 0.086 8.485 8.210 0.052 -0.158 0.407 224 T N 1.621 116.220 114.554 0.075 0.000 2.685 224 T HA -0.413 nan 4.350 nan 0.000 0.268 224 T C 1.783 176.515 174.700 0.053 0.000 1.034 224 T CA 4.802 66.954 62.100 0.087 0.000 1.149 224 T CB -0.825 68.093 68.868 0.083 0.000 0.860 224 T HN -0.341 7.939 8.240 0.068 0.000 0.449 225 E N 2.050 122.289 120.200 0.066 0.000 2.038 225 E HA -0.392 nan 4.350 nan 0.000 0.195 225 E C 1.562 178.178 176.600 0.026 0.000 1.000 225 E CA 3.087 59.521 56.400 0.058 0.000 0.803 225 E CB -0.258 29.518 29.700 0.126 0.000 0.750 225 E HN -0.382 7.910 8.360 0.079 0.115 0.448 226 Y N -0.186 120.091 120.300 -0.039 0.000 2.114 226 Y HA -0.414 nan 4.550 nan 0.000 0.282 226 Y C 2.107 177.901 175.900 -0.176 0.000 1.165 226 Y CA 3.242 61.285 58.100 -0.094 0.000 1.148 226 Y CB -0.001 38.409 38.460 -0.082 0.000 0.972 226 Y HN -0.320 7.896 8.280 0.196 0.181 0.504 227 I N -1.986 118.489 120.570 -0.158 0.000 2.179 227 I HA -0.653 nan 4.170 nan 0.000 0.242 227 I C 2.038 177.978 176.117 -0.295 0.000 1.088 227 I CA 4.023 65.132 61.300 -0.318 0.000 1.357 227 I CB -0.324 37.616 38.000 -0.100 0.000 1.051 227 I HN 0.489 8.596 8.210 0.007 0.107 0.409 228 Q N -1.882 117.851 119.800 -0.111 0.000 2.291 228 Q HA -0.296 nan 4.340 nan 0.000 0.206 228 Q C 3.110 179.090 176.000 -0.033 0.000 0.976 228 Q CA 2.764 58.567 55.803 -0.000 0.000 0.875 228 Q CB -0.809 27.922 28.738 -0.010 0.000 0.927 228 Q HN -0.047 8.115 8.270 -0.070 0.066 0.450 229 R N -2.838 117.543 120.500 -0.197 0.000 2.246 229 R HA -0.089 nan 4.340 nan 0.000 0.199 229 R C 1.063 177.158 176.300 -0.341 0.000 0.984 229 R CA 1.851 57.819 56.100 -0.220 0.000 1.015 229 R CB -0.014 30.140 30.300 -0.244 0.000 0.930 229 R HN -0.415 7.552 8.270 -0.268 0.142 0.475 230 K N -1.559 118.499 120.400 -0.570 0.000 2.078 230 K HA 0.018 nan 4.320 nan 0.000 0.203 230 K C 1.678 178.107 176.600 -0.285 0.000 1.043 230 K CA 1.566 57.445 56.287 -0.680 0.000 0.960 230 K CB 0.350 32.186 32.500 -1.108 0.000 0.761 230 K HN -0.444 7.327 8.250 -0.613 0.112 0.448 231 K N -0.649 119.558 120.400 -0.322 0.000 1.978 231 K HA -0.251 nan 4.320 nan 0.000 0.214 231 K C 0.942 177.341 176.600 -0.336 0.000 1.049 231 K CA 3.103 59.234 56.287 -0.261 0.000 0.939 231 K CB 0.311 32.654 32.500 -0.261 0.000 0.721 231 K HN -0.311 7.684 8.250 -0.424 0.000 0.441 232 F N -0.752 119.157 119.950 -0.069 0.000 2.332 232 F HA 0.304 nan 4.527 nan 0.000 0.368 232 F C -1.919 173.850 175.800 -0.052 0.000 1.110 232 F CA -3.434 54.545 58.000 -0.036 0.000 1.087 232 F CB 0.148 39.126 39.000 -0.037 0.000 1.235 232 F HN -0.749 7.622 8.300 0.118 0.000 0.470 233 P HA 0.245 nan 4.420 nan 0.000 0.276 233 P C -1.232 176.105 177.300 0.061 0.000 1.243 233 P CA -2.384 60.744 63.100 0.046 0.000 0.768 233 P CB 0.059 31.797 31.700 0.064 0.000 0.856 234 P HA -0.174 nan 4.420 nan 0.000 0.218 234 P C -0.732 176.587 177.300 0.032 0.000 1.148 234 P CA 2.206 65.326 63.100 0.033 0.000 0.822 234 P CB -0.181 31.526 31.700 0.012 0.000 0.784 235 D N -4.965 115.454 120.400 0.032 0.000 2.325 235 D HA -0.050 nan 4.640 nan 0.000 0.234 235 D C -0.468 175.852 176.300 0.034 0.000 1.122 235 D CA -1.136 52.882 54.000 0.030 0.000 0.850 235 D CB -0.681 40.138 40.800 0.030 0.000 0.921 235 D HN -0.085 8.265 8.370 0.032 0.039 0.513 236 N N 0.426 119.150 118.700 0.040 0.000 2.560 236 N HA -0.406 nan 4.740 nan 0.000 0.296 236 N C -1.346 174.185 175.510 0.035 0.000 1.257 236 N CA 1.299 54.373 53.050 0.040 0.000 0.717 236 N CB -0.441 38.067 38.487 0.034 0.000 0.951 236 N HN -0.111 8.202 8.380 0.045 0.095 0.542 237 S N -0.066 115.657 115.700 0.040 0.000 4.140 237 S HA 0.197 nan 4.470 nan 0.000 0.286 237 S C -2.026 172.596 174.600 0.036 0.000 1.074 237 S CA 0.009 58.231 58.200 0.036 0.000 1.289 237 S CB 1.954 65.180 63.200 0.044 0.000 1.584 237 S HN 0.004 8.340 8.310 0.045 0.000 0.675 238 A N 1.495 124.339 122.820 0.040 0.000 2.276 238 A HA 0.391 nan 4.320 nan 0.000 0.300 238 A C -2.005 175.628 177.584 0.081 0.000 1.235 238 A CA -2.289 49.770 52.037 0.036 0.000 0.867 238 A CB -0.079 18.925 19.000 0.007 0.000 1.137 238 A HN 0.056 8.232 8.150 0.042 0.000 0.527 239 P HA -0.210 nan 4.420 nan 0.000 0.262 239 P C -1.561 175.854 177.300 0.191 0.000 1.182 239 P CA -0.057 63.101 63.100 0.097 0.000 0.761 239 P CB 0.211 31.914 31.700 0.004 0.000 0.795 240 Y N 4.919 125.254 120.300 0.059 0.000 2.544 240 Y HA -0.310 nan 4.550 nan 0.000 0.330 240 Y C 0.492 176.526 175.900 0.222 0.000 1.136 240 Y CA 1.925 60.122 58.100 0.162 0.000 1.417 240 Y CB 0.193 38.782 38.460 0.215 0.000 1.229 240 Y HN 0.131 8.560 8.280 0.425 0.105 0.532 241 G N 3.600 112.539 108.800 0.232 0.000 2.483 241 G HA2 -0.015 nan 3.960 nan 0.000 0.248 241 G HA3 -0.015 nan 3.960 nan 0.000 0.248 241 G C -2.392 172.519 174.900 0.018 0.000 1.248 241 G CA -0.367 44.803 45.100 0.115 0.000 0.838 241 G HN 0.175 8.551 8.290 0.144 0.000 0.566 242 A N 1.999 124.724 122.820 -0.159 0.000 2.294 242 A HA 0.712 nan 4.320 nan 0.000 0.330 242 A C -0.919 176.537 177.584 -0.212 0.000 1.133 242 A CA -0.810 50.949 52.037 -0.463 0.000 0.836 242 A CB 1.708 20.388 19.000 -0.533 0.000 1.190 242 A HN 0.017 8.123 8.150 -0.073 0.000 0.492 243 R N -0.609 119.795 120.500 -0.160 0.000 2.678 243 R HA 0.144 nan 4.340 nan 0.000 0.267 243 R C -2.635 173.719 176.300 0.091 0.000 1.173 243 R CA 0.050 56.125 56.100 -0.042 0.000 1.061 243 R CB 3.803 34.061 30.300 -0.070 0.000 1.262 243 R HN 0.401 8.537 8.270 -0.224 0.000 0.427 244 Y N 4.166 124.422 120.300 -0.073 0.000 2.317 244 Y HA 0.178 nan 4.550 nan 0.000 0.329 244 Y C -1.495 174.372 175.900 -0.055 0.000 1.101 244 Y CA -0.577 57.500 58.100 -0.038 0.000 1.228 244 Y CB 0.627 39.103 38.460 0.026 0.000 1.123 244 Y HN -0.246 8.085 8.280 0.085 0.000 0.457 245 V N 6.831 126.538 119.914 -0.345 0.000 2.407 245 V HA -0.017 nan 4.120 nan 0.000 0.245 245 V C 0.260 176.105 176.094 -0.415 0.000 1.041 245 V CA 1.982 64.100 62.300 -0.303 0.000 1.040 245 V CB 0.308 31.978 31.823 -0.256 0.000 0.671 245 V HN 0.656 8.970 8.190 -0.331 -0.323 0.455 246 G N -1.532 106.835 108.800 -0.721 0.000 2.131 246 G HA2 -0.357 nan 3.960 nan 0.000 0.201 246 G HA3 -0.357 nan 3.960 nan 0.000 0.201 246 G C -1.560 173.136 174.900 -0.341 0.000 1.000 246 G CA -0.187 44.544 45.100 -0.616 0.000 0.680 246 G HN -0.194 7.856 8.290 -0.893 -0.296 0.514 247 S N -1.177 114.322 115.700 -0.334 0.000 2.538 247 S HA 0.413 nan 4.470 nan 0.000 0.288 247 S C -0.033 174.421 174.600 -0.244 0.000 1.108 247 S CA -3.181 54.891 58.200 -0.213 0.000 0.971 247 S CB 1.819 64.916 63.200 -0.172 0.000 1.041 247 S HN -0.695 7.561 8.310 -0.424 -0.201 0.483 248 M N 6.773 126.283 119.600 -0.151 0.000 2.132 248 M HA -0.199 nan 4.480 nan 0.000 0.263 248 M C 0.948 177.110 176.300 -0.230 0.000 1.065 248 M CA 3.961 59.196 55.300 -0.109 0.000 1.122 248 M CB 0.372 32.981 32.600 0.015 0.000 1.365 248 M HN 0.318 8.692 8.290 -0.105 -0.148 0.411 249 V N -3.897 115.870 119.914 -0.246 0.000 2.913 249 V HA -0.281 nan 4.120 nan 0.000 0.260 249 V C 1.432 177.318 176.094 -0.346 0.000 1.098 249 V CA 2.607 64.675 62.300 -0.386 0.000 1.121 249 V CB -2.162 29.426 31.823 -0.392 0.000 0.714 249 V HN -0.404 7.906 8.190 -0.185 -0.231 0.487 250 A N 0.323 122.974 122.820 -0.281 0.000 1.874 250 A HA -0.239 nan 4.320 nan 0.000 0.214 250 A C 1.551 178.978 177.584 -0.262 0.000 1.189 250 A CA 3.251 55.148 52.037 -0.235 0.000 0.615 250 A CB -0.368 18.497 19.000 -0.226 0.000 0.830 250 A HN -0.621 7.212 8.150 -0.273 0.154 0.443 251 D N -0.989 119.150 120.400 -0.434 0.000 2.117 251 D HA -0.228 nan 4.640 nan 0.000 0.198 251 D C 2.494 178.491 176.300 -0.504 0.000 0.982 251 D CA 3.811 57.441 54.000 -0.616 0.000 0.828 251 D CB -0.014 40.091 40.800 -1.159 0.000 0.967 251 D HN -0.514 7.579 8.370 -0.462 0.000 0.464 252 V N -0.097 119.580 119.914 -0.394 0.000 2.237 252 V HA -0.435 nan 4.120 nan 0.000 0.245 252 V C 1.784 177.896 176.094 0.029 0.000 1.046 252 V CA 4.974 67.216 62.300 -0.096 0.000 1.007 252 V CB -0.540 31.263 31.823 -0.033 0.000 0.638 252 V HN 0.088 8.013 8.190 -0.442 0.000 0.445 253 H N -0.274 118.758 119.070 -0.064 0.000 2.321 253 H HA -0.419 nan 4.556 nan 0.000 0.295 253 H C 1.763 177.109 175.328 0.031 0.000 1.102 253 H CA 3.921 60.009 56.048 0.067 0.000 1.266 253 H CB 0.002 29.798 29.762 0.057 0.000 1.363 253 H HN -0.710 7.563 8.280 -0.012 0.000 0.492 254 R N -2.409 118.115 120.500 0.041 0.000 2.073 254 R HA -0.346 nan 4.340 nan 0.000 0.234 254 R C 2.518 178.825 176.300 0.012 0.000 1.134 254 R CA 3.801 59.888 56.100 -0.021 0.000 0.952 254 R CB -0.098 30.158 30.300 -0.074 0.000 0.850 254 R HN -0.337 7.950 8.270 0.029 0.000 0.433 255 T N 2.138 116.705 114.554 0.022 0.000 2.788 255 T HA -0.211 nan 4.350 nan 0.000 0.268 255 T C 2.418 177.173 174.700 0.092 0.000 1.044 255 T CA 4.364 66.520 62.100 0.094 0.000 1.139 255 T CB -0.490 68.455 68.868 0.129 0.000 0.867 255 T HN -0.286 7.880 8.240 -0.022 0.061 0.454 256 L N 1.588 122.842 121.223 0.052 0.000 1.947 256 L HA -0.176 nan 4.340 nan 0.000 0.211 256 L C 1.392 178.249 176.870 -0.023 0.000 1.098 256 L CA 3.039 57.892 54.840 0.023 0.000 0.767 256 L CB -0.359 41.717 42.059 0.028 0.000 0.891 256 L HN -0.039 7.984 8.230 0.039 0.231 0.436 257 V N -4.538 115.300 119.914 -0.127 0.000 2.439 257 V HA -0.374 nan 4.120 nan 0.000 0.253 257 V C 1.088 177.202 176.094 0.032 0.000 1.074 257 V CA 3.059 65.300 62.300 -0.099 0.000 1.076 257 V CB -0.799 30.909 31.823 -0.192 0.000 0.664 257 V HN -0.414 7.623 8.190 -0.256 0.000 0.461 258 Y N 0.168 120.426 120.300 -0.070 0.000 2.558 258 Y HA 0.215 nan 4.550 nan 0.000 0.273 258 Y C -1.291 174.599 175.900 -0.017 0.000 1.100 258 Y CA 0.718 58.794 58.100 -0.040 0.000 1.276 258 Y CB 2.775 41.216 38.460 -0.032 0.000 1.196 258 Y HN -0.539 7.792 8.280 0.145 0.035 0.527 259 G N -2.633 106.293 108.800 0.211 0.000 3.421 259 G HA2 -0.324 nan 3.960 nan 0.000 0.686 259 G HA3 -0.324 nan 3.960 nan 0.000 0.686 259 G C -2.097 172.932 174.900 0.215 0.000 1.056 259 G CA -0.173 45.017 45.100 0.150 0.000 0.891 259 G HN -0.617 7.690 8.290 0.191 0.098 0.514 260 G N 0.512 109.435 108.800 0.205 0.000 2.561 260 G HA2 0.582 nan 3.960 nan 0.000 0.310 260 G HA3 0.582 nan 3.960 nan 0.000 0.310 260 G C -3.168 171.897 174.900 0.274 0.000 1.292 260 G CA 0.034 45.292 45.100 0.263 0.000 0.811 260 G HN -0.587 7.809 8.290 0.177 0.000 0.482 261 I N -0.046 120.727 120.570 0.337 0.000 2.382 261 I HA 0.625 nan 4.170 nan 0.000 0.285 261 I C -2.715 173.613 176.117 0.351 0.000 1.007 261 I CA -2.572 58.898 61.300 0.283 0.000 1.142 261 I CB 2.591 40.761 38.000 0.284 0.000 1.289 261 I HN 0.073 8.521 8.210 0.396 0.000 0.453 262 F N 10.782 130.817 119.950 0.141 0.000 2.427 262 F HA 0.740 nan 4.527 nan 0.000 0.346 262 F C -2.519 173.354 175.800 0.122 0.000 1.120 262 F CA -2.923 55.171 58.000 0.157 0.000 1.033 262 F CB 2.683 41.773 39.000 0.149 0.000 1.126 262 F HN 0.453 8.948 8.300 0.325 0.000 0.462 263 M N 8.987 128.349 119.600 -0.396 0.000 2.035 263 M HA 0.279 nan 4.480 nan 0.000 0.286 263 M C -2.393 173.694 176.300 -0.355 0.000 0.907 263 M CA -0.796 54.270 55.300 -0.391 0.000 0.935 263 M CB 1.938 34.420 32.600 -0.198 0.000 1.557 263 M HN 0.907 9.037 8.290 -0.103 0.099 0.426 264 Y N 6.834 126.820 120.300 -0.524 0.000 2.587 264 Y HA 0.418 nan 4.550 nan 0.000 0.328 264 Y C -3.026 172.768 175.900 -0.177 0.000 0.980 264 Y CA -3.146 54.832 58.100 -0.203 0.000 1.272 264 Y CB 1.952 40.384 38.460 -0.047 0.000 1.094 264 Y HN 0.623 8.617 8.280 -0.476 0.000 0.503 265 P HA 0.148 nan 4.420 nan 0.000 0.318 265 P C -2.027 175.052 177.300 -0.369 0.000 1.309 265 P CA -1.050 61.834 63.100 -0.360 0.000 0.736 265 P CB 1.625 33.093 31.700 -0.386 0.000 1.440 266 A N -3.492 119.198 122.820 -0.217 0.000 2.261 266 A HA 0.436 nan 4.320 nan 0.000 0.323 266 A C -1.622 175.903 177.584 -0.099 0.000 1.107 266 A CA -1.728 50.220 52.037 -0.148 0.000 0.883 266 A CB 2.044 21.005 19.000 -0.066 0.000 1.251 266 A HN 0.190 8.240 8.150 -0.167 0.000 0.502 267 N N -3.217 115.447 118.700 -0.061 0.000 3.545 267 N HA 0.015 nan 4.740 nan 0.000 0.227 267 N C -0.548 174.935 175.510 -0.045 0.000 1.380 267 N CA -0.210 52.835 53.050 -0.008 0.000 0.892 267 N CB 1.098 39.609 38.487 0.041 0.000 1.441 267 N HN -0.387 7.948 8.380 -0.074 0.000 0.497 268 K N -1.353 119.024 120.400 -0.038 0.000 2.059 268 K HA -0.363 nan 4.320 nan 0.000 0.212 268 K C 0.577 177.143 176.600 -0.058 0.000 1.050 268 K CA 2.367 58.630 56.287 -0.040 0.000 0.927 268 K CB 0.228 32.707 32.500 -0.034 0.000 0.714 268 K HN 0.445 8.683 8.250 -0.020 0.000 0.447 269 K N -0.216 120.121 120.400 -0.106 0.000 2.127 269 K HA -0.050 nan 4.320 nan 0.000 0.261 269 K C -1.175 175.353 176.600 -0.119 0.000 1.129 269 K CA -0.282 55.931 56.287 -0.123 0.000 0.993 269 K CB -1.803 30.570 32.500 -0.213 0.000 1.410 269 K HN -0.249 7.922 8.250 -0.132 0.000 0.380 270 S N 0.872 116.547 115.700 -0.042 0.000 4.161 270 S HA -0.134 nan 4.470 nan 0.000 0.540 270 S C -1.480 173.113 174.600 -0.012 0.000 0.731 270 S CA 0.358 58.559 58.200 0.002 0.000 1.226 270 S CB -1.246 61.991 63.200 0.062 0.000 0.703 270 S HN -0.047 8.218 8.310 -0.032 0.025 0.700 271 P HA -0.080 nan 4.420 nan 0.000 0.228 271 P C -0.734 176.562 177.300 -0.007 0.000 1.151 271 P CA 1.581 64.674 63.100 -0.012 0.000 0.770 271 P CB 0.231 31.927 31.700 -0.006 0.000 0.786 272 K N -1.831 118.570 120.400 0.002 0.000 3.309 272 K HA 0.128 nan 4.320 nan 0.000 0.187 272 K C -0.830 175.779 176.600 0.015 0.000 1.085 272 K CA -0.966 55.323 56.287 0.003 0.000 0.867 272 K CB 0.160 32.664 32.500 0.007 0.000 0.846 272 K HN -0.574 7.628 8.250 0.010 0.054 0.522 273 G N 0.533 109.338 108.800 0.009 0.000 2.856 273 G HA2 -0.367 nan 3.960 nan 0.000 0.674 273 G HA3 -0.367 nan 3.960 nan 0.000 0.674 273 G C -1.733 173.253 174.900 0.144 0.000 1.519 273 G CA -0.059 45.075 45.100 0.057 0.000 0.940 273 G HN -0.308 7.972 8.290 -0.017 0.000 0.564 274 K N 1.128 121.709 120.400 0.301 0.000 2.334 274 K HA -0.035 nan 4.320 nan 0.000 0.195 274 K C -0.067 176.642 176.600 0.182 0.000 1.045 274 K CA 0.483 56.927 56.287 0.260 0.000 1.004 274 K CB 0.724 33.431 32.500 0.345 0.000 0.837 274 K HN 0.295 8.829 8.250 0.474 0.000 0.510 275 L N 0.056 121.392 121.223 0.188 0.000 2.295 275 L HA 0.065 nan 4.340 nan 0.000 0.288 275 L C 0.036 176.956 176.870 0.083 0.000 1.079 275 L CA -0.729 54.193 54.840 0.136 0.000 0.830 275 L CB -0.152 41.996 42.059 0.148 0.000 1.200 275 L HN -0.520 7.850 8.230 0.232 0.000 0.438 276 R N 4.448 124.997 120.500 0.081 0.000 3.147 276 R HA -0.296 nan 4.340 nan 0.000 0.230 276 R C 1.010 177.195 176.300 -0.190 0.000 1.549 276 R CA -0.403 55.688 56.100 -0.015 0.000 1.025 276 R CB -2.884 27.470 30.300 0.089 0.000 1.180 276 R HN 0.578 9.117 8.270 0.137 -0.186 0.575 277 L N 5.619 126.778 121.223 -0.106 0.000 2.173 277 L HA -0.527 nan 4.340 nan 0.000 0.239 277 L C 0.670 177.434 176.870 -0.176 0.000 1.123 277 L CA 3.130 57.910 54.840 -0.100 0.000 0.847 277 L CB -0.457 41.558 42.059 -0.072 0.000 0.940 277 L HN 0.308 8.477 8.230 -0.045 0.034 0.450 278 L N -1.965 119.083 121.223 -0.291 0.000 1.987 278 L HA -0.408 nan 4.340 nan 0.000 0.230 278 L C 1.192 177.865 176.870 -0.329 0.000 1.089 278 L CA 3.312 57.949 54.840 -0.337 0.000 0.802 278 L CB -0.171 41.591 42.059 -0.494 0.000 0.905 278 L HN -0.486 7.567 8.230 -0.282 0.008 0.441 279 Y N -9.462 110.851 120.300 0.022 0.000 2.507 279 Y HA 0.216 nan 4.550 nan 0.000 0.254 279 Y C -0.248 175.681 175.900 0.048 0.000 1.171 279 Y CA -1.977 56.146 58.100 0.039 0.000 1.238 279 Y CB -0.114 38.353 38.460 0.012 0.000 1.148 279 Y HN -0.569 6.736 8.280 -1.625 0.000 0.525 280 E N 0.842 121.061 120.200 0.032 0.000 2.625 280 E HA 0.029 nan 4.350 nan 0.000 0.185 280 E C 1.088 177.730 176.600 0.071 0.000 1.085 280 E CA 0.612 57.086 56.400 0.123 0.000 1.137 280 E CB 1.502 31.292 29.700 0.150 0.000 1.687 280 E HN -0.396 7.755 8.360 -0.172 0.105 0.512 281 C N 0.182 119.510 119.300 0.047 0.000 2.403 281 C HA -0.243 nan 4.460 nan 0.000 0.277 281 C C 2.199 177.216 174.990 0.046 0.000 1.248 281 C CA 3.068 62.117 59.018 0.051 0.000 1.762 281 C CB -1.662 26.095 27.740 0.028 0.000 2.014 281 C HN 0.243 8.491 8.230 0.030 0.000 0.486 282 N N 0.316 119.029 118.700 0.021 0.000 2.051 282 N HA -0.079 nan 4.740 nan 0.000 0.192 282 N C -1.105 174.433 175.510 0.046 0.000 1.049 282 N CA 4.432 57.497 53.050 0.025 0.000 0.845 282 N CB -1.349 37.141 38.487 0.004 0.000 1.031 282 N HN 0.056 8.310 8.380 -0.004 0.123 0.425 283 P HA -0.269 nan 4.420 nan 0.000 0.216 283 P C 1.325 178.680 177.300 0.092 0.000 1.153 283 P CA 2.760 65.888 63.100 0.047 0.000 0.858 283 P CB -0.094 31.621 31.700 0.026 0.000 0.789 284 M N -2.182 117.479 119.600 0.101 0.000 2.065 284 M HA -0.414 nan 4.480 nan 0.000 0.259 284 M C 1.637 178.024 176.300 0.146 0.000 1.071 284 M CA 2.713 58.098 55.300 0.143 0.000 1.109 284 M CB -0.566 32.110 32.600 0.126 0.000 1.313 284 M HN -0.586 7.755 8.290 0.085 0.000 0.408 285 A N -1.372 121.522 122.820 0.124 0.000 1.917 285 A HA -0.366 nan 4.320 nan 0.000 0.219 285 A C 1.726 179.408 177.584 0.162 0.000 1.182 285 A CA 3.078 55.186 52.037 0.119 0.000 0.633 285 A CB -1.230 17.823 19.000 0.089 0.000 0.819 285 A HN -0.069 8.077 8.150 0.104 0.067 0.448 286 Y N -1.990 118.322 120.300 0.020 0.000 2.145 286 Y HA -0.428 nan 4.550 nan 0.000 0.286 286 Y C 1.889 177.798 175.900 0.014 0.000 1.145 286 Y CA 3.239 61.345 58.100 0.010 0.000 1.148 286 Y CB -0.230 38.224 38.460 -0.011 0.000 0.981 286 Y HN -0.405 8.015 8.280 0.232 0.000 0.507 287 V N -0.263 119.702 119.914 0.086 0.000 2.407 287 V HA -0.512 nan 4.120 nan 0.000 0.248 287 V C 1.866 177.962 176.094 0.003 0.000 1.055 287 V CA 3.743 66.028 62.300 -0.024 0.000 1.049 287 V CB -1.039 30.799 31.823 0.025 0.000 0.662 287 V HN -0.437 7.781 8.190 0.167 0.073 0.455 288 M N -2.584 117.056 119.600 0.067 0.000 2.091 288 M HA -0.352 nan 4.480 nan 0.000 0.259 288 M C 2.644 178.963 176.300 0.032 0.000 1.076 288 M CA 2.151 57.489 55.300 0.063 0.000 1.111 288 M CB -1.135 31.517 32.600 0.088 0.000 1.291 288 M HN -0.056 8.112 8.290 0.103 0.183 0.417 289 E N -0.176 120.050 120.200 0.043 0.000 2.085 289 E HA -0.362 nan 4.350 nan 0.000 0.194 289 E C 2.636 179.229 176.600 -0.011 0.000 0.994 289 E CA 3.109 59.528 56.400 0.031 0.000 0.801 289 E CB -0.232 29.507 29.700 0.066 0.000 0.743 289 E HN 0.342 8.646 8.360 0.070 0.098 0.453 290 K N -3.194 117.162 120.400 -0.073 0.000 2.616 290 K HA -0.167 nan 4.320 nan 0.000 0.192 290 K C -0.168 176.379 176.600 -0.088 0.000 1.031 290 K CA 0.436 56.645 56.287 -0.128 0.000 1.004 290 K CB -0.693 31.620 32.500 -0.311 0.000 0.810 290 K HN 0.052 8.250 8.250 -0.086 0.000 0.497 291 A N -5.182 117.607 122.820 -0.052 0.000 2.635 291 A HA 0.318 nan 4.320 nan 0.000 0.279 291 A C -1.055 176.518 177.584 -0.017 0.000 1.122 291 A CA -0.545 51.469 52.037 -0.039 0.000 0.965 291 A CB 1.337 20.313 19.000 -0.040 0.000 1.221 291 A HN -0.306 7.632 8.150 -0.038 0.190 0.566 292 G N -2.788 106.008 108.800 -0.008 0.000 2.145 292 G HA2 -0.260 nan 3.960 nan 0.000 0.176 292 G HA3 -0.260 nan 3.960 nan 0.000 0.176 292 G C -1.158 173.751 174.900 0.016 0.000 1.013 292 G CA -0.110 44.992 45.100 0.004 0.000 0.689 292 G HN 0.255 8.431 8.290 -0.011 0.108 0.506 293 G N -1.167 107.646 108.800 0.021 0.000 3.171 293 G HA2 0.341 nan 3.960 nan 0.000 0.305 293 G HA3 0.341 nan 3.960 nan 0.000 0.305 293 G C -1.698 173.221 174.900 0.031 0.000 1.584 293 G CA -0.511 44.608 45.100 0.032 0.000 1.070 293 G HN -0.426 7.807 8.290 0.017 0.067 0.535 294 L N 1.870 123.104 121.223 0.019 0.000 2.456 294 L HA -0.016 nan 4.340 nan 0.000 0.277 294 L C -0.693 176.175 176.870 -0.003 0.000 1.124 294 L CA -0.369 54.477 54.840 0.010 0.000 0.880 294 L CB -0.822 41.237 42.059 -0.001 0.000 1.192 294 L HN -0.021 8.219 8.230 0.016 0.000 0.463 295 A N 5.334 128.159 122.820 0.008 0.000 2.309 295 A HA 0.283 nan 4.320 nan 0.000 0.290 295 A C -1.336 176.225 177.584 -0.038 0.000 1.206 295 A CA -0.573 51.460 52.037 -0.008 0.000 0.850 295 A CB 0.866 19.881 19.000 0.025 0.000 1.118 295 A HN -0.140 8.025 8.150 0.025 0.000 0.523 296 T N 4.762 119.265 114.554 -0.086 0.000 2.938 296 T HA 0.663 nan 4.350 nan 0.000 0.285 296 T C 1.160 175.773 174.700 -0.144 0.000 1.028 296 T CA -1.772 60.258 62.100 -0.117 0.000 1.005 296 T CB 2.610 71.380 68.868 -0.163 0.000 1.157 296 T HN 0.204 8.382 8.240 -0.104 0.000 0.550 297 T N -0.261 114.205 114.554 -0.148 0.000 3.010 297 T HA 0.370 nan 4.350 nan 0.000 0.252 297 T C 0.964 175.505 174.700 -0.265 0.000 1.047 297 T CA 0.786 62.794 62.100 -0.153 0.000 1.140 297 T CB 0.961 69.772 68.868 -0.094 0.000 0.885 297 T HN 0.610 8.774 8.240 -0.127 0.000 0.464 298 G N 1.985 110.585 108.800 -0.334 0.000 3.709 298 G HA2 -0.118 nan 3.960 nan 0.000 0.196 298 G HA3 -0.118 nan 3.960 nan 0.000 0.196 298 G C 0.024 174.762 174.900 -0.270 0.000 1.177 298 G CA 0.199 44.897 45.100 -0.669 0.000 0.906 298 G HN -0.371 7.773 8.290 -0.243 0.000 0.416 299 K N 2.300 122.656 120.400 -0.075 0.000 2.167 299 K HA 0.096 nan 4.320 nan 0.000 0.214 299 K C 0.321 176.906 176.600 -0.024 0.000 1.024 299 K CA 0.711 57.004 56.287 0.010 0.000 0.951 299 K CB 1.048 33.572 32.500 0.040 0.000 0.907 299 K HN -0.180 8.021 8.250 -0.082 0.000 0.459 300 E N 0.163 120.345 120.200 -0.030 0.000 2.283 300 E HA 0.194 nan 4.350 nan 0.000 0.267 300 E C -1.106 175.469 176.600 -0.041 0.000 1.045 300 E CA -1.650 54.734 56.400 -0.027 0.000 0.884 300 E CB 1.324 31.015 29.700 -0.016 0.000 1.106 300 E HN -0.563 7.777 8.360 -0.032 0.000 0.408 301 A N -0.895 121.908 122.820 -0.029 0.000 2.407 301 A HA 0.099 nan 4.320 nan 0.000 0.248 301 A C 1.252 178.825 177.584 -0.018 0.000 1.082 301 A CA -0.066 51.955 52.037 -0.027 0.000 0.785 301 A CB 0.620 19.614 19.000 -0.010 0.000 1.020 301 A HN 0.519 8.658 8.150 -0.019 0.000 0.489 302 V N 2.141 122.045 119.914 -0.017 0.000 2.867 302 V HA -0.301 nan 4.120 nan 0.000 0.260 302 V C 1.322 177.422 176.094 0.009 0.000 1.099 302 V CA 3.376 65.672 62.300 -0.007 0.000 1.122 302 V CB -0.776 31.045 31.823 -0.004 0.000 0.708 302 V HN 0.113 8.290 8.190 -0.022 0.000 0.490 303 L N -3.848 117.387 121.223 0.020 0.000 2.477 303 L HA -0.027 nan 4.340 nan 0.000 0.220 303 L C 1.229 178.113 176.870 0.024 0.000 1.106 303 L CA 2.366 57.224 54.840 0.030 0.000 0.851 303 L CB 0.096 42.184 42.059 0.049 0.000 0.994 303 L HN -0.172 8.020 8.230 0.019 0.049 0.462 304 D N -0.506 119.902 120.400 0.014 0.000 2.349 304 D HA -0.048 nan 4.640 nan 0.000 0.215 304 D C -0.222 176.078 176.300 0.001 0.000 1.016 304 D CA 1.769 55.774 54.000 0.009 0.000 0.870 304 D CB 0.167 40.971 40.800 0.006 0.000 0.917 304 D HN -0.546 7.794 8.370 0.010 0.037 0.524 305 I N 1.219 121.788 120.570 -0.002 0.000 2.329 305 I HA -0.140 nan 4.170 nan 0.000 0.295 305 I C -0.396 175.713 176.117 -0.014 0.000 1.109 305 I CA -0.110 61.185 61.300 -0.009 0.000 1.297 305 I CB -0.397 37.595 38.000 -0.012 0.000 1.433 305 I HN -0.901 7.246 8.210 0.001 0.064 0.509 306 V N 8.450 128.353 119.914 -0.018 0.000 2.506 306 V HA -0.139 nan 4.120 nan 0.000 0.296 306 V C -0.972 175.102 176.094 -0.034 0.000 1.004 306 V CA -1.649 60.634 62.300 -0.028 0.000 1.150 306 V CB -1.077 30.731 31.823 -0.026 0.000 0.911 306 V HN -0.027 8.154 8.190 -0.015 0.000 0.476 307 P HA 0.090 nan 4.420 nan 0.000 0.275 307 P C -0.374 176.897 177.300 -0.048 0.000 1.276 307 P CA -0.305 62.765 63.100 -0.050 0.000 0.782 307 P CB 0.269 31.931 31.700 -0.063 0.000 0.851 308 T N 3.914 118.447 114.554 -0.036 0.000 2.904 308 T HA -0.141 nan 4.350 nan 0.000 0.267 308 T C -0.269 174.417 174.700 -0.023 0.000 1.059 308 T CA 2.561 64.645 62.100 -0.026 0.000 1.137 308 T CB 0.242 69.100 68.868 -0.016 0.000 0.879 308 T HN 0.440 8.970 8.240 -0.033 -0.310 0.467 309 D N -2.190 118.191 120.400 -0.030 0.000 2.736 309 D HA 0.176 nan 4.640 nan 0.000 0.223 309 D C -0.073 176.186 176.300 -0.068 0.000 1.231 309 D CA -1.515 52.473 54.000 -0.020 0.000 0.818 309 D CB 2.651 43.462 40.800 0.019 0.000 1.587 309 D HN -0.723 7.622 8.370 -0.042 0.000 0.463 310 I N -1.505 118.997 120.570 -0.114 0.000 3.010 310 I HA -0.188 nan 4.170 nan 0.000 0.271 310 I C -0.598 175.199 176.117 -0.533 0.000 1.293 310 I CA 2.078 63.203 61.300 -0.293 0.000 1.452 310 I CB 0.021 37.826 38.000 -0.324 0.000 1.082 310 I HN 0.419 8.593 8.210 -0.061 0.000 0.484 311 H N -2.732 116.328 119.070 -0.016 0.000 2.575 311 H HA 0.250 nan 4.556 nan 0.000 0.256 311 H C -0.807 174.498 175.328 -0.039 0.000 1.162 311 H CA -1.775 54.267 56.048 -0.011 0.000 0.969 311 H CB -1.244 28.572 29.762 0.090 0.000 1.796 311 H HN -0.546 7.648 8.280 -0.027 0.069 0.607 312 Q N 2.197 121.984 119.800 -0.021 0.000 2.289 312 Q HA -0.097 nan 4.340 nan 0.000 0.273 312 Q C -1.321 174.662 176.000 -0.028 0.000 1.029 312 Q CA 0.340 56.138 55.803 -0.008 0.000 0.896 312 Q CB 0.963 29.684 28.738 -0.029 0.000 1.182 312 Q HN 0.046 8.121 8.270 -0.090 0.141 0.385 313 R N 3.549 124.054 120.500 0.008 0.000 2.543 313 R HA 0.427 nan 4.340 nan 0.000 0.268 313 R C -1.599 174.705 176.300 0.007 0.000 1.067 313 R CA -0.610 55.499 56.100 0.016 0.000 1.142 313 R CB 1.435 31.765 30.300 0.048 0.000 1.110 313 R HN 0.186 8.471 8.270 0.025 0.000 0.549 314 A N -0.253 122.574 122.820 0.012 0.000 2.511 314 A HA 0.290 nan 4.320 nan 0.000 0.292 314 A C -2.979 174.606 177.584 0.002 0.000 1.045 314 A CA -1.262 50.775 52.037 -0.000 0.000 0.870 314 A CB 1.378 20.369 19.000 -0.015 0.000 1.361 314 A HN -0.270 7.896 8.150 0.027 0.000 0.396 315 P HA 0.313 nan 4.420 nan 0.000 0.271 315 P C -1.670 175.594 177.300 -0.061 0.000 1.233 315 P CA -0.354 62.725 63.100 -0.035 0.000 0.789 315 P CB 0.967 32.620 31.700 -0.078 0.000 0.951 316 I N -0.356 120.162 120.570 -0.086 0.000 2.680 316 I HA 0.223 nan 4.170 nan 0.000 0.291 316 I C -2.295 173.699 176.117 -0.205 0.000 1.244 316 I CA -0.675 60.557 61.300 -0.113 0.000 1.042 316 I CB 3.945 41.919 38.000 -0.043 0.000 1.277 316 I HN 0.492 8.649 8.210 -0.089 0.000 0.423 317 I N 7.475 127.920 120.570 -0.208 0.000 2.439 317 I HA 0.720 nan 4.170 nan 0.000 0.285 317 I C -2.106 173.927 176.117 -0.140 0.000 1.021 317 I CA -1.048 60.112 61.300 -0.233 0.000 1.091 317 I CB 1.696 39.525 38.000 -0.286 0.000 1.242 317 I HN 0.172 8.274 8.210 -0.180 0.000 0.439 318 L N 3.993 125.176 121.223 -0.067 0.000 2.250 318 L HA 0.887 nan 4.340 nan 0.000 0.252 318 L C -1.368 175.556 176.870 0.089 0.000 1.054 318 L CA -1.976 52.880 54.840 0.027 0.000 0.856 318 L CB 2.862 44.977 42.059 0.094 0.000 1.443 318 L HN 0.771 8.946 8.230 -0.090 0.000 0.427 319 G N -4.550 104.309 108.800 0.099 0.000 2.315 319 G HA2 -0.147 nan 3.960 nan 0.000 0.296 319 G HA3 -0.147 nan 3.960 nan 0.000 0.296 319 G C -1.789 173.160 174.900 0.082 0.000 1.289 319 G CA -0.323 44.849 45.100 0.119 0.000 0.996 319 G HN -0.119 8.217 8.290 0.077 0.000 0.487 320 S N 1.287 117.041 115.700 0.090 0.000 2.573 320 S HA 0.256 nan 4.470 nan 0.000 0.277 320 S C 0.403 175.040 174.600 0.061 0.000 1.346 320 S CA -0.522 57.719 58.200 0.068 0.000 1.034 320 S CB 0.200 63.445 63.200 0.075 0.000 0.879 320 S HN -0.308 8.071 8.310 0.114 0.000 0.528 321 P HA -0.142 nan 4.420 nan 0.000 0.215 321 P C 1.384 178.708 177.300 0.039 0.000 1.157 321 P CA 2.682 65.801 63.100 0.032 0.000 0.863 321 P CB 0.377 32.092 31.700 0.024 0.000 0.787 322 E N -2.097 118.137 120.200 0.057 0.000 2.268 322 E HA -0.299 nan 4.350 nan 0.000 0.195 322 E C 2.449 179.111 176.600 0.103 0.000 0.995 322 E CA 3.003 59.446 56.400 0.072 0.000 0.836 322 E CB -0.388 29.360 29.700 0.079 0.000 0.763 322 E HN -0.434 7.961 8.360 0.058 0.000 0.491 323 D N 0.200 120.675 120.400 0.125 0.000 2.137 323 D HA -0.119 nan 4.640 nan 0.000 0.202 323 D C 2.276 178.585 176.300 0.014 0.000 0.970 323 D CA 3.385 57.491 54.000 0.176 0.000 0.837 323 D CB 0.086 41.036 40.800 0.249 0.000 0.981 323 D HN -0.578 7.819 8.370 0.110 0.039 0.475 324 V N 0.773 120.673 119.914 -0.023 0.000 2.219 324 V HA -0.484 nan 4.120 nan 0.000 0.248 324 V C 2.262 178.295 176.094 -0.100 0.000 1.053 324 V CA 4.744 66.982 62.300 -0.103 0.000 1.009 324 V CB -0.882 30.906 31.823 -0.059 0.000 0.636 324 V HN -0.408 7.795 8.190 0.023 0.000 0.445 325 T N 1.549 116.083 114.554 -0.034 0.000 2.624 325 T HA -0.517 nan 4.350 nan 0.000 0.266 325 T C 1.412 176.116 174.700 0.006 0.000 1.050 325 T CA 4.860 66.954 62.100 -0.011 0.000 1.163 325 T CB -0.614 68.263 68.868 0.015 0.000 0.861 325 T HN -0.214 8.019 8.240 -0.013 0.000 0.443 326 E N 0.598 120.830 120.200 0.053 0.000 2.160 326 E HA -0.342 nan 4.350 nan 0.000 0.195 326 E C 2.190 178.852 176.600 0.105 0.000 0.991 326 E CA 2.914 59.389 56.400 0.125 0.000 0.810 326 E CB -0.035 29.828 29.700 0.272 0.000 0.742 326 E HN -0.385 8.016 8.360 0.068 0.000 0.466 327 L N -0.513 120.655 121.223 -0.091 0.000 2.095 327 L HA -0.171 nan 4.340 nan 0.000 0.204 327 L C 1.372 178.238 176.870 -0.007 0.000 1.080 327 L CA 2.803 57.547 54.840 -0.160 0.000 0.759 327 L CB 0.088 41.802 42.059 -0.575 0.000 0.914 327 L HN -0.338 7.689 8.230 -0.184 0.092 0.439 328 L N -1.070 120.124 121.223 -0.047 0.000 2.127 328 L HA -0.567 nan 4.340 nan 0.000 0.211 328 L C 2.121 179.023 176.870 0.053 0.000 1.089 328 L CA 3.383 58.226 54.840 0.006 0.000 0.757 328 L CB -0.607 41.429 42.059 -0.038 0.000 0.899 328 L HN -0.146 7.954 8.230 -0.094 0.074 0.434 329 E N -0.960 119.252 120.200 0.020 0.000 2.058 329 E HA -0.403 nan 4.350 nan 0.000 0.194 329 E C 2.373 178.942 176.600 -0.051 0.000 0.997 329 E CA 3.238 59.635 56.400 -0.005 0.000 0.801 329 E CB -0.326 29.371 29.700 -0.005 0.000 0.746 329 E HN -0.201 8.158 8.360 0.014 0.009 0.450 330 I N -1.918 118.625 120.570 -0.045 0.000 2.226 330 I HA -0.408 nan 4.170 nan 0.000 0.245 330 I C 2.441 178.423 176.117 -0.225 0.000 1.100 330 I CA 3.098 64.287 61.300 -0.185 0.000 1.374 330 I CB -0.256 37.708 38.000 -0.061 0.000 1.057 330 I HN -0.831 7.389 8.210 0.017 0.000 0.413 331 Y N -0.593 119.631 120.300 -0.128 0.000 2.274 331 Y HA -0.407 nan 4.550 nan 0.000 0.290 331 Y C 2.446 178.299 175.900 -0.078 0.000 1.145 331 Y CA 3.802 61.849 58.100 -0.087 0.000 1.203 331 Y CB -0.420 37.992 38.460 -0.079 0.000 0.984 331 Y HN 0.002 8.330 8.280 0.211 0.079 0.533 332 Q N -2.425 117.382 119.800 0.012 0.000 2.451 332 Q HA -0.097 nan 4.340 nan 0.000 0.206 332 Q C 0.382 176.335 176.000 -0.077 0.000 0.947 332 Q CA 1.385 57.178 55.803 -0.017 0.000 0.937 332 Q CB 0.383 29.121 28.738 -0.001 0.000 1.025 332 Q HN -0.112 7.959 8.270 0.033 0.218 0.511 333 K N -3.272 117.019 120.400 -0.181 0.000 2.537 333 K HA 0.150 nan 4.320 nan 0.000 0.206 333 K C -0.297 176.191 176.600 -0.186 0.000 1.041 333 K CA 0.086 56.249 56.287 -0.207 0.000 1.090 333 K CB 0.206 32.546 32.500 -0.265 0.000 0.833 333 K HN -0.363 7.545 8.250 -0.247 0.194 0.493 334 H N -1.164 117.845 119.070 -0.102 0.000 3.233 334 H HA 0.117 nan 4.556 nan 0.000 0.232 334 H C -1.726 173.527 175.328 -0.126 0.000 1.322 334 H CA -0.458 55.518 56.048 -0.119 0.000 1.043 334 H CB -0.122 29.542 29.762 -0.164 0.000 2.572 334 H HN -0.342 7.876 8.280 -0.103 0.000 0.597 335 A N 0.000 122.821 122.820 0.001 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 335 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 335 A HN 0.000 8.152 8.150 0.003 0.000 0.486