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 3hei_1_H DATA FIRST_RESID 18 DATA SEQUENCE ADRHTVFWNS SNPKFRNEDY TIHVQLNDYV DIIcPHYEDH SVADAAMEQY DATA SEQUENCE ILYLVEHEEY QLcQPQSKDQ VRWQcNRPSA KHGPEKLSEK FQRFTPFTLG DATA SEQUENCE KEFKEGHSYY YISKPIHQHE DRcLRLKVTV KI 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.698 177.584 0.190 0.000 1.274 18 A CA 0.000 52.185 52.037 0.247 0.000 0.836 18 A CB 0.000 19.133 19.000 0.221 0.000 0.831 19 D N 0.910 121.339 120.400 0.047 0.000 4.075 19 D HA -0.137 4.503 4.640 -0.000 0.000 0.228 19 D C 0.098 176.345 176.300 -0.087 0.000 1.057 19 D CA 1.699 55.656 54.000 -0.071 0.000 1.199 19 D CB -0.257 40.498 40.800 -0.074 0.000 0.777 19 D HN 0.709 nan 8.370 nan 0.000 0.388 20 R N 2.423 122.818 120.500 -0.175 0.000 2.532 20 R HA 0.542 4.882 4.340 -0.000 0.000 0.295 20 R C -0.126 175.958 176.300 -0.360 0.000 0.968 20 R CA -0.797 55.227 56.100 -0.127 0.000 0.916 20 R CB 1.789 32.034 30.300 -0.093 0.000 1.124 20 R HN 0.391 nan 8.270 nan 0.000 0.463 21 H N 1.171 120.225 119.070 -0.026 0.000 2.505 21 H HA 0.229 4.785 4.556 -0.000 0.000 0.338 21 H C -0.470 174.811 175.328 -0.079 0.000 1.057 21 H CA -0.590 55.426 56.048 -0.054 0.000 1.202 21 H CB 2.135 31.844 29.762 -0.088 0.000 1.466 21 H HN 0.423 nan 8.280 nan 0.000 0.499 22 T N 3.556 118.110 114.554 0.001 0.000 2.767 22 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 22 T C 0.296 174.923 174.700 -0.121 0.000 0.963 22 T CA -0.576 61.439 62.100 -0.142 0.000 1.019 22 T CB 0.998 69.727 68.868 -0.230 0.000 0.923 22 T HN 0.212 nan 8.240 nan 0.000 0.468 23 V N 4.473 124.296 119.914 -0.151 0.000 2.409 23 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 23 V C -0.780 175.328 176.094 0.024 0.000 1.020 23 V CA -0.889 61.430 62.300 0.032 0.000 0.848 23 V CB 1.042 32.904 31.823 0.065 0.000 0.990 23 V HN 0.831 nan 8.190 nan 0.000 0.430 24 F N 4.148 124.292 119.950 0.323 0.000 2.335 24 F HA 0.277 4.804 4.527 -0.000 0.000 0.365 24 F C 0.367 176.420 175.800 0.423 0.000 1.122 24 F CA -0.222 57.959 58.000 0.302 0.000 1.151 24 F CB 0.782 39.905 39.000 0.205 0.000 1.282 24 F HN 0.566 nan 8.300 nan 0.000 0.513 25 W N 6.696 128.197 121.300 0.335 0.000 1.836 25 W HA 0.254 4.914 4.660 -0.000 0.000 0.449 25 W C -1.075 175.438 176.519 -0.010 0.000 0.787 25 W CA -0.348 57.059 57.345 0.103 0.000 1.729 25 W CB -0.097 29.376 29.460 0.021 0.000 1.802 25 W HN 0.578 nan 8.180 nan 0.000 0.257 26 N N 0.664 119.378 118.700 0.023 0.000 2.287 26 N HA 0.010 4.750 4.740 -0.000 0.000 0.289 26 N C 0.753 176.249 175.510 -0.023 0.000 1.066 26 N CA -0.274 52.877 53.050 0.169 0.000 0.841 26 N CB 1.988 40.562 38.487 0.146 0.000 1.599 26 N HN 0.012 nan 8.380 nan 0.000 0.476 27 S N -0.360 115.380 115.700 0.067 0.000 2.547 27 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 27 S C 1.145 175.764 174.600 0.032 0.000 0.980 27 S CA 0.577 58.771 58.200 -0.009 0.000 0.941 27 S CB -0.093 63.158 63.200 0.085 0.000 0.763 27 S HN 0.418 nan 8.310 nan 0.000 0.532 28 S N 2.066 117.805 115.700 0.065 0.000 2.496 28 S HA 0.127 4.597 4.470 -0.000 0.000 0.224 28 S C 0.719 175.355 174.600 0.060 0.000 0.996 28 S CA -0.090 58.146 58.200 0.059 0.000 0.927 28 S CB -0.487 62.746 63.200 0.056 0.000 0.774 28 S HN 0.668 nan 8.310 nan 0.000 0.524 29 N N 2.819 121.582 118.700 0.105 0.000 2.431 29 N HA 0.096 4.836 4.740 -0.000 0.000 0.265 29 N C -1.971 173.611 175.510 0.120 0.000 1.184 29 N CA -1.792 51.348 53.050 0.149 0.000 0.943 29 N CB 1.220 39.918 38.487 0.350 0.000 1.080 29 N HN 0.013 nan 8.380 nan 0.000 0.477 30 P HA -0.054 nan 4.420 nan 0.000 0.230 30 P C 0.482 177.717 177.300 -0.109 0.000 1.158 30 P CA 0.973 64.060 63.100 -0.022 0.000 0.769 30 P CB 0.338 32.013 31.700 -0.041 0.000 0.807 31 K N -1.016 119.229 120.400 -0.258 0.000 2.360 31 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 31 K C 1.337 177.548 176.600 -0.650 0.000 1.046 31 K CA 1.047 56.932 56.287 -0.671 0.000 0.945 31 K CB -0.486 31.206 32.500 -1.347 0.000 0.750 31 K HN 0.210 nan 8.250 nan 0.000 0.464 32 F N 1.036 120.837 119.950 -0.249 0.000 2.776 32 F HA 0.079 4.606 4.527 -0.000 0.000 0.300 32 F C 2.041 177.792 175.800 -0.082 0.000 1.116 32 F CA 0.043 57.974 58.000 -0.114 0.000 1.375 32 F CB 0.091 39.000 39.000 -0.152 0.000 1.109 32 F HN -0.016 nan 8.300 nan 0.000 0.585 33 R N -0.244 120.298 120.500 0.070 0.000 2.148 33 R HA -0.037 4.303 4.340 -0.000 0.000 0.227 33 R C 0.697 177.019 176.300 0.036 0.000 1.103 33 R CA 1.423 57.554 56.100 0.051 0.000 0.983 33 R CB -0.481 29.833 30.300 0.023 0.000 0.874 33 R HN 0.066 nan 8.270 nan 0.000 0.451 34 N N 1.163 119.875 118.700 0.020 0.000 2.268 34 N HA 0.018 4.758 4.740 -0.000 0.000 0.204 34 N C -0.664 174.872 175.510 0.042 0.000 1.124 34 N CA 0.224 53.288 53.050 0.023 0.000 0.838 34 N CB 0.545 39.036 38.487 0.008 0.000 0.994 34 N HN 0.333 nan 8.380 nan 0.000 0.489 35 E N 0.014 120.253 120.200 0.066 0.000 2.883 35 E HA -0.217 4.133 4.350 -0.000 0.000 0.271 35 E C -0.672 175.993 176.600 0.109 0.000 1.049 35 E CA 1.095 57.542 56.400 0.078 0.000 0.817 35 E CB -1.002 28.709 29.700 0.018 0.000 1.407 35 E HN 0.530 nan 8.360 nan 0.000 0.434 36 D N -0.488 119.986 120.400 0.124 0.000 2.571 36 D HA -0.028 4.612 4.640 -0.000 0.000 0.239 36 D C -0.230 176.186 176.300 0.194 0.000 1.267 36 D CA -0.509 53.594 54.000 0.172 0.000 0.823 36 D CB -0.541 40.328 40.800 0.116 0.000 1.056 36 D HN 0.389 nan 8.370 nan 0.000 0.494 37 Y N 1.542 121.827 120.300 -0.025 0.000 2.650 37 Y HA 0.215 4.765 4.550 -0.000 0.000 0.331 37 Y C -0.582 175.289 175.900 -0.049 0.000 1.165 37 Y CA 0.417 58.425 58.100 -0.154 0.000 1.473 37 Y CB 0.428 38.606 38.460 -0.469 0.000 1.224 37 Y HN -0.133 nan 8.280 nan 0.000 0.533 38 T N 7.941 122.651 114.554 0.261 0.000 2.916 38 T HA 0.483 4.833 4.350 -0.000 0.000 0.298 38 T C -0.817 173.898 174.700 0.024 0.000 1.031 38 T CA -0.662 61.481 62.100 0.072 0.000 0.993 38 T CB 1.416 70.328 68.868 0.073 0.000 1.045 38 T HN 0.634 nan 8.240 nan 0.000 0.454 39 I N -0.095 120.419 120.570 -0.092 0.000 2.582 39 I HA 0.721 4.891 4.170 -0.000 0.000 0.292 39 I C -1.142 174.883 176.117 -0.154 0.000 1.066 39 I CA -1.047 60.173 61.300 -0.132 0.000 1.053 39 I CB 2.023 39.862 38.000 -0.268 0.000 1.241 39 I HN 0.563 nan 8.210 nan 0.000 0.421 40 H N 5.489 124.415 119.070 -0.241 0.000 2.488 40 H HA 0.774 5.330 4.556 0.000 0.000 0.322 40 H C -0.879 174.245 175.328 -0.340 0.000 1.078 40 H CA -0.337 55.572 56.048 -0.232 0.000 1.260 40 H CB 1.560 31.248 29.762 -0.123 0.000 1.425 40 H HN 0.676 nan 8.280 nan 0.000 0.471 41 V N 2.429 121.960 119.914 -0.639 0.000 3.102 41 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 41 V C -0.609 175.213 176.094 -0.454 0.000 1.135 41 V CA -1.130 60.828 62.300 -0.570 0.000 1.022 41 V CB 2.011 33.380 31.823 -0.756 0.000 1.056 41 V HN 0.728 nan 8.190 nan 0.000 0.436 42 Q N 1.143 120.797 119.800 -0.243 0.000 2.226 42 Q HA 0.625 4.965 4.340 -0.000 0.000 0.256 42 Q C -0.665 175.254 176.000 -0.134 0.000 0.962 42 Q CA -0.733 54.967 55.803 -0.172 0.000 0.887 42 Q CB 1.607 30.293 28.738 -0.087 0.000 1.282 42 Q HN 0.919 nan 8.270 nan 0.000 0.449 43 L N 4.052 125.218 121.223 -0.095 0.000 2.593 43 L HA -0.058 4.282 4.340 -0.000 0.000 0.287 43 L C 0.018 176.833 176.870 -0.092 0.000 1.243 43 L CA 1.442 56.240 54.840 -0.069 0.000 0.890 43 L CB -0.186 41.839 42.059 -0.057 0.000 1.134 43 L HN 0.951 nan 8.230 nan 0.000 0.502 44 N N 0.703 119.327 118.700 -0.127 0.000 2.965 44 N HA -0.197 4.543 4.740 -0.000 0.000 0.232 44 N C -0.230 175.087 175.510 -0.322 0.000 0.913 44 N CA 1.106 54.023 53.050 -0.221 0.000 0.981 44 N CB -1.191 37.209 38.487 -0.145 0.000 1.077 44 N HN 0.652 nan 8.380 nan 0.000 0.589 45 D N -0.191 120.096 120.400 -0.188 0.000 2.371 45 D HA 0.261 4.901 4.640 -0.000 0.000 0.242 45 D C 0.391 176.557 176.300 -0.222 0.000 1.218 45 D CA 0.442 54.375 54.000 -0.111 0.000 0.945 45 D CB 0.265 41.096 40.800 0.053 0.000 1.137 45 D HN 0.071 nan 8.370 nan 0.000 0.464 46 Y N -0.800 119.541 120.300 0.068 0.000 2.409 46 Y HA 0.433 4.983 4.550 -0.000 0.000 0.339 46 Y C 0.085 176.046 175.900 0.102 0.000 1.033 46 Y CA -1.104 57.037 58.100 0.067 0.000 1.094 46 Y CB 1.729 40.180 38.460 -0.015 0.000 1.210 46 Y HN -0.019 nan 8.280 nan 0.000 0.456 47 V N 3.626 123.693 119.914 0.254 0.000 2.409 47 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 47 V C -1.227 174.891 176.094 0.040 0.000 1.020 47 V CA -0.540 61.833 62.300 0.121 0.000 0.848 47 V CB 1.167 33.009 31.823 0.031 0.000 0.990 47 V HN 0.751 nan 8.190 nan 0.000 0.430 48 D N 7.430 127.820 120.400 -0.018 0.000 2.412 48 D HA 0.403 5.043 4.640 -0.000 0.000 0.224 48 D C -0.022 176.207 176.300 -0.119 0.000 1.093 48 D CA 0.206 54.151 54.000 -0.091 0.000 0.850 48 D CB 1.530 42.255 40.800 -0.125 0.000 1.046 48 D HN 0.536 nan 8.370 nan 0.000 0.507 49 I N 3.485 123.987 120.570 -0.112 0.000 2.325 49 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 49 I C 0.128 176.229 176.117 -0.025 0.000 1.019 49 I CA -0.499 60.776 61.300 -0.042 0.000 1.302 49 I CB 0.987 38.932 38.000 -0.092 0.000 1.401 49 I HN 0.073 nan 8.210 nan 0.000 0.485 50 I N 6.033 126.608 120.570 0.008 0.000 2.330 50 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 50 I C 0.349 176.591 176.117 0.208 0.000 1.001 50 I CA -0.441 60.876 61.300 0.030 0.000 1.193 50 I CB 1.008 38.935 38.000 -0.120 0.000 1.345 50 I HN 0.566 nan 8.210 nan 0.000 0.461 51 c N 7.787 126.511 118.600 0.207 0.000 2.700 51 c HA 0.204 4.774 4.570 -0.000 0.000 0.397 51 c C -1.705 172.565 174.090 0.300 0.000 1.301 51 c CA -0.535 55.961 56.329 0.279 0.000 2.219 51 c CB -0.293 42.369 42.510 0.253 0.000 2.699 51 c HN 0.539 nan 8.230 nan 0.000 0.669 52 P HA 0.126 nan 4.420 nan 0.000 0.265 52 P C -0.798 176.597 177.300 0.157 0.000 1.187 52 P CA 0.846 64.078 63.100 0.219 0.000 0.766 52 P CB 0.218 32.138 31.700 0.367 0.000 0.820 53 H N 1.219 120.112 119.070 -0.296 0.000 2.974 53 H HA 0.575 5.131 4.556 -0.000 0.000 0.366 53 H C -1.664 173.325 175.328 -0.565 0.000 1.155 53 H CA -0.493 55.440 56.048 -0.192 0.000 1.186 53 H CB 0.824 30.565 29.762 -0.034 0.000 1.799 53 H HN 0.270 nan 8.280 nan 0.000 0.541 54 Y N 1.373 121.376 120.300 -0.495 0.000 2.457 54 Y HA 0.231 4.781 4.550 -0.000 0.000 0.343 54 Y C 0.105 175.727 175.900 -0.463 0.000 0.994 54 Y CA -1.028 56.884 58.100 -0.314 0.000 1.031 54 Y CB 1.697 40.049 38.460 -0.179 0.000 1.246 54 Y HN 0.548 nan 8.280 nan 0.000 0.449 55 E N 2.048 122.182 120.200 -0.111 0.000 2.481 55 E HA -0.148 4.202 4.350 -0.000 0.000 0.263 55 E C 0.100 176.646 176.600 -0.090 0.000 0.992 55 E CA 0.772 57.128 56.400 -0.072 0.000 0.938 55 E CB 0.513 30.217 29.700 0.008 0.000 0.933 55 E HN 0.794 nan 8.360 nan 0.000 0.453 56 D N 1.215 121.534 120.400 -0.134 0.000 2.034 56 D HA -0.277 4.363 4.640 -0.000 0.000 0.605 56 D C 0.667 176.645 176.300 -0.535 0.000 0.732 56 D CA 2.538 56.372 54.000 -0.276 0.000 1.697 56 D CB -0.278 40.472 40.800 -0.084 0.000 0.219 56 D HN 0.571 nan 8.370 nan 0.000 0.339 57 H N -2.963 116.105 119.070 -0.003 0.000 4.150 57 H HA 0.556 5.112 4.556 -0.000 0.000 0.267 57 H C 1.488 176.817 175.328 0.003 0.000 1.481 57 H CA 0.789 56.832 56.048 -0.009 0.000 1.230 57 H CB 0.541 30.298 29.762 -0.007 0.000 0.975 57 H HN 0.270 nan 8.280 nan 0.000 0.637 58 S N -1.275 114.502 115.700 0.128 0.000 1.310 58 S HA -0.195 4.275 4.470 -0.000 0.000 0.250 58 S C -0.262 174.375 174.600 0.061 0.000 0.626 58 S CA 0.706 58.955 58.200 0.081 0.000 1.079 58 S CB -1.537 61.711 63.200 0.081 0.000 1.140 58 S HN 0.380 nan 8.310 nan 0.000 0.494 59 V N 2.227 122.159 119.914 0.030 0.000 3.049 59 V HA 0.821 4.941 4.120 -0.000 0.000 0.309 59 V C 0.518 176.571 176.094 -0.068 0.000 1.148 59 V CA -0.483 61.801 62.300 -0.027 0.000 0.990 59 V CB 1.697 33.485 31.823 -0.059 0.000 1.039 59 V HN 1.414 nan 8.190 nan 0.000 0.430 60 A N 2.134 124.912 122.820 -0.069 0.000 2.498 60 A HA 0.208 4.528 4.320 -0.000 0.000 0.239 60 A C 1.040 178.547 177.584 -0.128 0.000 1.068 60 A CA 0.162 52.157 52.037 -0.070 0.000 0.766 60 A CB -0.094 18.874 19.000 -0.054 0.000 1.003 60 A HN 0.933 nan 8.150 nan 0.000 0.497 61 D N 2.160 122.497 120.400 -0.104 0.000 2.133 61 D HA -0.216 4.423 4.640 -0.000 0.000 0.192 61 D C 2.088 178.303 176.300 -0.142 0.000 1.001 61 D CA 2.305 56.227 54.000 -0.129 0.000 0.844 61 D CB -0.344 40.405 40.800 -0.085 0.000 0.944 61 D HN 0.698 nan 8.370 nan 0.000 0.447 62 A N 0.401 123.156 122.820 -0.109 0.000 2.067 62 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 62 A C 2.160 179.682 177.584 -0.103 0.000 1.158 62 A CA 1.589 53.570 52.037 -0.092 0.000 0.661 62 A CB -0.345 18.612 19.000 -0.072 0.000 0.801 62 A HN 0.231 nan 8.150 nan 0.000 0.452 63 A N -0.903 121.832 122.820 -0.142 0.000 2.208 63 A HA 0.337 4.657 4.320 -0.000 0.000 0.209 63 A C 1.052 178.477 177.584 -0.265 0.000 1.161 63 A CA 0.042 51.990 52.037 -0.148 0.000 0.782 63 A CB -0.388 18.538 19.000 -0.124 0.000 0.816 63 A HN 0.520 nan 8.150 nan 0.000 0.477 64 M N 1.501 120.858 119.600 -0.405 0.000 2.162 64 M HA 0.171 4.651 4.480 -0.000 0.000 0.356 64 M C -0.389 175.783 176.300 -0.214 0.000 1.303 64 M CA 0.145 55.022 55.300 -0.705 0.000 1.116 64 M CB 0.733 32.881 32.600 -0.754 0.000 1.632 64 M HN 0.257 nan 8.290 nan 0.000 0.469 65 E N 2.768 122.987 120.200 0.031 0.000 2.383 65 E HA 0.180 4.530 4.350 -0.000 0.000 0.264 65 E C -0.702 175.838 176.600 -0.100 0.000 1.050 65 E CA 0.007 56.385 56.400 -0.036 0.000 0.896 65 E CB 0.851 30.628 29.700 0.129 0.000 0.982 65 E HN 0.544 nan 8.360 nan 0.000 0.424 66 Q N 1.425 120.985 119.800 -0.400 0.000 2.345 66 Q HA 0.419 4.759 4.340 -0.000 0.000 0.275 66 Q C -1.596 174.028 176.000 -0.627 0.000 1.063 66 Q CA -0.712 54.899 55.803 -0.321 0.000 0.819 66 Q CB 1.852 30.478 28.738 -0.187 0.000 1.356 66 Q HN 0.446 nan 8.270 nan 0.000 0.418 67 Y N 0.260 120.565 120.300 0.010 0.000 2.553 67 Y HA 0.522 5.072 4.550 -0.000 0.000 0.347 67 Y C -0.454 175.388 175.900 -0.097 0.000 1.019 67 Y CA -0.787 57.303 58.100 -0.015 0.000 1.032 67 Y CB 1.521 39.979 38.460 -0.004 0.000 1.284 67 Y HN 0.465 nan 8.280 nan 0.000 0.466 68 I N 3.715 124.325 120.570 0.066 0.000 2.353 68 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 68 I C -0.742 175.260 176.117 -0.193 0.000 0.992 68 I CA -0.395 60.818 61.300 -0.145 0.000 1.268 68 I CB 0.794 38.671 38.000 -0.205 0.000 1.387 68 I HN 0.302 nan 8.210 nan 0.000 0.478 69 L N 6.866 127.911 121.223 -0.297 0.000 2.309 69 L HA 0.488 4.828 4.340 -0.000 0.000 0.282 69 L C -1.131 175.592 176.870 -0.246 0.000 1.036 69 L CA -0.666 54.020 54.840 -0.257 0.000 0.806 69 L CB 1.033 42.938 42.059 -0.257 0.000 1.220 69 L HN 0.439 nan 8.230 nan 0.000 0.429 70 Y N 2.509 122.874 120.300 0.108 0.000 2.499 70 Y HA 0.537 5.087 4.550 0.000 0.000 0.347 70 Y C -0.455 175.563 175.900 0.196 0.000 0.987 70 Y CA -0.918 57.271 58.100 0.148 0.000 1.044 70 Y CB 2.165 40.699 38.460 0.124 0.000 1.245 70 Y HN 0.313 nan 8.280 nan 0.000 0.461 71 L N 4.725 126.120 121.223 0.287 0.000 2.305 71 L HA 0.860 5.200 4.340 -0.000 0.000 0.284 71 L C -0.929 176.026 176.870 0.142 0.000 1.013 71 L CA -0.709 54.181 54.840 0.084 0.000 0.819 71 L CB 0.853 42.937 42.059 0.042 0.000 1.227 71 L HN 0.488 nan 8.230 nan 0.000 0.417 72 V N 1.398 121.410 119.914 0.163 0.000 3.141 72 V HA 0.740 4.860 4.120 -0.000 0.000 0.312 72 V C -0.309 175.911 176.094 0.209 0.000 1.157 72 V CA -0.817 61.588 62.300 0.175 0.000 1.041 72 V CB 1.810 33.730 31.823 0.162 0.000 1.071 72 V HN 0.703 nan 8.190 nan 0.000 0.441 73 E N 0.352 120.634 120.200 0.137 0.000 2.342 73 E HA 0.226 4.576 4.350 -0.000 0.000 0.257 73 E C 1.065 177.653 176.600 -0.021 0.000 1.150 73 E CA -0.093 56.382 56.400 0.125 0.000 0.926 73 E CB 0.406 30.149 29.700 0.072 0.000 1.074 73 E HN 0.975 nan 8.360 nan 0.000 0.449 74 H N 1.212 120.111 119.070 -0.285 0.000 2.319 74 H HA -0.186 4.370 4.556 -0.000 0.000 0.297 74 H C 0.948 176.118 175.328 -0.264 0.000 1.097 74 H CA 2.262 57.917 56.048 -0.655 0.000 1.285 74 H CB 0.605 30.105 29.762 -0.436 0.000 1.368 74 H HN 0.370 nan 8.280 nan 0.000 0.495 75 E N 0.850 120.924 120.200 -0.210 0.000 2.085 75 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 75 E C 2.148 178.655 176.600 -0.156 0.000 0.994 75 E CA 1.460 57.734 56.400 -0.210 0.000 0.801 75 E CB -0.252 29.392 29.700 -0.092 0.000 0.743 75 E HN 0.588 nan 8.360 nan 0.000 0.453 76 E N -0.193 119.956 120.200 -0.086 0.000 2.106 76 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 76 E C 1.822 178.411 176.600 -0.019 0.000 0.984 76 E CA 0.989 57.360 56.400 -0.047 0.000 0.806 76 E CB -0.396 29.299 29.700 -0.009 0.000 0.750 76 E HN 0.457 nan 8.360 nan 0.000 0.458 77 Y N 1.414 121.609 120.300 -0.175 0.000 2.224 77 Y HA -0.246 4.304 4.550 -0.000 0.000 0.289 77 Y C 1.994 177.809 175.900 -0.142 0.000 1.146 77 Y CA 1.507 59.538 58.100 -0.116 0.000 1.182 77 Y CB 0.133 38.458 38.460 -0.224 0.000 0.983 77 Y HN -0.018 nan 8.280 nan 0.000 0.524 78 Q N 0.219 119.919 119.800 -0.167 0.000 2.119 78 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 78 Q C 2.242 178.133 176.000 -0.182 0.000 0.972 78 Q CA 1.476 57.142 55.803 -0.229 0.000 0.847 78 Q CB -0.217 28.350 28.738 -0.286 0.000 0.903 78 Q HN 0.563 nan 8.270 nan 0.000 0.433 79 L N -0.449 120.688 121.223 -0.143 0.000 2.552 79 L HA 0.012 4.352 4.340 -0.000 0.000 0.227 79 L C 1.190 178.003 176.870 -0.096 0.000 1.146 79 L CA -0.247 54.531 54.840 -0.103 0.000 0.858 79 L CB -0.071 41.938 42.059 -0.084 0.000 0.969 79 L HN 0.267 nan 8.230 nan 0.000 0.451 80 c N 1.437 119.967 118.600 -0.116 0.000 4.028 80 c HA -0.237 4.333 4.570 -0.000 0.000 0.300 80 c C 0.586 174.641 174.090 -0.059 0.000 1.399 80 c CA 0.526 56.809 56.329 -0.076 0.000 2.051 80 c CB -2.227 40.242 42.510 -0.067 0.000 1.318 80 c HN 0.634 nan 8.230 nan 0.000 0.696 81 Q N 0.740 120.492 119.800 -0.080 0.000 2.284 81 Q HA 0.515 4.855 4.340 -0.000 0.000 0.269 81 Q C -2.366 173.537 176.000 -0.162 0.000 1.026 81 Q CA -1.011 54.721 55.803 -0.119 0.000 0.831 81 Q CB 2.798 31.485 28.738 -0.085 0.000 1.322 81 Q HN 0.376 nan 8.270 nan 0.000 0.419 82 P HA 0.025 nan 4.420 nan 0.000 0.274 82 P C -0.427 176.781 177.300 -0.153 0.000 1.237 82 P CA 0.012 62.931 63.100 -0.302 0.000 0.793 82 P CB 1.219 32.484 31.700 -0.726 0.000 0.977 83 Q N 0.276 120.030 119.800 -0.075 0.000 2.163 83 Q HA 0.023 4.363 4.340 -0.000 0.000 0.198 83 Q C 0.623 176.615 176.000 -0.014 0.000 0.954 83 Q CA 0.961 56.745 55.803 -0.033 0.000 0.851 83 Q CB 0.264 28.998 28.738 -0.007 0.000 0.928 83 Q HN 0.713 nan 8.270 nan 0.000 0.459 84 S N -2.381 113.322 115.700 0.006 0.000 2.636 84 S HA 0.207 4.677 4.470 -0.000 0.000 0.268 84 S C -0.055 174.608 174.600 0.106 0.000 1.159 84 S CA -0.865 57.359 58.200 0.041 0.000 0.815 84 S CB 1.132 64.356 63.200 0.040 0.000 1.130 84 S HN 0.109 nan 8.310 nan 0.000 0.471 85 K N 0.158 120.626 120.400 0.114 0.000 2.152 85 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 85 K C 0.595 177.277 176.600 0.136 0.000 1.048 85 K CA 2.060 58.436 56.287 0.150 0.000 0.933 85 K CB -0.556 31.998 32.500 0.090 0.000 0.721 85 K HN 0.617 nan 8.250 nan 0.000 0.447 86 D N 0.819 121.278 120.400 0.099 0.000 2.351 86 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 86 D C 1.322 177.690 176.300 0.114 0.000 0.968 86 D CA 0.915 54.966 54.000 0.084 0.000 0.899 86 D CB 0.075 40.908 40.800 0.056 0.000 0.907 86 D HN 0.413 nan 8.370 nan 0.000 0.514 87 Q N -0.054 119.850 119.800 0.173 0.000 2.444 87 Q HA 0.056 4.396 4.340 -0.000 0.000 0.206 87 Q C 0.210 176.383 176.000 0.288 0.000 0.948 87 Q CA -0.094 55.847 55.803 0.230 0.000 0.946 87 Q CB 0.741 29.628 28.738 0.247 0.000 1.027 87 Q HN 0.065 nan 8.270 nan 0.000 0.513 88 V N 1.632 121.661 119.914 0.192 0.000 2.617 88 V HA -0.127 3.993 4.120 -0.000 0.000 0.304 88 V C 1.122 177.231 176.094 0.025 0.000 1.040 88 V CA 0.721 62.968 62.300 -0.088 0.000 1.149 88 V CB 0.878 32.608 31.823 -0.155 0.000 0.914 88 V HN 0.250 nan 8.190 nan 0.000 0.487 89 R N 3.376 123.895 120.500 0.032 0.000 2.142 89 R HA 0.221 4.561 4.340 -0.000 0.000 0.204 89 R C -0.010 176.486 176.300 0.327 0.000 1.059 89 R CA 0.615 56.826 56.100 0.185 0.000 1.055 89 R CB 0.467 30.918 30.300 0.251 0.000 0.976 89 R HN 0.749 nan 8.270 nan 0.000 0.483 90 W N -0.042 121.194 121.300 -0.108 0.000 3.161 90 W HA 0.286 4.946 4.660 -0.000 0.000 0.314 90 W C -1.637 174.800 176.519 -0.136 0.000 1.245 90 W CA -0.627 56.661 57.345 -0.096 0.000 1.191 90 W CB 1.142 30.554 29.460 -0.080 0.000 1.392 90 W HN -0.105 nan 8.180 nan 0.000 0.568 91 Q N 2.127 121.580 119.800 -0.579 0.000 2.331 91 Q HA 0.314 4.654 4.340 -0.000 0.000 0.267 91 Q C -0.633 175.261 176.000 -0.177 0.000 1.006 91 Q CA -0.430 55.170 55.803 -0.337 0.000 0.818 91 Q CB 2.512 31.028 28.738 -0.371 0.000 1.276 91 Q HN 0.307 nan 8.270 nan 0.000 0.450 92 c N 3.573 122.166 118.600 -0.012 0.000 2.615 92 c HA 0.112 4.682 4.570 -0.000 0.000 0.503 92 c C 0.851 174.958 174.090 0.029 0.000 1.039 92 c CA -0.568 55.815 56.329 0.089 0.000 1.226 92 c CB -2.101 40.528 42.510 0.200 0.000 1.447 92 c HN 0.689 nan 8.230 nan 0.000 0.572 93 N N 0.387 119.076 118.700 -0.019 0.000 2.351 93 N HA 0.069 4.809 4.740 -0.000 0.000 0.254 93 N C -0.046 175.467 175.510 0.006 0.000 1.241 93 N CA -0.258 52.769 53.050 -0.037 0.000 0.883 93 N CB -0.053 38.375 38.487 -0.097 0.000 1.202 93 N HN 0.500 nan 8.380 nan 0.000 0.512 94 R N 0.836 121.372 120.500 0.060 0.000 2.653 94 R HA 0.282 4.622 4.340 -0.000 0.000 0.269 94 R C -1.986 174.395 176.300 0.134 0.000 1.603 94 R CA -1.106 55.042 56.100 0.081 0.000 1.671 94 R CB 1.343 31.698 30.300 0.093 0.000 1.300 94 R HN 0.094 nan 8.270 nan 0.000 0.668 95 P HA -0.096 nan 4.420 nan 0.000 0.225 95 P C 0.560 177.964 177.300 0.174 0.000 1.156 95 P CA 1.037 64.271 63.100 0.223 0.000 0.787 95 P CB 0.430 32.243 31.700 0.189 0.000 0.802 96 S N -1.722 114.007 115.700 0.049 0.000 2.624 96 S HA 0.541 5.011 4.470 -0.000 0.000 0.246 96 S C 0.709 175.301 174.600 -0.014 0.000 1.072 96 S CA -0.702 57.450 58.200 -0.080 0.000 1.045 96 S CB -0.576 62.557 63.200 -0.110 0.000 0.851 96 S HN 0.174 nan 8.310 nan 0.000 0.480 97 A N 2.027 124.896 122.820 0.082 0.000 2.584 97 A HA 0.197 4.517 4.320 -0.000 0.000 0.239 97 A C 1.254 178.750 177.584 -0.147 0.000 1.043 97 A CA 0.035 52.012 52.037 -0.100 0.000 0.756 97 A CB 0.097 18.944 19.000 -0.254 0.000 0.963 97 A HN 0.626 nan 8.150 nan 0.000 0.511 98 K N 1.038 121.311 120.400 -0.211 0.000 2.097 98 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 98 K C 1.497 178.055 176.600 -0.069 0.000 1.049 98 K CA 1.844 58.086 56.287 -0.076 0.000 0.933 98 K CB -0.194 32.301 32.500 -0.008 0.000 0.717 98 K HN 0.997 nan 8.250 nan 0.000 0.442 99 H N -1.184 117.929 119.070 0.072 0.000 2.548 99 H HA 0.244 4.800 4.556 -0.000 0.000 0.268 99 H C 0.734 176.048 175.328 -0.024 0.000 0.975 99 H CA 0.587 56.652 56.048 0.028 0.000 1.195 99 H CB 0.433 30.204 29.762 0.015 0.000 1.397 99 H HN 0.205 nan 8.280 nan 0.000 0.572 100 G N 0.845 109.555 108.800 -0.150 0.000 2.369 100 G HA2 0.031 3.991 3.960 -0.000 0.000 0.307 100 G HA3 0.031 3.991 3.960 -0.000 0.000 0.307 100 G C -3.233 171.273 174.900 -0.657 0.000 1.327 100 G CA -1.174 43.730 45.100 -0.326 0.000 0.963 100 G HN -0.013 nan 8.290 nan 0.000 0.590 101 P HA 0.312 nan 4.420 nan 0.000 0.266 101 P C -0.059 177.244 177.300 0.004 0.000 1.195 101 P CA 0.163 63.064 63.100 -0.332 0.000 0.768 101 P CB 0.772 32.417 31.700 -0.092 0.000 0.838 102 E N 2.801 123.084 120.200 0.138 0.000 2.413 102 E HA 0.058 4.408 4.350 -0.000 0.000 0.263 102 E C -0.287 176.406 176.600 0.156 0.000 1.015 102 E CA 0.498 57.029 56.400 0.220 0.000 0.916 102 E CB 0.193 30.057 29.700 0.273 0.000 0.947 102 E HN 0.184 nan 8.360 nan 0.000 0.440 103 K N 4.258 124.719 120.400 0.103 0.000 2.513 103 K HA 0.379 4.699 4.320 -0.000 0.000 0.251 103 K C -1.815 174.656 176.600 -0.215 0.000 0.939 103 K CA -0.912 55.354 56.287 -0.035 0.000 0.793 103 K CB 0.832 33.289 32.500 -0.071 0.000 1.241 103 K HN 0.467 nan 8.250 nan 0.000 0.431 104 L N 3.348 124.407 121.223 -0.274 0.000 2.262 104 L HA 0.433 4.773 4.340 -0.000 0.000 0.288 104 L C -1.222 175.460 176.870 -0.313 0.000 1.035 104 L CA 0.266 54.807 54.840 -0.497 0.000 0.820 104 L CB 1.495 43.296 42.059 -0.430 0.000 1.204 104 L HN 0.563 nan 8.230 nan 0.000 0.424 105 S N 3.886 119.400 115.700 -0.310 0.000 2.461 105 S HA 0.356 4.826 4.470 -0.000 0.000 0.322 105 S C -0.448 174.097 174.600 -0.092 0.000 1.063 105 S CA -0.425 57.683 58.200 -0.153 0.000 1.120 105 S CB 0.788 63.906 63.200 -0.136 0.000 0.968 105 S HN 0.631 nan 8.310 nan 0.000 0.467 106 E N 2.945 123.121 120.200 -0.041 0.000 2.109 106 E HA 0.252 4.602 4.350 -0.000 0.000 0.278 106 E C -0.443 176.103 176.600 -0.091 0.000 0.954 106 E CA -0.519 55.822 56.400 -0.099 0.000 0.779 106 E CB 0.606 30.234 29.700 -0.119 0.000 1.093 106 E HN 0.387 nan 8.360 nan 0.000 0.401 107 K N 4.161 124.466 120.400 -0.158 0.000 2.234 107 K HA 0.185 4.505 4.320 -0.000 0.000 0.282 107 K C -0.781 175.487 176.600 -0.554 0.000 1.039 107 K CA -0.507 55.569 56.287 -0.351 0.000 0.928 107 K CB 0.444 32.719 32.500 -0.374 0.000 1.039 107 K HN 0.461 nan 8.250 nan 0.000 0.470 108 F N 4.910 124.499 119.950 -0.602 0.000 2.640 108 F HA 0.066 4.593 4.527 -0.000 0.000 0.354 108 F C 0.499 176.106 175.800 -0.321 0.000 1.213 108 F CA -0.134 57.425 58.000 -0.736 0.000 1.314 108 F CB 0.002 38.580 39.000 -0.703 0.000 1.679 108 F HN 0.451 nan 8.300 nan 0.000 0.622 109 Q N -0.628 119.094 119.800 -0.129 0.000 2.230 109 Q HA 0.359 4.699 4.340 -0.000 0.000 0.248 109 Q C 1.158 177.127 176.000 -0.051 0.000 0.915 109 Q CA -0.876 54.886 55.803 -0.070 0.000 0.900 109 Q CB 1.482 30.185 28.738 -0.059 0.000 1.229 109 Q HN 0.241 nan 8.270 nan 0.000 0.439 110 R N 1.359 121.745 120.500 -0.191 0.000 2.090 110 R HA 0.106 4.446 4.340 -0.000 0.000 0.228 110 R C -0.616 175.307 176.300 -0.628 0.000 1.110 110 R CA 1.369 57.186 56.100 -0.471 0.000 0.973 110 R CB 0.230 30.105 30.300 -0.709 0.000 0.869 110 R HN 0.619 nan 8.270 nan 0.000 0.440 111 F N -1.897 118.035 119.950 -0.029 0.000 2.576 111 F HA 0.490 5.017 4.527 -0.000 0.000 0.313 111 F C -0.047 175.737 175.800 -0.026 0.000 1.078 111 F CA -0.892 57.086 58.000 -0.037 0.000 0.921 111 F CB 2.101 41.086 39.000 -0.026 0.000 1.232 111 F HN -0.276 nan 8.300 nan 0.000 0.459 112 T N 2.083 116.756 114.554 0.199 0.000 2.900 112 T HA 0.525 4.875 4.350 -0.000 0.000 0.295 112 T C -2.095 172.670 174.700 0.109 0.000 1.044 112 T CA -1.664 60.511 62.100 0.124 0.000 0.995 112 T CB 1.714 70.636 68.868 0.090 0.000 1.072 112 T HN 0.462 nan 8.240 nan 0.000 0.473 113 P HA 0.246 nan 4.420 nan 0.000 0.255 113 P C -0.369 177.032 177.300 0.168 0.000 1.248 113 P CA -0.048 63.114 63.100 0.102 0.000 0.807 113 P CB 0.020 31.774 31.700 0.090 0.000 1.150 114 F N 2.823 122.773 119.950 -0.000 0.000 2.347 114 F HA 0.312 4.839 4.527 -0.000 0.000 0.366 114 F C 0.643 176.439 175.800 -0.007 0.000 1.107 114 F CA -1.007 56.992 58.000 -0.001 0.000 1.058 114 F CB 0.659 39.661 39.000 0.002 0.000 1.236 114 F HN -0.256 nan 8.300 nan 0.000 0.456 115 T N 3.385 117.672 114.554 -0.445 0.000 2.856 115 T HA 0.430 4.780 4.350 -0.000 0.000 0.306 115 T C 1.069 175.457 174.700 -0.521 0.000 1.062 115 T CA 0.156 62.047 62.100 -0.349 0.000 1.083 115 T CB 1.180 69.887 68.868 -0.268 0.000 0.984 115 T HN 0.864 nan 8.240 nan 0.000 0.542 116 L N -1.742 119.306 121.223 -0.291 0.000 2.198 116 L HA -0.129 4.211 4.340 -0.000 0.000 0.476 116 L C 1.281 178.137 176.870 -0.023 0.000 0.710 116 L CA 1.158 55.870 54.840 -0.214 0.000 3.209 116 L CB -2.237 39.643 42.059 -0.297 0.000 0.666 116 L HN 0.991 nan 8.230 nan 0.000 0.766 117 G N 0.445 109.270 108.800 0.041 0.000 2.547 117 G HA2 0.488 4.448 3.960 -0.000 0.000 0.291 117 G HA3 0.488 4.448 3.960 -0.000 0.000 0.291 117 G C -0.681 174.178 174.900 -0.068 0.000 1.211 117 G CA 0.090 45.244 45.100 0.090 0.000 0.950 117 G HN 0.049 nan 8.290 nan 0.000 0.504 118 K N -0.328 119.969 120.400 -0.170 0.000 2.156 118 K HA 0.419 4.739 4.320 -0.000 0.000 0.254 118 K C -0.303 175.892 176.600 -0.675 0.000 0.950 118 K CA -0.413 55.587 56.287 -0.479 0.000 0.849 118 K CB 1.348 33.398 32.500 -0.750 0.000 1.100 118 K HN 0.480 nan 8.250 nan 0.000 0.434 119 E N 2.738 122.528 120.200 -0.683 0.000 2.179 119 E HA 0.341 4.691 4.350 -0.000 0.000 0.275 119 E C -0.940 175.127 176.600 -0.888 0.000 0.945 119 E CA -0.674 55.383 56.400 -0.571 0.000 0.792 119 E CB 1.093 30.630 29.700 -0.272 0.000 1.125 119 E HN 0.352 nan 8.360 nan 0.000 0.397 120 F N 1.482 121.179 119.950 -0.421 0.000 2.508 120 F HA 0.440 4.967 4.527 -0.000 0.000 0.325 120 F C 0.272 175.922 175.800 -0.250 0.000 1.090 120 F CA -0.885 56.813 58.000 -0.502 0.000 0.945 120 F CB 1.563 40.210 39.000 -0.588 0.000 1.156 120 F HN 0.052 nan 8.300 nan 0.000 0.463 121 K N 1.725 122.188 120.400 0.105 0.000 2.378 121 K HA 0.316 4.636 4.320 -0.000 0.000 0.252 121 K C -0.924 175.773 176.600 0.160 0.000 0.931 121 K CA -1.034 55.238 56.287 -0.025 0.000 0.794 121 K CB 2.120 34.395 32.500 -0.375 0.000 1.181 121 K HN 0.599 nan 8.250 nan 0.000 0.425 122 E N 0.521 120.779 120.200 0.097 0.000 2.608 122 E HA -0.055 4.295 4.350 -0.000 0.000 0.259 122 E C 0.800 177.534 176.600 0.222 0.000 0.951 122 E CA 0.946 57.418 56.400 0.120 0.000 0.945 122 E CB 0.113 29.846 29.700 0.055 0.000 0.916 122 E HN 0.907 nan 8.360 nan 0.000 0.477 123 G N 2.749 111.644 108.800 0.159 0.000 2.159 123 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 123 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 123 G C -0.052 174.845 174.900 -0.004 0.000 0.977 123 G CA -0.037 45.112 45.100 0.082 0.000 0.652 123 G HN 0.719 nan 8.290 nan 0.000 0.531 124 H N -0.178 118.894 119.070 0.003 0.000 2.616 124 H HA 0.662 5.218 4.556 0.000 0.000 0.353 124 H C -0.524 174.653 175.328 -0.252 0.000 1.170 124 H CA -0.119 55.849 56.048 -0.132 0.000 1.212 124 H CB 2.021 31.713 29.762 -0.117 0.000 1.653 124 H HN 0.177 nan 8.280 nan 0.000 0.537 125 S N 0.844 116.272 115.700 -0.453 0.000 2.568 125 S HA 0.491 4.961 4.470 -0.000 0.000 0.302 125 S C -1.293 172.606 174.600 -1.168 0.000 1.082 125 S CA -0.643 57.196 58.200 -0.601 0.000 1.009 125 S CB 1.040 63.939 63.200 -0.502 0.000 1.069 125 S HN 0.365 nan 8.310 nan 0.000 0.500 126 Y N 0.283 120.241 120.300 -0.571 0.000 2.545 126 Y HA 0.589 5.139 4.550 0.000 0.000 0.348 126 Y C -1.110 174.333 175.900 -0.762 0.000 1.002 126 Y CA -0.945 56.883 58.100 -0.453 0.000 1.039 126 Y CB 1.350 39.897 38.460 0.145 0.000 1.271 126 Y HN 0.587 nan 8.280 nan 0.000 0.467 127 Y N 0.843 121.157 120.300 0.024 0.000 2.373 127 Y HA 0.538 5.088 4.550 -0.000 0.000 0.336 127 Y C -1.319 174.565 175.900 -0.026 0.000 0.979 127 Y CA -1.342 56.767 58.100 0.014 0.000 1.080 127 Y CB 1.410 39.871 38.460 0.002 0.000 1.190 127 Y HN 0.460 nan 8.280 nan 0.000 0.446 128 Y N 3.874 124.504 120.300 0.549 0.000 2.446 128 Y HA 0.738 5.288 4.550 -0.000 0.000 0.338 128 Y C 0.108 176.385 175.900 0.628 0.000 1.055 128 Y CA -1.329 57.069 58.100 0.496 0.000 1.101 128 Y CB 1.793 40.508 38.460 0.424 0.000 1.221 128 Y HN 0.483 nan 8.280 nan 0.000 0.460 129 I N -0.812 120.134 120.570 0.625 0.000 2.969 129 I HA 0.896 5.066 4.170 -0.000 0.000 0.307 129 I C -0.777 175.649 176.117 0.515 0.000 1.149 129 I CA -0.929 60.720 61.300 0.581 0.000 1.008 129 I CB 2.555 40.764 38.000 0.349 0.000 1.232 129 I HN 0.529 nan 8.210 nan 0.000 0.435 130 S N 2.382 118.394 115.700 0.519 0.000 2.677 130 S HA 0.736 5.206 4.470 -0.000 0.000 0.304 130 S C -0.846 173.994 174.600 0.401 0.000 1.108 130 S CA -0.914 57.511 58.200 0.375 0.000 0.944 130 S CB 2.134 65.458 63.200 0.208 0.000 1.127 130 S HN 0.646 nan 8.310 nan 0.000 0.511 131 K N 1.338 122.001 120.400 0.439 0.000 2.468 131 K HA 0.569 4.889 4.320 -0.000 0.000 0.252 131 K C -3.154 173.672 176.600 0.376 0.000 0.932 131 K CA -2.208 54.296 56.287 0.361 0.000 0.794 131 K CB 2.080 34.770 32.500 0.317 0.000 1.241 131 K HN 0.477 nan 8.250 nan 0.000 0.428 132 P HA 0.246 nan 4.420 nan 0.000 0.276 132 P C 0.668 177.941 177.300 -0.045 0.000 1.230 132 P CA -0.231 62.903 63.100 0.056 0.000 0.776 132 P CB 0.751 32.476 31.700 0.042 0.000 0.888 133 I N 2.275 122.728 120.570 -0.195 0.000 2.286 133 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 133 I C 1.718 177.600 176.117 -0.391 0.000 1.104 133 I CA 1.337 62.442 61.300 -0.325 0.000 1.397 133 I CB -0.408 37.303 38.000 -0.480 0.000 1.072 133 I HN 0.488 nan 8.210 nan 0.000 0.417 134 H N -1.097 117.943 119.070 -0.050 0.000 3.583 134 H HA 0.314 4.870 4.556 -0.000 0.000 0.251 134 H C 0.508 175.831 175.328 -0.008 0.000 1.060 134 H CA -0.152 55.880 56.048 -0.027 0.000 1.159 134 H CB 0.362 30.100 29.762 -0.040 0.000 1.496 134 H HN 0.291 nan 8.280 nan 0.000 0.540 135 Q N 0.905 120.755 119.800 0.082 0.000 2.382 135 Q HA 0.119 4.459 4.340 -0.000 0.000 0.229 135 Q C -0.222 175.844 176.000 0.109 0.000 1.006 135 Q CA -0.345 55.506 55.803 0.080 0.000 0.916 135 Q CB 1.308 30.065 28.738 0.032 0.000 1.235 135 Q HN 0.279 nan 8.270 nan 0.000 0.512 136 H N 0.750 119.850 119.070 0.050 0.000 2.722 136 H HA 0.023 4.579 4.556 -0.000 0.000 0.328 136 H C -0.715 174.656 175.328 0.072 0.000 1.067 136 H CA 0.030 56.111 56.048 0.055 0.000 1.447 136 H CB 0.591 30.379 29.762 0.042 0.000 1.469 136 H HN 0.464 nan 8.280 nan 0.000 0.544 137 E N 3.847 123.746 120.200 -0.502 0.000 2.104 137 E HA -0.021 4.329 4.350 -0.000 0.000 0.278 137 E C -0.343 175.936 176.600 -0.535 0.000 1.127 137 E CA -0.407 55.797 56.400 -0.326 0.000 0.897 137 E CB 0.307 29.916 29.700 -0.152 0.000 1.043 137 E HN 0.830 nan 8.360 nan 0.000 0.410 138 D N 4.690 124.946 120.400 -0.239 0.000 2.395 138 D HA 0.113 4.753 4.640 -0.000 0.000 0.213 138 D C 0.165 176.453 176.300 -0.020 0.000 1.110 138 D CA -0.217 53.729 54.000 -0.091 0.000 0.835 138 D CB 0.342 41.193 40.800 0.086 0.000 0.965 138 D HN 0.224 nan 8.370 nan 0.000 0.505 139 R N -0.822 119.660 120.500 -0.030 0.000 2.664 139 R HA 0.315 4.655 4.340 -0.000 0.000 0.260 139 R C -1.929 174.372 176.300 0.002 0.000 1.062 139 R CA -0.719 55.381 56.100 -0.001 0.000 0.902 139 R CB 1.511 31.817 30.300 0.011 0.000 1.258 139 R HN 0.119 nan 8.270 nan 0.000 0.465 140 c N 5.583 124.187 118.600 0.006 0.000 2.415 140 c HA 0.505 5.075 4.570 -0.000 0.000 0.369 140 c C -0.198 173.908 174.090 0.027 0.000 1.279 140 c CA -0.419 55.920 56.329 0.016 0.000 1.886 140 c CB -0.757 41.746 42.510 -0.011 0.000 2.468 140 c HN 0.571 nan 8.230 nan 0.000 0.553 141 L N 8.198 129.445 121.223 0.040 0.000 2.280 141 L HA 0.644 4.984 4.340 -0.000 0.000 0.287 141 L C 0.368 177.381 176.870 0.239 0.000 1.023 141 L CA -0.144 54.666 54.840 -0.050 0.000 0.819 141 L CB 0.488 42.337 42.059 -0.349 0.000 1.212 141 L HN 0.854 nan 8.230 nan 0.000 0.420 142 R N 3.386 124.077 120.500 0.318 0.000 2.766 142 R HA 0.870 5.210 4.340 -0.000 0.000 0.270 142 R C -2.037 174.576 176.300 0.523 0.000 1.035 142 R CA -1.058 55.352 56.100 0.517 0.000 0.911 142 R CB 2.069 32.512 30.300 0.239 0.000 1.243 142 R HN 0.319 nan 8.270 nan 0.000 0.460 143 L N 0.603 122.252 121.223 0.710 0.000 2.526 143 L HA 0.492 4.832 4.340 -0.000 0.000 0.263 143 L C -1.584 175.568 176.870 0.470 0.000 0.943 143 L CA -0.387 54.714 54.840 0.435 0.000 0.859 143 L CB 2.265 44.560 42.059 0.393 0.000 1.313 143 L HN 0.806 nan 8.230 nan 0.000 0.406 144 K N 4.069 124.604 120.400 0.224 0.000 2.206 144 K HA 0.794 5.114 4.320 -0.000 0.000 0.264 144 K C -1.751 174.784 176.600 -0.108 0.000 0.967 144 K CA -0.634 55.629 56.287 -0.041 0.000 0.844 144 K CB 1.625 34.091 32.500 -0.058 0.000 1.099 144 K HN 0.511 nan 8.250 nan 0.000 0.441 145 V N 3.552 123.369 119.914 -0.161 0.000 2.409 145 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 145 V C -0.536 175.458 176.094 -0.166 0.000 1.020 145 V CA -0.751 61.442 62.300 -0.179 0.000 0.848 145 V CB 1.657 33.379 31.823 -0.169 0.000 0.990 145 V HN 0.840 nan 8.190 nan 0.000 0.430 146 T N 4.410 118.865 114.554 -0.165 0.000 2.771 146 T HA 0.496 4.846 4.350 -0.000 0.000 0.281 146 T C -0.173 174.458 174.700 -0.116 0.000 0.982 146 T CA -0.340 61.715 62.100 -0.076 0.000 0.978 146 T CB 1.613 70.490 68.868 0.014 0.000 0.930 146 T HN 0.346 nan 8.240 nan 0.000 0.447 147 V N 5.299 125.201 119.914 -0.019 0.000 2.406 147 V HA 0.255 4.375 4.120 -0.000 0.000 0.272 147 V C 0.633 176.669 176.094 -0.096 0.000 1.043 147 V CA -0.971 61.281 62.300 -0.080 0.000 0.915 147 V CB 0.502 32.401 31.823 0.128 0.000 0.988 147 V HN 0.848 nan 8.190 nan 0.000 0.466 148 K N 5.706 125.937 120.400 -0.282 0.000 2.380 148 K HA 0.362 4.682 4.320 -0.000 0.000 0.267 148 K C -0.041 176.557 176.600 -0.003 0.000 0.990 148 K CA -0.338 55.890 56.287 -0.099 0.000 0.946 148 K CB 0.825 33.242 32.500 -0.137 0.000 0.937 148 K HN 0.427 nan 8.250 nan 0.000 0.491 149 I N 0.000 120.596 120.570 0.044 0.000 2.984 149 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 149 I CA 0.000 61.320 61.300 0.033 0.000 1.566 149 I CB 0.000 38.021 38.000 0.036 0.000 1.214 149 I HN 0.000 nan 8.210 nan 0.000 0.494