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 1vel_1_A DATA FIRST_RESID 3 DATA SEQUENCE SFTIPGLSDK KASDVADLLQ KQLSTYNDLH LTLKHVHWNV VGPNFIGVHE DATA SEQUENCE MIDPQVELVR GYADEVAERI ATLGKSPKGT PGAIIKDRTW DDYSVERDTV DATA SEQUENCE QAHLAALDLV YNGVIEDTRK SIEKLEDLDL VSQDLLIAHA GELEKFQWFV DATA SEQUENCE RAHLESAGGQ LTH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.678 174.600 0.130 0.000 1.055 3 S CA 0.000 58.218 58.200 0.030 0.000 1.107 3 S CB 0.000 63.246 63.200 0.077 0.000 0.593 4 F N -0.891 119.061 119.950 0.003 0.000 2.678 4 F HA 0.889 5.416 4.527 0.000 0.000 0.308 4 F C -0.884 174.918 175.800 0.003 0.000 1.118 4 F CA -0.483 57.518 58.000 0.003 0.000 0.959 4 F CB 1.113 40.115 39.000 0.003 0.000 1.305 4 F HN 0.062 nan 8.300 nan 0.000 0.443 5 T N 1.679 116.375 114.554 0.237 0.000 2.711 5 T HA 0.539 4.889 4.350 -0.000 0.000 0.302 5 T C -1.114 173.697 174.700 0.185 0.000 1.373 5 T CA -0.837 61.327 62.100 0.107 0.000 1.000 5 T CB 1.244 70.104 68.868 -0.014 0.000 1.483 5 T HN 0.786 nan 8.240 nan 0.000 0.499 6 I N 3.170 123.808 120.570 0.114 0.000 2.741 6 I HA 0.141 4.311 4.170 -0.000 0.000 0.288 6 I C -1.969 174.187 176.117 0.066 0.000 1.192 6 I CA -1.159 60.195 61.300 0.090 0.000 1.426 6 I CB 0.502 38.536 38.000 0.056 0.000 1.367 6 I HN 0.453 nan 8.210 nan 0.000 0.563 7 P HA 0.035 nan 4.420 nan 0.000 0.260 7 P C 0.724 178.041 177.300 0.028 0.000 1.207 7 P CA 0.698 63.822 63.100 0.041 0.000 0.780 7 P CB 0.415 32.134 31.700 0.031 0.000 0.789 8 G N 2.454 111.268 108.800 0.024 0.000 2.336 8 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.194 8 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.194 8 G C -0.211 174.697 174.900 0.012 0.000 0.999 8 G CA -0.588 44.522 45.100 0.016 0.000 0.669 8 G HN 0.427 nan 8.290 nan 0.000 0.482 9 L N 2.522 123.754 121.223 0.015 0.000 2.325 9 L HA 0.625 4.965 4.340 -0.000 0.000 0.279 9 L C 1.284 178.157 176.870 0.006 0.000 1.054 9 L CA -0.402 54.443 54.840 0.007 0.000 0.804 9 L CB 1.750 43.812 42.059 0.005 0.000 1.200 9 L HN 0.406 nan 8.230 nan 0.000 0.436 10 S N -0.185 115.515 115.700 0.000 0.000 2.585 10 S HA 0.068 4.538 4.470 -0.000 0.000 0.273 10 S C 0.460 175.056 174.600 -0.007 0.000 1.339 10 S CA -0.610 57.589 58.200 -0.002 0.000 1.028 10 S CB 1.101 64.299 63.200 -0.004 0.000 0.906 10 S HN 0.648 nan 8.310 nan 0.000 0.528 11 D N 1.113 121.508 120.400 -0.008 0.000 2.158 11 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 11 D C 1.765 178.052 176.300 -0.022 0.000 0.995 11 D CA 1.581 55.571 54.000 -0.017 0.000 0.846 11 D CB -0.104 40.688 40.800 -0.014 0.000 0.941 11 D HN 0.615 nan 8.370 nan 0.000 0.456 12 K N 1.188 121.578 120.400 -0.016 0.000 2.001 12 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 12 K C 1.673 178.262 176.600 -0.018 0.000 1.048 12 K CA 1.276 57.553 56.287 -0.017 0.000 0.932 12 K CB -0.007 32.486 32.500 -0.013 0.000 0.715 12 K HN -0.061 nan 8.250 nan 0.000 0.437 13 K N 0.096 120.487 120.400 -0.015 0.000 2.044 13 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 13 K C 2.107 178.695 176.600 -0.020 0.000 1.049 13 K CA 1.440 57.717 56.287 -0.015 0.000 0.927 13 K CB -0.397 32.096 32.500 -0.012 0.000 0.713 13 K HN 0.263 nan 8.250 nan 0.000 0.443 14 A N 1.735 124.542 122.820 -0.022 0.000 1.859 14 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 14 A C 2.270 179.832 177.584 -0.036 0.000 1.209 14 A CA 2.901 54.920 52.037 -0.030 0.000 0.639 14 A CB -1.197 17.780 19.000 -0.039 0.000 0.835 14 A HN 0.485 nan 8.150 nan 0.000 0.450 15 S N -0.428 115.248 115.700 -0.039 0.000 2.400 15 S HA -0.211 4.259 4.470 -0.000 0.000 0.232 15 S C 1.455 176.037 174.600 -0.031 0.000 1.025 15 S CA 1.638 59.815 58.200 -0.039 0.000 0.993 15 S CB -0.574 62.603 63.200 -0.038 0.000 0.808 15 S HN 0.556 nan 8.310 nan 0.000 0.478 16 D N 1.141 121.525 120.400 -0.026 0.000 2.149 16 D HA 0.025 4.665 4.640 -0.000 0.000 0.201 16 D C 2.115 178.400 176.300 -0.025 0.000 0.972 16 D CA 0.959 54.945 54.000 -0.023 0.000 0.835 16 D CB -0.194 40.594 40.800 -0.020 0.000 0.966 16 D HN 0.361 nan 8.370 nan 0.000 0.476 17 V N 1.592 121.491 119.914 -0.025 0.000 2.307 17 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 17 V C 2.591 178.669 176.094 -0.026 0.000 1.045 17 V CA 1.645 63.930 62.300 -0.026 0.000 1.024 17 V CB -0.723 31.086 31.823 -0.024 0.000 0.651 17 V HN 0.140 nan 8.190 nan 0.000 0.449 18 A N -0.562 122.242 122.820 -0.027 0.000 1.978 18 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 18 A C 2.082 179.651 177.584 -0.024 0.000 1.170 18 A CA 2.056 54.077 52.037 -0.027 0.000 0.636 18 A CB -0.542 18.436 19.000 -0.038 0.000 0.810 18 A HN 0.564 nan 8.150 nan 0.000 0.448 19 D N -0.246 120.139 120.400 -0.025 0.000 2.103 19 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 19 D C 2.040 178.326 176.300 -0.024 0.000 0.978 19 D CA 0.985 54.972 54.000 -0.022 0.000 0.829 19 D CB -0.142 40.646 40.800 -0.020 0.000 0.981 19 D HN 0.430 nan 8.370 nan 0.000 0.464 20 L N 0.805 122.011 121.223 -0.029 0.000 1.990 20 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 20 L C 2.732 179.573 176.870 -0.048 0.000 1.072 20 L CA 0.969 55.786 54.840 -0.038 0.000 0.755 20 L CB -0.489 41.544 42.059 -0.042 0.000 0.889 20 L HN 0.075 nan 8.230 nan 0.000 0.432 21 L N -0.798 120.401 121.223 -0.041 0.000 1.990 21 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 21 L C 2.686 179.538 176.870 -0.031 0.000 1.072 21 L CA 1.467 56.285 54.840 -0.037 0.000 0.755 21 L CB -0.616 41.437 42.059 -0.011 0.000 0.889 21 L HN 0.342 nan 8.230 nan 0.000 0.432 22 Q N 0.830 120.621 119.800 -0.015 0.000 2.248 22 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 22 Q C 2.178 178.173 176.000 -0.009 0.000 0.984 22 Q CA 2.793 58.595 55.803 -0.003 0.000 0.875 22 Q CB -0.192 28.544 28.738 -0.002 0.000 0.910 22 Q HN 0.418 nan 8.270 nan 0.000 0.433 23 K N -0.141 120.244 120.400 -0.025 0.000 2.044 23 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 23 K C 1.937 178.496 176.600 -0.070 0.000 1.049 23 K CA 1.243 57.520 56.287 -0.018 0.000 0.945 23 K CB -0.891 31.601 32.500 -0.014 0.000 0.724 23 K HN 0.379 nan 8.250 nan 0.000 0.440 24 Q N -0.013 119.695 119.800 -0.153 0.000 2.181 24 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 24 Q C 1.973 177.708 176.000 -0.442 0.000 0.980 24 Q CA 1.681 57.263 55.803 -0.368 0.000 0.862 24 Q CB -0.420 28.104 28.738 -0.357 0.000 0.905 24 Q HN 0.524 nan 8.270 nan 0.000 0.429 25 L N -0.511 120.626 121.223 -0.144 0.000 1.994 25 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 25 L C 2.045 178.957 176.870 0.070 0.000 1.071 25 L CA 2.236 57.092 54.840 0.027 0.000 0.745 25 L CB -1.003 41.101 42.059 0.075 0.000 0.892 25 L HN 0.114 nan 8.230 nan 0.000 0.431 26 S N -0.968 114.765 115.700 0.055 0.000 2.399 26 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 26 S C 1.749 176.455 174.600 0.178 0.000 1.022 26 S CA 1.524 59.784 58.200 0.100 0.000 0.983 26 S CB -0.598 62.650 63.200 0.080 0.000 0.803 26 S HN 0.630 nan 8.310 nan 0.000 0.480 27 T N 1.068 115.694 114.554 0.121 0.000 2.708 27 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 27 T C 1.435 176.207 174.700 0.121 0.000 1.037 27 T CA 1.209 63.368 62.100 0.098 0.000 1.146 27 T CB -0.475 68.261 68.868 -0.220 0.000 0.865 27 T HN 0.536 nan 8.240 nan 0.000 0.435 28 Y N 1.581 121.928 120.300 0.078 0.000 2.181 28 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 28 Y C 2.855 178.830 175.900 0.124 0.000 1.146 28 Y CA 0.275 58.432 58.100 0.096 0.000 1.164 28 Y CB -0.172 38.373 38.460 0.141 0.000 0.982 28 Y HN 0.163 nan 8.280 nan 0.000 0.515 29 N N 0.494 119.353 118.700 0.264 0.000 2.120 29 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 29 N C 1.377 176.756 175.510 -0.218 0.000 1.024 29 N CA 1.781 54.839 53.050 0.012 0.000 0.852 29 N CB -0.573 37.960 38.487 0.076 0.000 1.003 29 N HN 0.436 nan 8.380 nan 0.000 0.424 30 D N 0.663 121.079 120.400 0.027 0.000 2.117 30 D HA -0.051 4.589 4.640 -0.000 0.000 0.198 30 D C 2.220 178.539 176.300 0.032 0.000 0.982 30 D CA 0.407 54.450 54.000 0.072 0.000 0.828 30 D CB 0.021 41.039 40.800 0.363 0.000 0.967 30 D HN 0.097 nan 8.370 nan 0.000 0.464 31 L N 0.063 121.327 121.223 0.068 0.000 1.971 31 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 31 L C 2.447 179.318 176.870 0.003 0.000 1.072 31 L CA 2.313 57.172 54.840 0.033 0.000 0.758 31 L CB -0.730 41.357 42.059 0.047 0.000 0.889 31 L HN 0.430 nan 8.230 nan 0.000 0.433 32 H N -1.579 117.494 119.070 0.004 0.000 2.491 32 H HA -0.112 4.444 4.556 0.000 0.000 0.290 32 H C 1.984 177.277 175.328 -0.059 0.000 1.050 32 H CA 1.165 57.178 56.048 -0.057 0.000 1.309 32 H CB -0.503 29.214 29.762 -0.074 0.000 1.392 32 H HN 0.295 nan 8.280 nan 0.000 0.554 33 L N 0.180 121.201 121.223 -0.337 0.000 2.044 33 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 33 L C 2.428 179.242 176.870 -0.093 0.000 1.075 33 L CA 1.700 56.442 54.840 -0.164 0.000 0.747 33 L CB -0.463 41.492 42.059 -0.173 0.000 0.903 33 L HN 0.385 nan 8.230 nan 0.000 0.435 34 T N 0.193 114.690 114.554 -0.095 0.000 2.708 34 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 34 T C 1.944 176.538 174.700 -0.177 0.000 1.037 34 T CA 1.248 63.273 62.100 -0.124 0.000 1.146 34 T CB -0.282 68.521 68.868 -0.108 0.000 0.865 34 T HN 0.159 nan 8.240 nan 0.000 0.435 35 L N 0.481 121.625 121.223 -0.132 0.000 1.989 35 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 35 L C 2.860 179.570 176.870 -0.267 0.000 1.071 35 L CA 1.233 55.989 54.840 -0.141 0.000 0.749 35 L CB -0.466 41.538 42.059 -0.091 0.000 0.890 35 L HN 0.087 nan 8.230 nan 0.000 0.431 36 K N -0.708 119.486 120.400 -0.345 0.000 2.209 36 K HA -0.226 4.094 4.320 -0.000 0.000 0.204 36 K C 1.962 177.812 176.600 -1.249 0.000 1.048 36 K CA 1.282 57.157 56.287 -0.686 0.000 0.940 36 K CB -0.352 31.847 32.500 -0.501 0.000 0.729 36 K HN 0.381 nan 8.250 nan 0.000 0.451 37 H N 0.585 119.168 119.070 -0.812 0.000 2.270 37 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 37 H C 1.854 176.982 175.328 -0.334 0.000 1.077 37 H CA 2.336 58.066 56.048 -0.529 0.000 1.294 37 H CB -0.317 29.369 29.762 -0.127 0.000 1.371 37 H HN -0.038 nan 8.280 nan 0.000 0.491 38 V N 0.311 120.024 119.914 -0.336 0.000 2.759 38 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 38 V C 2.279 178.158 176.094 -0.357 0.000 1.080 38 V CA 2.483 64.522 62.300 -0.435 0.000 1.101 38 V CB -0.898 30.731 31.823 -0.324 0.000 0.698 38 V HN 0.671 nan 8.190 nan 0.000 0.477 39 H N -0.241 118.556 119.070 -0.456 0.000 2.353 39 H HA -0.192 4.364 4.556 0.000 0.000 0.298 39 H C 1.887 177.215 175.328 0.001 0.000 1.103 39 H CA 2.970 58.823 56.048 -0.325 0.000 1.293 39 H CB -0.276 29.151 29.762 -0.559 0.000 1.372 39 H HN 0.646 nan 8.280 nan 0.000 0.501 40 W N -0.186 121.123 121.300 0.014 0.000 2.523 40 W HA 0.117 4.777 4.660 -0.000 0.000 0.278 40 W C 0.985 177.465 176.519 -0.065 0.000 1.236 40 W CA 0.318 57.654 57.345 -0.014 0.000 1.306 40 W CB -0.827 28.645 29.460 0.020 0.000 1.101 40 W HN 0.299 nan 8.180 nan 0.000 0.577 41 N N 0.057 118.771 118.700 0.024 0.000 2.322 41 N HA 0.106 4.846 4.740 -0.000 0.000 0.216 41 N C -0.356 175.128 175.510 -0.043 0.000 1.144 41 N CA -0.041 52.995 53.050 -0.023 0.000 0.830 41 N CB 0.452 38.902 38.487 -0.062 0.000 1.034 41 N HN -0.292 nan 8.380 nan 0.000 0.484 42 V N 1.356 121.266 119.914 -0.006 0.000 2.472 42 V HA 0.487 4.607 4.120 -0.000 0.000 0.290 42 V C 0.193 176.427 176.094 0.234 0.000 1.037 42 V CA -0.754 61.612 62.300 0.110 0.000 0.908 42 V CB 1.418 33.282 31.823 0.069 0.000 0.985 42 V HN -0.014 nan 8.190 nan 0.000 0.454 43 V N 1.830 121.851 119.914 0.179 0.000 3.160 43 V HA 1.157 5.277 4.120 -0.000 0.000 0.310 43 V C -0.118 176.036 176.094 0.100 0.000 1.181 43 V CA 0.096 62.439 62.300 0.072 0.000 1.047 43 V CB 1.596 33.409 31.823 -0.016 0.000 1.068 43 V HN 1.740 nan 8.190 nan 0.000 0.441 44 G N 1.871 110.702 108.800 0.052 0.000 2.354 44 G HA2 0.185 4.145 3.960 -0.000 0.000 0.582 44 G HA3 0.185 4.145 3.960 -0.000 0.000 0.582 44 G C -2.597 172.350 174.900 0.079 0.000 1.316 44 G CA 0.001 45.138 45.100 0.062 0.000 0.995 44 G HN 0.724 nan 8.290 nan 0.000 0.573 45 P HA 0.030 nan 4.420 nan 0.000 0.220 45 P C 1.022 178.371 177.300 0.082 0.000 1.148 45 P CA 1.556 64.691 63.100 0.059 0.000 0.803 45 P CB 0.038 31.761 31.700 0.038 0.000 0.782 46 N N -1.183 117.574 118.700 0.094 0.000 2.389 46 N HA 0.013 4.753 4.740 -0.000 0.000 0.260 46 N C 0.855 176.425 175.510 0.099 0.000 1.191 46 N CA -0.583 52.518 53.050 0.084 0.000 0.885 46 N CB -1.057 37.471 38.487 0.067 0.000 1.162 46 N HN 0.050 nan 8.380 nan 0.000 0.512 47 F N 1.632 121.577 119.950 -0.008 0.000 2.011 47 F HA -0.203 4.324 4.527 0.000 0.000 0.296 47 F C 1.895 177.698 175.800 0.005 0.000 1.144 47 F CA 1.327 59.312 58.000 -0.024 0.000 1.185 47 F CB -0.402 38.560 39.000 -0.062 0.000 0.961 47 F HN 0.063 nan 8.300 nan 0.000 0.485 48 I N 1.264 121.682 120.570 -0.253 0.000 2.145 48 I HA -0.224 3.946 4.170 -0.000 0.000 0.244 48 I C 2.589 178.590 176.117 -0.194 0.000 1.075 48 I CA 1.998 63.109 61.300 -0.315 0.000 1.332 48 I CB -1.449 36.543 38.000 -0.015 0.000 1.033 48 I HN 0.352 nan 8.210 nan 0.000 0.410 49 G N -0.652 108.089 108.800 -0.099 0.000 2.480 49 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 49 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 49 G C 1.652 176.493 174.900 -0.099 0.000 1.200 49 G CA 1.342 46.401 45.100 -0.068 0.000 0.782 49 G HN 0.369 nan 8.290 nan 0.000 0.554 50 V N 0.600 120.436 119.914 -0.129 0.000 2.515 50 V HA -0.136 3.984 4.120 -0.000 0.000 0.250 50 V C 2.353 178.356 176.094 -0.151 0.000 1.058 50 V CA 2.135 64.329 62.300 -0.177 0.000 1.064 50 V CB -0.670 31.024 31.823 -0.216 0.000 0.675 50 V HN 0.588 nan 8.190 nan 0.000 0.461 51 H N 1.100 119.944 119.070 -0.377 0.000 2.293 51 H HA -0.194 4.362 4.556 0.000 0.000 0.300 51 H C 2.258 177.508 175.328 -0.130 0.000 1.082 51 H CA 2.378 58.155 56.048 -0.451 0.000 1.308 51 H CB -0.044 29.097 29.762 -1.036 0.000 1.375 51 H HN 0.381 nan 8.280 nan 0.000 0.495 52 E N -0.247 119.840 120.200 -0.187 0.000 2.153 52 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 52 E C 2.447 178.996 176.600 -0.085 0.000 0.988 52 E CA 1.186 57.507 56.400 -0.132 0.000 0.811 52 E CB -0.224 29.437 29.700 -0.064 0.000 0.746 52 E HN 0.556 nan 8.360 nan 0.000 0.466 53 M N -0.374 119.192 119.600 -0.056 0.000 2.086 53 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 53 M C 1.564 177.921 176.300 0.095 0.000 1.067 53 M CA 1.389 56.704 55.300 0.025 0.000 1.116 53 M CB -0.047 32.552 32.600 -0.002 0.000 1.348 53 M HN 0.151 nan 8.290 nan 0.000 0.407 54 I N 1.195 121.796 120.570 0.053 0.000 2.208 54 I HA -0.343 3.828 4.170 -0.000 0.000 0.245 54 I C 1.883 177.906 176.117 -0.156 0.000 1.097 54 I CA 1.597 62.911 61.300 0.022 0.000 1.363 54 I CB -0.859 37.143 38.000 0.003 0.000 1.051 54 I HN 0.308 nan 8.210 nan 0.000 0.413 55 D N 0.225 120.484 120.400 -0.236 0.000 2.154 55 D HA -0.191 4.449 4.640 -0.000 0.000 0.190 55 D C -0.186 175.978 176.300 -0.227 0.000 1.003 55 D CA 1.897 55.712 54.000 -0.308 0.000 0.849 55 D CB -1.758 38.866 40.800 -0.294 0.000 0.942 55 D HN 0.226 nan 8.370 nan 0.000 0.446 56 P HA -0.110 nan 4.420 nan 0.000 0.216 56 P C 1.513 178.684 177.300 -0.215 0.000 1.150 56 P CA 1.306 64.322 63.100 -0.140 0.000 0.837 56 P CB 0.078 31.748 31.700 -0.049 0.000 0.786 57 Q N -0.653 118.971 119.800 -0.295 0.000 2.096 57 Q HA -0.063 4.277 4.340 -0.000 0.000 0.197 57 Q C 2.121 177.890 176.000 -0.385 0.000 0.964 57 Q CA 1.087 56.607 55.803 -0.472 0.000 0.838 57 Q CB -0.779 27.314 28.738 -1.076 0.000 0.906 57 Q HN 0.094 nan 8.270 nan 0.000 0.444 58 V N 1.196 120.917 119.914 -0.322 0.000 2.252 58 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 58 V C 2.261 178.185 176.094 -0.284 0.000 1.056 58 V CA 2.243 64.392 62.300 -0.251 0.000 1.022 58 V CB -0.512 31.162 31.823 -0.248 0.000 0.641 58 V HN 0.308 nan 8.190 nan 0.000 0.445 59 E N -0.339 119.691 120.200 -0.284 0.000 2.118 59 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 59 E C 1.836 178.215 176.600 -0.369 0.000 0.992 59 E CA 1.098 57.325 56.400 -0.288 0.000 0.804 59 E CB -0.358 29.205 29.700 -0.228 0.000 0.741 59 E HN 0.427 nan 8.360 nan 0.000 0.458 60 L N -0.274 120.702 121.223 -0.412 0.000 1.988 60 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 60 L C 2.433 178.737 176.870 -0.944 0.000 1.071 60 L CA 1.946 56.420 54.840 -0.610 0.000 0.744 60 L CB -1.048 40.718 42.059 -0.489 0.000 0.893 60 L HN 0.203 nan 8.230 nan 0.000 0.433 61 V N -0.274 119.249 119.914 -0.652 0.000 2.626 61 V HA -0.233 3.887 4.120 -0.000 0.000 0.252 61 V C 2.697 178.539 176.094 -0.420 0.000 1.067 61 V CA 1.925 63.918 62.300 -0.512 0.000 1.081 61 V CB -0.652 31.057 31.823 -0.190 0.000 0.686 61 V HN 0.662 nan 8.190 nan 0.000 0.468 62 R N -0.002 120.247 120.500 -0.418 0.000 2.152 62 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 62 R C 2.107 178.182 176.300 -0.375 0.000 1.117 62 R CA 1.590 57.392 56.100 -0.497 0.000 0.981 62 R CB -0.642 29.334 30.300 -0.539 0.000 0.870 62 R HN 0.624 nan 8.270 nan 0.000 0.451 63 G N -1.154 107.389 108.800 -0.429 0.000 2.539 63 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 63 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 63 G C 0.692 175.441 174.900 -0.253 0.000 1.141 63 G CA -0.063 44.835 45.100 -0.336 0.000 0.806 63 G HN 0.236 nan 8.290 nan 0.000 0.533 64 Y N 1.638 121.717 120.300 -0.369 0.000 2.181 64 Y HA 0.030 4.580 4.550 -0.000 0.000 0.288 64 Y C 3.074 178.919 175.900 -0.092 0.000 1.146 64 Y CA 0.198 58.025 58.100 -0.456 0.000 1.164 64 Y CB -0.872 36.889 38.460 -1.165 0.000 0.982 64 Y HN 0.248 nan 8.280 nan 0.000 0.515 65 A N -0.009 122.883 122.820 0.119 0.000 1.892 65 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 65 A C 2.214 179.907 177.584 0.181 0.000 1.188 65 A CA 2.065 54.269 52.037 0.278 0.000 0.631 65 A CB -0.938 18.208 19.000 0.243 0.000 0.822 65 A HN 0.480 nan 8.150 nan 0.000 0.447 66 D N -0.918 119.533 120.400 0.086 0.000 2.218 66 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 66 D C 1.818 178.172 176.300 0.090 0.000 0.976 66 D CA 1.373 55.410 54.000 0.062 0.000 0.853 66 D CB -0.041 40.762 40.800 0.005 0.000 0.939 66 D HN 0.683 nan 8.370 nan 0.000 0.481 67 E N -0.520 119.759 120.200 0.131 0.000 2.033 67 E HA -0.091 4.259 4.350 -0.000 0.000 0.189 67 E C 2.331 179.035 176.600 0.173 0.000 0.979 67 E CA 0.444 56.943 56.400 0.164 0.000 0.802 67 E CB 0.321 30.175 29.700 0.257 0.000 0.763 67 E HN 0.039 nan 8.360 nan 0.000 0.449 68 V N 1.171 121.228 119.914 0.237 0.000 2.261 68 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 68 V C 2.342 178.514 176.094 0.129 0.000 1.047 68 V CA 1.883 64.303 62.300 0.200 0.000 1.015 68 V CB -0.732 31.264 31.823 0.289 0.000 0.642 68 V HN 0.394 nan 8.190 nan 0.000 0.446 69 A N -0.577 122.322 122.820 0.132 0.000 1.883 69 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 69 A C 2.195 179.825 177.584 0.075 0.000 1.186 69 A CA 2.229 54.322 52.037 0.093 0.000 0.624 69 A CB -0.581 18.474 19.000 0.092 0.000 0.822 69 A HN 0.602 nan 8.150 nan 0.000 0.444 70 E N -1.218 119.030 120.200 0.080 0.000 2.204 70 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 70 E C 2.194 178.835 176.600 0.068 0.000 0.989 70 E CA 0.971 57.413 56.400 0.069 0.000 0.824 70 E CB 0.014 29.754 29.700 0.066 0.000 0.756 70 E HN 0.472 nan 8.360 nan 0.000 0.477 71 R N 0.770 121.311 120.500 0.069 0.000 2.062 71 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 71 R C 1.910 178.236 176.300 0.043 0.000 1.128 71 R CA 1.296 57.430 56.100 0.056 0.000 0.960 71 R CB -0.558 29.774 30.300 0.052 0.000 0.855 71 R HN 0.176 nan 8.270 nan 0.000 0.432 72 I N 0.595 121.189 120.570 0.039 0.000 2.151 72 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 72 I C 2.298 178.422 176.117 0.012 0.000 1.080 72 I CA 1.603 62.914 61.300 0.018 0.000 1.339 72 I CB -0.520 37.492 38.000 0.020 0.000 1.039 72 I HN 0.333 nan 8.210 nan 0.000 0.409 73 A N 0.176 123.017 122.820 0.036 0.000 1.908 73 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 73 A C 2.330 179.967 177.584 0.088 0.000 1.181 73 A CA 2.506 54.574 52.037 0.052 0.000 0.627 73 A CB -1.145 17.899 19.000 0.075 0.000 0.818 73 A HN 0.416 nan 8.150 nan 0.000 0.445 74 T N 0.205 114.818 114.554 0.099 0.000 2.929 74 T HA -0.013 4.337 4.350 -0.000 0.000 0.271 74 T C 1.515 176.290 174.700 0.124 0.000 1.085 74 T CA 1.169 63.356 62.100 0.145 0.000 1.125 74 T CB -0.284 68.643 68.868 0.099 0.000 0.874 74 T HN 0.373 nan 8.240 nan 0.000 0.494 75 L N -0.263 120.976 121.223 0.025 0.000 2.492 75 L HA 0.242 4.582 4.340 -0.000 0.000 0.223 75 L C 2.177 178.939 176.870 -0.180 0.000 1.132 75 L CA 0.663 55.482 54.840 -0.036 0.000 0.850 75 L CB -0.100 41.938 42.059 -0.036 0.000 0.966 75 L HN 0.509 nan 8.230 nan 0.000 0.454 76 G N -1.193 107.424 108.800 -0.306 0.000 2.391 76 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.204 76 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.204 76 G C 0.317 174.994 174.900 -0.372 0.000 1.012 76 G CA -0.506 44.187 45.100 -0.678 0.000 0.651 76 G HN 0.051 nan 8.290 nan 0.000 0.494 77 K N 1.103 121.387 120.400 -0.194 0.000 2.118 77 K HA 0.650 4.970 4.320 -0.000 0.000 0.240 77 K C 0.292 176.854 176.600 -0.063 0.000 1.035 77 K CA 0.110 56.330 56.287 -0.113 0.000 0.899 77 K CB 0.929 33.384 32.500 -0.076 0.000 1.085 77 K HN 0.429 nan 8.250 nan 0.000 0.498 78 S N 0.939 116.617 115.700 -0.035 0.000 2.437 78 S HA 0.478 4.948 4.470 -0.000 0.000 0.305 78 S C -2.563 172.039 174.600 0.004 0.000 1.109 78 S CA -1.483 56.713 58.200 -0.007 0.000 1.099 78 S CB 0.797 63.996 63.200 -0.002 0.000 1.004 78 S HN 0.152 nan 8.310 nan 0.000 0.475 79 P HA 0.431 nan 4.420 nan 0.000 0.279 79 P C -1.317 175.999 177.300 0.028 0.000 1.239 79 P CA -0.586 62.531 63.100 0.027 0.000 0.789 79 P CB 0.498 32.223 31.700 0.042 0.000 0.933 80 K N 1.289 121.705 120.400 0.028 0.000 2.293 80 K HA 0.585 4.905 4.320 -0.000 0.000 0.267 80 K C 0.991 177.614 176.600 0.039 0.000 1.010 80 K CA -0.205 56.098 56.287 0.027 0.000 0.875 80 K CB 0.870 33.380 32.500 0.016 0.000 1.106 80 K HN 0.558 nan 8.250 nan 0.000 0.450 81 G N 1.414 110.239 108.800 0.042 0.000 3.342 81 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.252 81 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.252 81 G C 0.055 174.985 174.900 0.049 0.000 1.011 81 G CA -0.321 44.813 45.100 0.056 0.000 0.869 81 G HN 0.607 nan 8.290 nan 0.000 0.514 82 T N -0.685 113.889 114.554 0.034 0.000 2.856 82 T HA 0.286 4.636 4.350 -0.000 0.000 0.306 82 T C -1.420 173.292 174.700 0.019 0.000 1.062 82 T CA -0.992 61.124 62.100 0.027 0.000 1.083 82 T CB 1.851 70.730 68.868 0.018 0.000 0.984 82 T HN -0.187 nan 8.240 nan 0.000 0.542 83 P HA -0.001 nan 4.420 nan 0.000 0.216 83 P C 1.861 179.154 177.300 -0.012 0.000 1.150 83 P CA 1.186 64.288 63.100 0.003 0.000 0.837 83 P CB -0.391 31.314 31.700 0.008 0.000 0.786 84 G N 0.174 108.969 108.800 -0.009 0.000 2.418 84 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 84 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 84 G C 1.666 176.551 174.900 -0.024 0.000 1.158 84 G CA 0.947 46.037 45.100 -0.018 0.000 0.771 84 G HN 0.313 nan 8.290 nan 0.000 0.545 85 A N 0.976 123.789 122.820 -0.012 0.000 1.908 85 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 85 A C 2.374 179.946 177.584 -0.020 0.000 1.181 85 A CA 1.506 53.537 52.037 -0.011 0.000 0.627 85 A CB -0.424 18.579 19.000 0.005 0.000 0.818 85 A HN 0.619 nan 8.150 nan 0.000 0.445 86 I N -1.604 118.954 120.570 -0.020 0.000 2.614 86 I HA -0.143 4.027 4.170 -0.000 0.000 0.258 86 I C 1.857 177.914 176.117 -0.100 0.000 1.189 86 I CA 1.389 62.669 61.300 -0.032 0.000 1.462 86 I CB -0.083 37.907 38.000 -0.016 0.000 1.092 86 I HN 0.326 nan 8.210 nan 0.000 0.442 87 I N 0.908 121.417 120.570 -0.101 0.000 2.716 87 I HA -0.143 4.027 4.170 -0.000 0.000 0.259 87 I C 2.313 178.349 176.117 -0.135 0.000 1.172 87 I CA 0.511 61.723 61.300 -0.146 0.000 1.478 87 I CB -0.281 37.654 38.000 -0.107 0.000 1.104 87 I HN 0.205 nan 8.210 nan 0.000 0.439 88 K N 0.565 120.913 120.400 -0.087 0.000 2.418 88 K HA -0.101 4.219 4.320 -0.000 0.000 0.195 88 K C 0.675 177.238 176.600 -0.061 0.000 1.035 88 K CA 0.977 57.224 56.287 -0.066 0.000 1.003 88 K CB 0.200 32.676 32.500 -0.040 0.000 0.793 88 K HN 0.276 nan 8.250 nan 0.000 0.494 89 D N 0.233 120.591 120.400 -0.069 0.000 2.417 89 D HA 0.012 4.652 4.640 -0.000 0.000 0.207 89 D C 0.148 176.418 176.300 -0.051 0.000 1.075 89 D CA -0.043 53.939 54.000 -0.031 0.000 0.851 89 D CB 0.449 41.255 40.800 0.010 0.000 0.976 89 D HN 0.043 nan 8.370 nan 0.000 0.505 90 R N 1.243 121.595 120.500 -0.247 0.000 2.504 90 R HA 0.005 4.345 4.340 -0.000 0.000 0.291 90 R C 1.048 177.175 176.300 -0.288 0.000 0.974 90 R CA 0.681 56.385 56.100 -0.659 0.000 1.077 90 R CB 0.368 30.176 30.300 -0.819 0.000 0.926 90 R HN 0.025 nan 8.270 nan 0.000 0.407 91 T N 0.319 114.928 114.554 0.091 0.000 3.132 91 T HA 0.175 4.525 4.350 -0.000 0.000 0.274 91 T C -0.240 174.703 174.700 0.404 0.000 1.011 91 T CA -0.714 61.557 62.100 0.285 0.000 0.899 91 T CB -0.085 68.982 68.868 0.331 0.000 1.089 91 T HN 0.706 nan 8.240 nan 0.000 0.543 92 W N -0.008 121.294 121.300 0.002 0.000 3.098 92 W HA 0.826 5.486 4.660 -0.000 0.000 0.367 92 W C -1.752 174.776 176.519 0.015 0.000 1.163 92 W CA -1.174 56.178 57.345 0.012 0.000 1.113 92 W CB 0.453 29.925 29.460 0.021 0.000 1.501 92 W HN -0.185 nan 8.180 nan 0.000 0.598 93 D N 0.697 121.146 120.400 0.082 0.000 2.326 93 D HA 0.102 4.742 4.640 -0.000 0.000 0.251 93 D C -0.832 175.461 176.300 -0.012 0.000 1.023 93 D CA -0.322 53.647 54.000 -0.052 0.000 0.966 93 D CB 1.018 41.829 40.800 0.018 0.000 1.156 93 D HN 0.330 nan 8.370 nan 0.000 0.494 94 D N 1.019 121.383 120.400 -0.061 0.000 2.450 94 D HA -0.108 4.532 4.640 -0.000 0.000 0.247 94 D C -0.583 175.780 176.300 0.105 0.000 1.162 94 D CA 0.004 54.005 54.000 0.001 0.000 0.879 94 D CB 0.297 41.074 40.800 -0.039 0.000 1.163 94 D HN 0.314 nan 8.370 nan 0.000 0.472 95 Y N 3.414 123.740 120.300 0.044 0.000 2.865 95 Y HA -0.162 4.388 4.550 0.000 0.000 0.338 95 Y C 1.277 177.199 175.900 0.037 0.000 1.269 95 Y CA 0.620 58.762 58.100 0.070 0.000 1.585 95 Y CB 0.426 38.930 38.460 0.073 0.000 1.224 95 Y HN 0.279 nan 8.280 nan 0.000 0.554 96 S N 3.388 118.910 115.700 -0.297 0.000 2.388 96 S HA -0.014 4.456 4.470 -0.000 0.000 0.223 96 S C 0.318 174.790 174.600 -0.213 0.000 1.034 96 S CA 0.418 58.495 58.200 -0.205 0.000 0.963 96 S CB -0.139 62.963 63.200 -0.164 0.000 0.827 96 S HN 0.460 nan 8.310 nan 0.000 0.481 97 V N 4.012 123.636 119.914 -0.484 0.000 2.584 97 V HA 0.028 4.148 4.120 -0.000 0.000 0.303 97 V C 0.730 176.938 176.094 0.190 0.000 1.035 97 V CA 0.215 62.358 62.300 -0.261 0.000 1.172 97 V CB -0.105 31.410 31.823 -0.514 0.000 0.896 97 V HN 0.283 nan 8.190 nan 0.000 0.486 98 E N 3.668 123.978 120.200 0.184 0.000 3.341 98 E HA 0.300 4.650 4.350 -0.000 0.000 0.310 98 E C 0.460 177.246 176.600 0.311 0.000 0.616 98 E CA -1.018 55.565 56.400 0.306 0.000 2.067 98 E CB 0.289 30.100 29.700 0.185 0.000 2.001 98 E HN 0.604 nan 8.360 nan 0.000 0.503 99 R N 1.468 122.098 120.500 0.216 0.000 2.458 99 R HA 0.022 4.362 4.340 -0.000 0.000 0.303 99 R C -0.441 175.968 176.300 0.182 0.000 1.013 99 R CA 0.716 56.942 56.100 0.209 0.000 1.026 99 R CB 0.161 30.527 30.300 0.110 0.000 0.948 99 R HN 0.309 nan 8.270 nan 0.000 0.417 100 D N 1.395 121.954 120.400 0.265 0.000 2.768 100 D HA 0.132 4.772 4.640 -0.000 0.000 0.327 100 D C -0.733 175.673 176.300 0.177 0.000 1.302 100 D CA -0.209 53.857 54.000 0.110 0.000 0.897 100 D CB 1.648 42.390 40.800 -0.096 0.000 1.420 100 D HN 0.612 nan 8.370 nan 0.000 0.494 101 T N -1.580 113.032 114.554 0.097 0.000 2.726 101 T HA 0.238 4.588 4.350 -0.000 0.000 0.294 101 T C 1.732 176.540 174.700 0.179 0.000 1.013 101 T CA -0.395 61.773 62.100 0.114 0.000 0.996 101 T CB 0.500 69.403 68.868 0.057 0.000 1.016 101 T HN 0.101 nan 8.240 nan 0.000 0.529 102 V N 1.585 121.583 119.914 0.140 0.000 2.261 102 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 102 V C 3.067 179.211 176.094 0.084 0.000 1.047 102 V CA 1.701 64.071 62.300 0.117 0.000 1.015 102 V CB -0.927 30.934 31.823 0.063 0.000 0.642 102 V HN 0.791 nan 8.190 nan 0.000 0.446 103 Q N 0.191 120.024 119.800 0.055 0.000 2.096 103 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 103 Q C 2.420 178.425 176.000 0.008 0.000 0.982 103 Q CA 2.075 57.896 55.803 0.029 0.000 0.850 103 Q CB -1.016 27.737 28.738 0.026 0.000 0.901 103 Q HN 0.645 nan 8.270 nan 0.000 0.422 104 A N 1.751 124.571 122.820 -0.000 0.000 1.849 104 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 104 A C 2.005 179.544 177.584 -0.074 0.000 1.202 104 A CA 1.781 53.773 52.037 -0.074 0.000 0.629 104 A CB -1.062 17.860 19.000 -0.131 0.000 0.834 104 A HN 0.413 nan 8.150 nan 0.000 0.447 105 H N -0.421 118.694 119.070 0.076 0.000 2.319 105 H HA -0.091 4.465 4.556 0.000 0.000 0.299 105 H C 2.225 177.617 175.328 0.106 0.000 1.092 105 H CA 1.780 57.929 56.048 0.169 0.000 1.302 105 H CB -0.511 29.354 29.762 0.172 0.000 1.373 105 H HN 0.398 nan 8.280 nan 0.000 0.497 106 L N 0.229 121.532 121.223 0.133 0.000 2.013 106 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 106 L C 2.926 179.787 176.870 -0.015 0.000 1.073 106 L CA 1.195 56.043 54.840 0.012 0.000 0.753 106 L CB -0.533 41.491 42.059 -0.058 0.000 0.890 106 L HN 0.240 nan 8.230 nan 0.000 0.432 107 A N -0.439 122.336 122.820 -0.075 0.000 1.933 107 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 107 A C 2.473 179.916 177.584 -0.236 0.000 1.175 107 A CA 1.717 53.581 52.037 -0.288 0.000 0.628 107 A CB -0.616 18.164 19.000 -0.366 0.000 0.814 107 A HN 0.446 nan 8.150 nan 0.000 0.444 108 A N -0.365 122.432 122.820 -0.039 0.000 1.872 108 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 108 A C 2.135 179.859 177.584 0.234 0.000 1.187 108 A CA 1.296 53.385 52.037 0.087 0.000 0.614 108 A CB -0.602 18.476 19.000 0.131 0.000 0.826 108 A HN 0.442 nan 8.150 nan 0.000 0.442 109 L N -0.353 121.032 121.223 0.269 0.000 2.127 109 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 109 L C 2.380 179.386 176.870 0.225 0.000 1.089 109 L CA 1.650 56.646 54.840 0.261 0.000 0.757 109 L CB -0.463 41.689 42.059 0.155 0.000 0.899 109 L HN 0.451 nan 8.230 nan 0.000 0.434 110 D N -0.054 120.423 120.400 0.128 0.000 2.087 110 D HA -0.206 4.434 4.640 -0.000 0.000 0.192 110 D C 2.231 178.669 176.300 0.229 0.000 0.993 110 D CA 1.224 55.321 54.000 0.162 0.000 0.828 110 D CB 0.010 40.944 40.800 0.222 0.000 0.968 110 D HN 0.002 nan 8.370 nan 0.000 0.448 111 L N 0.571 121.918 121.223 0.205 0.000 1.990 111 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 111 L C 2.767 179.731 176.870 0.157 0.000 1.072 111 L CA 1.175 56.125 54.840 0.183 0.000 0.755 111 L CB -1.482 40.666 42.059 0.148 0.000 0.889 111 L HN 0.104 nan 8.230 nan 0.000 0.432 112 V N -1.384 118.643 119.914 0.188 0.000 2.282 112 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 112 V C 2.319 178.440 176.094 0.045 0.000 1.057 112 V CA 1.825 64.191 62.300 0.111 0.000 1.032 112 V CB -1.115 30.827 31.823 0.199 0.000 0.645 112 V HN 0.261 nan 8.190 nan 0.000 0.447 113 Y N 1.125 121.450 120.300 0.042 0.000 2.333 113 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 113 Y C 2.620 178.533 175.900 0.022 0.000 1.144 113 Y CA 1.294 59.423 58.100 0.048 0.000 1.228 113 Y CB -0.528 38.000 38.460 0.114 0.000 0.985 113 Y HN 0.300 nan 8.280 nan 0.000 0.542 114 N N -0.396 118.399 118.700 0.158 0.000 2.166 114 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 114 N C 2.108 177.619 175.510 0.003 0.000 1.019 114 N CA 1.354 54.457 53.050 0.088 0.000 0.856 114 N CB -0.679 37.863 38.487 0.092 0.000 0.993 114 N HN 0.471 nan 8.380 nan 0.000 0.426 115 G N 1.094 109.857 108.800 -0.061 0.000 2.434 115 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.214 115 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.214 115 G C 1.776 176.548 174.900 -0.213 0.000 1.202 115 G CA 0.846 45.853 45.100 -0.155 0.000 0.788 115 G HN 0.158 nan 8.290 nan 0.000 0.539 116 V N 1.529 121.270 119.914 -0.289 0.000 2.252 116 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 116 V C 2.807 178.808 176.094 -0.155 0.000 1.056 116 V CA 1.807 63.932 62.300 -0.292 0.000 1.022 116 V CB -0.594 31.003 31.823 -0.376 0.000 0.641 116 V HN 0.382 nan 8.190 nan 0.000 0.445 117 I N -0.320 120.201 120.570 -0.083 0.000 2.208 117 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 117 I C 2.644 178.748 176.117 -0.022 0.000 1.097 117 I CA 2.001 63.296 61.300 -0.008 0.000 1.363 117 I CB -0.367 37.675 38.000 0.069 0.000 1.051 117 I HN 0.441 nan 8.210 nan 0.000 0.413 118 E N 1.148 121.329 120.200 -0.032 0.000 2.015 118 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 118 E C 1.681 178.253 176.600 -0.048 0.000 0.991 118 E CA 1.828 58.210 56.400 -0.030 0.000 0.802 118 E CB 0.049 29.734 29.700 -0.024 0.000 0.759 118 E HN 0.399 nan 8.360 nan 0.000 0.447 119 D N -0.637 119.717 120.400 -0.076 0.000 2.149 119 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 119 D C 1.806 178.056 176.300 -0.083 0.000 0.990 119 D CA 1.733 55.684 54.000 -0.083 0.000 0.839 119 D CB -0.097 40.632 40.800 -0.119 0.000 0.948 119 D HN 0.158 nan 8.370 nan 0.000 0.460 120 T N 0.128 114.629 114.554 -0.089 0.000 2.777 120 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 120 T C 1.884 176.551 174.700 -0.054 0.000 1.040 120 T CA 0.641 62.694 62.100 -0.077 0.000 1.141 120 T CB -0.001 68.835 68.868 -0.053 0.000 0.868 120 T HN 0.086 nan 8.240 nan 0.000 0.444 121 R N 1.344 121.821 120.500 -0.040 0.000 2.091 121 R HA -0.017 4.323 4.340 -0.000 0.000 0.238 121 R C 2.430 178.710 176.300 -0.033 0.000 1.136 121 R CA 1.085 57.167 56.100 -0.030 0.000 0.959 121 R CB -0.248 30.041 30.300 -0.019 0.000 0.856 121 R HN 0.442 nan 8.270 nan 0.000 0.437 122 K N 0.059 120.438 120.400 -0.036 0.000 2.057 122 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 122 K C 2.114 178.692 176.600 -0.037 0.000 1.050 122 K CA 1.236 57.503 56.287 -0.033 0.000 0.935 122 K CB -0.057 32.425 32.500 -0.031 0.000 0.715 122 K HN 0.035 nan 8.250 nan 0.000 0.439 123 S N 1.412 117.083 115.700 -0.049 0.000 2.447 123 S HA -0.018 4.452 4.470 -0.000 0.000 0.233 123 S C 1.917 176.486 174.600 -0.052 0.000 1.006 123 S CA 0.706 58.874 58.200 -0.053 0.000 0.957 123 S CB -0.150 63.008 63.200 -0.070 0.000 0.773 123 S HN 0.219 nan 8.310 nan 0.000 0.507 124 I N 1.414 121.953 120.570 -0.051 0.000 2.439 124 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 124 I C 2.299 178.393 176.117 -0.039 0.000 1.139 124 I CA 1.124 62.394 61.300 -0.050 0.000 1.438 124 I CB -0.262 37.709 38.000 -0.048 0.000 1.085 124 I HN 0.347 nan 8.210 nan 0.000 0.427 125 E N 0.869 121.049 120.200 -0.033 0.000 2.112 125 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 125 E C 2.043 178.628 176.600 -0.025 0.000 0.979 125 E CA 0.717 57.101 56.400 -0.026 0.000 0.814 125 E CB 0.031 29.718 29.700 -0.022 0.000 0.762 125 E HN 0.426 nan 8.360 nan 0.000 0.460 126 K N 0.772 121.156 120.400 -0.027 0.000 2.097 126 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 126 K C 2.126 178.711 176.600 -0.025 0.000 1.049 126 K CA 0.832 57.105 56.287 -0.024 0.000 0.933 126 K CB -0.056 32.428 32.500 -0.026 0.000 0.717 126 K HN 0.119 nan 8.250 nan 0.000 0.442 127 L N 0.686 121.891 121.223 -0.030 0.000 2.217 127 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 127 L C 2.315 179.169 176.870 -0.026 0.000 1.107 127 L CA 0.729 55.550 54.840 -0.030 0.000 0.783 127 L CB -0.315 41.720 42.059 -0.039 0.000 0.919 127 L HN 0.183 nan 8.230 nan 0.000 0.442 128 E N 0.703 120.889 120.200 -0.025 0.000 2.253 128 E HA -0.265 4.085 4.350 -0.000 0.000 0.202 128 E C 1.128 177.717 176.600 -0.017 0.000 1.014 128 E CA 1.623 58.010 56.400 -0.021 0.000 0.823 128 E CB 0.060 29.748 29.700 -0.019 0.000 0.736 128 E HN 0.457 nan 8.360 nan 0.000 0.478 129 D N -1.385 119.005 120.400 -0.017 0.000 2.398 129 D HA 0.104 4.744 4.640 -0.000 0.000 0.210 129 D C 1.377 177.668 176.300 -0.014 0.000 1.094 129 D CA 0.029 54.021 54.000 -0.014 0.000 0.839 129 D CB 0.509 41.301 40.800 -0.013 0.000 0.963 129 D HN 0.274 nan 8.370 nan 0.000 0.506 130 L N -0.184 121.030 121.223 -0.016 0.000 2.379 130 L HA 0.175 4.515 4.340 -0.000 0.000 0.190 130 L C 0.215 177.077 176.870 -0.015 0.000 1.111 130 L CA 0.491 55.322 54.840 -0.016 0.000 0.820 130 L CB 0.526 42.574 42.059 -0.019 0.000 1.046 130 L HN -0.186 nan 8.230 nan 0.000 0.485 131 D N -0.916 119.473 120.400 -0.018 0.000 2.478 131 D HA 0.224 4.864 4.640 -0.000 0.000 0.240 131 D C 0.513 176.801 176.300 -0.020 0.000 1.364 131 D CA -0.226 53.765 54.000 -0.016 0.000 0.987 131 D CB 1.206 41.997 40.800 -0.015 0.000 1.328 131 D HN -0.017 nan 8.370 nan 0.000 0.584 132 L N 2.412 123.625 121.223 -0.016 0.000 2.012 132 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 132 L C 2.219 179.076 176.870 -0.022 0.000 1.073 132 L CA 0.915 55.743 54.840 -0.019 0.000 0.748 132 L CB -0.294 41.756 42.059 -0.014 0.000 0.891 132 L HN 0.380 nan 8.230 nan 0.000 0.431 133 V N -1.014 118.891 119.914 -0.016 0.000 2.282 133 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 133 V C 2.660 178.738 176.094 -0.027 0.000 1.057 133 V CA 2.191 64.482 62.300 -0.015 0.000 1.032 133 V CB -0.528 31.293 31.823 -0.005 0.000 0.645 133 V HN 0.381 nan 8.190 nan 0.000 0.447 134 S N -1.220 114.463 115.700 -0.028 0.000 2.368 134 S HA -0.288 4.182 4.470 -0.000 0.000 0.225 134 S C 2.050 176.610 174.600 -0.067 0.000 1.030 134 S CA 2.080 60.255 58.200 -0.042 0.000 0.999 134 S CB -0.270 62.910 63.200 -0.033 0.000 0.844 134 S HN 0.751 nan 8.310 nan 0.000 0.459 135 Q N 0.738 120.504 119.800 -0.057 0.000 2.020 135 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 135 Q C 1.742 177.693 176.000 -0.082 0.000 0.982 135 Q CA 2.040 57.803 55.803 -0.067 0.000 0.838 135 Q CB -0.508 28.201 28.738 -0.048 0.000 0.899 135 Q HN 0.412 nan 8.270 nan 0.000 0.423 136 D N 0.127 120.489 120.400 -0.064 0.000 2.228 136 D HA -0.196 4.444 4.640 -0.000 0.000 0.203 136 D C 1.915 178.158 176.300 -0.094 0.000 0.988 136 D CA 0.983 54.947 54.000 -0.061 0.000 0.864 136 D CB -0.173 40.605 40.800 -0.036 0.000 0.928 136 D HN 0.342 nan 8.370 nan 0.000 0.469 137 L N -0.004 121.142 121.223 -0.128 0.000 2.017 137 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 137 L C 2.173 178.760 176.870 -0.472 0.000 1.073 137 L CA 1.542 56.248 54.840 -0.223 0.000 0.745 137 L CB -0.532 41.411 42.059 -0.193 0.000 0.894 137 L HN 0.134 nan 8.230 nan 0.000 0.432 138 L N -0.951 120.042 121.223 -0.385 0.000 2.141 138 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 138 L C 2.535 179.281 176.870 -0.205 0.000 1.094 138 L CA 1.092 55.706 54.840 -0.376 0.000 0.763 138 L CB -0.470 41.468 42.059 -0.201 0.000 0.908 138 L HN 0.312 nan 8.230 nan 0.000 0.437 139 I N 0.046 120.534 120.570 -0.136 0.000 2.286 139 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 139 I C 2.812 178.901 176.117 -0.046 0.000 1.115 139 I CA 1.112 62.370 61.300 -0.070 0.000 1.392 139 I CB -0.453 37.516 38.000 -0.052 0.000 1.065 139 I HN 0.218 nan 8.210 nan 0.000 0.418 140 A N 0.466 123.253 122.820 -0.055 0.000 1.858 140 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 140 A C 2.132 179.749 177.584 0.054 0.000 1.190 140 A CA 1.645 53.695 52.037 0.022 0.000 0.617 140 A CB -1.210 17.830 19.000 0.067 0.000 0.827 140 A HN 0.454 nan 8.150 nan 0.000 0.443 141 H N -0.577 118.333 119.070 -0.267 0.000 2.289 141 H HA -0.135 4.421 4.556 -0.000 0.000 0.296 141 H C 2.601 177.802 175.328 -0.213 0.000 1.091 141 H CA 0.843 56.575 56.048 -0.526 0.000 1.274 141 H CB -0.157 29.187 29.762 -0.696 0.000 1.364 141 H HN 0.557 nan 8.280 nan 0.000 0.490 142 A N 1.198 124.032 122.820 0.024 0.000 1.915 142 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 142 A C 2.733 180.345 177.584 0.047 0.000 1.198 142 A CA 1.942 53.998 52.037 0.033 0.000 0.647 142 A CB -1.507 17.498 19.000 0.008 0.000 0.825 142 A HN 0.559 nan 8.150 nan 0.000 0.456 143 G N -0.921 107.899 108.800 0.034 0.000 2.440 143 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 143 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 143 G C 1.444 176.378 174.900 0.057 0.000 1.154 143 G CA 1.123 46.244 45.100 0.035 0.000 0.767 143 G HN 0.527 nan 8.290 nan 0.000 0.552 144 E N 0.103 120.353 120.200 0.083 0.000 2.076 144 E HA 0.005 4.355 4.350 -0.000 0.000 0.190 144 E C 2.728 179.423 176.600 0.159 0.000 0.979 144 E CA 0.181 56.648 56.400 0.112 0.000 0.807 144 E CB -0.293 29.513 29.700 0.177 0.000 0.761 144 E HN 0.230 nan 8.360 nan 0.000 0.454 145 L N 1.328 122.662 121.223 0.185 0.000 2.012 145 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 145 L C 2.204 179.281 176.870 0.346 0.000 1.073 145 L CA 1.617 56.648 54.840 0.318 0.000 0.748 145 L CB -1.308 40.878 42.059 0.212 0.000 0.891 145 L HN 0.168 nan 8.230 nan 0.000 0.431 146 E N -0.320 120.001 120.200 0.202 0.000 2.085 146 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 146 E C 2.236 178.914 176.600 0.130 0.000 0.994 146 E CA 1.372 57.867 56.400 0.158 0.000 0.801 146 E CB -0.049 29.703 29.700 0.086 0.000 0.743 146 E HN 0.338 nan 8.360 nan 0.000 0.453 147 K N -0.056 120.389 120.400 0.076 0.000 2.147 147 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 147 K C 1.909 178.428 176.600 -0.135 0.000 1.049 147 K CA 0.971 57.251 56.287 -0.012 0.000 0.936 147 K CB -0.111 32.336 32.500 -0.089 0.000 0.722 147 K HN 0.063 nan 8.250 nan 0.000 0.446 148 F N 1.934 121.757 119.950 -0.213 0.000 2.163 148 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 148 F C 2.472 178.154 175.800 -0.197 0.000 1.094 148 F CA 1.628 59.468 58.000 -0.267 0.000 1.290 148 F CB -0.367 38.550 39.000 -0.138 0.000 1.017 148 F HN 0.116 nan 8.300 nan 0.000 0.483 149 Q N -0.851 118.880 119.800 -0.115 0.000 2.135 149 Q HA -0.299 4.041 4.340 -0.000 0.000 0.204 149 Q C 2.174 178.132 176.000 -0.071 0.000 0.981 149 Q CA 2.175 57.860 55.803 -0.196 0.000 0.856 149 Q CB -0.754 28.028 28.738 0.073 0.000 0.902 149 Q HN 0.613 nan 8.270 nan 0.000 0.425 150 W N 0.233 121.464 121.300 -0.115 0.000 2.363 150 W HA -0.207 4.453 4.660 0.000 0.000 0.296 150 W C 1.376 177.944 176.519 0.082 0.000 1.212 150 W CA 1.156 58.485 57.345 -0.026 0.000 1.260 150 W CB -0.420 29.024 29.460 -0.027 0.000 1.131 150 W HN 0.198 nan 8.180 nan 0.000 0.530 151 F N 0.095 119.802 119.950 -0.405 0.000 2.134 151 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 151 F C 2.397 177.941 175.800 -0.426 0.000 1.097 151 F CA 1.393 59.057 58.000 -0.560 0.000 1.264 151 F CB -1.441 37.300 39.000 -0.433 0.000 1.001 151 F HN -0.266 nan 8.300 nan 0.000 0.479 152 V N 0.169 119.875 119.914 -0.346 0.000 2.307 152 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 152 V C 2.464 178.490 176.094 -0.114 0.000 1.045 152 V CA 1.788 63.892 62.300 -0.326 0.000 1.024 152 V CB -0.610 30.943 31.823 -0.450 0.000 0.651 152 V HN 0.207 nan 8.190 nan 0.000 0.449 153 R N 0.280 120.719 120.500 -0.101 0.000 2.081 153 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 153 R C 2.441 178.701 176.300 -0.066 0.000 1.131 153 R CA 1.388 57.476 56.100 -0.021 0.000 0.960 153 R CB -0.690 29.635 30.300 0.042 0.000 0.856 153 R HN 0.521 nan 8.270 nan 0.000 0.436 154 A N 0.727 123.404 122.820 -0.239 0.000 2.032 154 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 154 A C 1.469 178.904 177.584 -0.248 0.000 1.165 154 A CA 1.684 53.526 52.037 -0.326 0.000 0.645 154 A CB -0.639 17.956 19.000 -0.676 0.000 0.807 154 A HN 0.379 nan 8.150 nan 0.000 0.453 155 H N -0.983 117.968 119.070 -0.199 0.000 2.529 155 H HA 0.199 4.755 4.556 -0.000 0.000 0.277 155 H C 1.600 176.886 175.328 -0.071 0.000 0.999 155 H CA 1.231 57.197 56.048 -0.136 0.000 1.256 155 H CB 0.043 29.722 29.762 -0.139 0.000 1.402 155 H HN 0.432 nan 8.280 nan 0.000 0.566 156 L N -0.550 120.709 121.223 0.059 0.000 2.515 156 L HA 0.139 4.479 4.340 -0.000 0.000 0.223 156 L C 0.768 177.665 176.870 0.045 0.000 1.079 156 L CA 0.040 54.921 54.840 0.069 0.000 0.857 156 L CB 0.112 42.244 42.059 0.121 0.000 1.050 156 L HN 0.189 nan 8.230 nan 0.000 0.476 157 E N 0.741 120.951 120.200 0.017 0.000 2.447 157 E HA 0.051 4.401 4.350 -0.000 0.000 0.259 157 E C -0.091 176.514 176.600 0.008 0.000 1.196 157 E CA 0.308 56.717 56.400 0.016 0.000 0.995 157 E CB 0.653 30.361 29.700 0.014 0.000 0.974 157 E HN -0.050 nan 8.360 nan 0.000 0.465 158 S N -0.571 115.137 115.700 0.012 0.000 2.652 158 S HA 0.415 4.885 4.470 -0.000 0.000 0.273 158 S C 0.182 174.788 174.600 0.011 0.000 1.172 158 S CA 0.181 58.386 58.200 0.008 0.000 1.009 158 S CB 0.956 64.163 63.200 0.012 0.000 1.094 158 S HN 0.719 nan 8.310 nan 0.000 0.471 159 A N 4.221 127.046 122.820 0.008 0.000 1.742 159 A HA -0.314 4.006 4.320 -0.000 0.000 0.355 159 A C 1.920 179.513 177.584 0.016 0.000 5.205 159 A CA 2.800 54.843 52.037 0.011 0.000 1.025 159 A CB -2.143 16.862 19.000 0.007 0.000 0.587 159 A HN 1.925 nan 8.150 nan 0.000 0.479 160 G N -0.921 107.887 108.800 0.014 0.000 2.843 160 G HA2 0.405 4.365 3.960 -0.000 0.000 0.205 160 G HA3 0.405 4.365 3.960 -0.000 0.000 0.205 160 G C 1.636 176.547 174.900 0.019 0.000 1.160 160 G CA 1.253 46.361 45.100 0.014 0.000 0.819 160 G HN 2.423 nan 8.290 nan 0.000 0.516 161 G N -1.156 107.659 108.800 0.025 0.000 2.283 161 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.280 161 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.280 161 G C 0.181 175.096 174.900 0.026 0.000 1.029 161 G CA 0.573 45.694 45.100 0.035 0.000 0.840 161 G HN 0.650 nan 8.290 nan 0.000 0.505 162 Q N -1.034 118.776 119.800 0.017 0.000 2.314 162 Q HA 0.657 4.997 4.340 -0.000 0.000 0.259 162 Q C 0.196 176.199 176.000 0.005 0.000 0.951 162 Q CA -0.754 55.053 55.803 0.006 0.000 0.909 162 Q CB 1.071 29.811 28.738 0.005 0.000 1.236 162 Q HN 0.232 nan 8.270 nan 0.000 0.444 163 L N 3.433 124.648 121.223 -0.014 0.000 2.485 163 L HA 0.286 4.626 4.340 -0.000 0.000 0.279 163 L C 0.417 177.281 176.870 -0.010 0.000 1.124 163 L CA 0.956 55.784 54.840 -0.020 0.000 0.888 163 L CB 0.148 42.149 42.059 -0.096 0.000 1.217 163 L HN 0.790 nan 8.230 nan 0.000 0.464 164 T N 2.063 116.647 114.554 0.050 0.000 2.863 164 T HA 0.283 4.633 4.350 -0.000 0.000 0.299 164 T C 0.295 175.098 174.700 0.171 0.000 0.973 164 T CA -0.459 61.686 62.100 0.076 0.000 0.994 164 T CB -0.381 68.520 68.868 0.056 0.000 0.961 164 T HN 0.429 nan 8.240 nan 0.000 0.552 165 H N 0.000 119.081 119.070 0.018 0.000 2.539 165 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 165 H CA 0.000 56.060 56.048 0.019 0.000 1.023 165 H CB 0.000 29.776 29.762 0.022 0.000 1.292 165 H HN 0.000 nan 8.280 nan 0.000 0.496