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 3mbw_1_B DATA FIRST_RESID 19 DATA SEQUENCE DRHTVFWNSS NPKFRNEDYT IHVQLNDYVD IIcPHYEXXX VADAAMEQYI DATA SEQUENCE LYLVEHEEYQ LcQPQSKDQV RWQcNRPSAK HGPEKLSEKF QRFTPFTLGK DATA SEQUENCE EFKEGHSYYY ISKPIHQHED RcLRLKVTVS 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 19 D HA 0.000 nan 4.640 nan 0.000 0.175 19 D C 0.000 176.385 176.300 0.141 0.000 2.045 19 D CA 0.000 54.049 54.000 0.081 0.000 0.868 19 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 20 R N 0.667 121.204 120.500 0.061 0.000 2.686 20 R HA 0.662 5.002 4.340 -0.001 0.000 0.286 20 R C -1.143 175.134 176.300 -0.039 0.000 0.969 20 R CA -0.750 55.426 56.100 0.127 0.000 0.898 20 R CB 1.325 31.724 30.300 0.164 0.000 1.183 20 R HN 0.294 nan 8.270 nan 0.000 0.456 21 H N 0.667 119.731 119.070 -0.010 0.000 2.581 21 H HA 0.274 4.830 4.556 -0.000 0.000 0.308 21 H C -0.537 174.756 175.328 -0.058 0.000 1.040 21 H CA -0.461 55.563 56.048 -0.040 0.000 1.231 21 H CB 1.561 31.273 29.762 -0.084 0.000 1.396 21 H HN 0.502 nan 8.280 nan 0.000 0.467 22 T N 3.529 118.100 114.554 0.028 0.000 2.832 22 T HA 0.340 4.690 4.350 -0.001 0.000 0.296 22 T C 0.062 174.733 174.700 -0.047 0.000 0.968 22 T CA -0.477 61.567 62.100 -0.094 0.000 1.107 22 T CB 0.454 69.224 68.868 -0.164 0.000 0.916 22 T HN 0.272 nan 8.240 nan 0.000 0.517 23 V N 4.695 124.549 119.914 -0.100 0.000 2.398 23 V HA 0.326 4.446 4.120 -0.001 0.000 0.282 23 V C -0.836 175.338 176.094 0.133 0.000 1.014 23 V CA -0.894 61.477 62.300 0.119 0.000 0.838 23 V CB 0.612 32.522 31.823 0.145 0.000 1.018 23 V HN 0.820 nan 8.190 nan 0.000 0.432 24 F N 3.839 123.972 119.950 0.306 0.000 2.423 24 F HA 0.248 4.775 4.527 -0.000 0.000 0.356 24 F C 0.539 176.570 175.800 0.386 0.000 1.170 24 F CA -0.265 57.904 58.000 0.281 0.000 1.163 24 F CB 0.542 39.649 39.000 0.178 0.000 1.318 24 F HN 0.536 nan 8.300 nan 0.000 0.569 25 W N 7.597 129.087 121.300 0.317 0.000 2.510 25 W HA 0.145 4.806 4.660 0.002 0.000 0.388 25 W C -0.592 175.944 176.519 0.027 0.000 1.092 25 W CA -0.207 57.219 57.345 0.135 0.000 1.562 25 W CB -0.042 29.464 29.460 0.077 0.000 1.603 25 W HN 0.662 nan 8.180 nan 0.000 0.396 26 N N 0.534 119.208 118.700 -0.044 0.000 2.598 26 N HA 0.073 4.813 4.740 -0.001 0.000 0.263 26 N C 0.202 175.631 175.510 -0.134 0.000 1.254 26 N CA -0.133 52.954 53.050 0.063 0.000 0.863 26 N CB 0.741 39.355 38.487 0.213 0.000 1.586 26 N HN -0.032 nan 8.380 nan 0.000 0.491 27 S N -0.022 115.674 115.700 -0.006 0.000 2.419 27 S HA -0.136 4.333 4.470 -0.001 0.000 0.233 27 S C 1.168 175.774 174.600 0.011 0.000 1.016 27 S CA 1.261 59.447 58.200 -0.022 0.000 0.974 27 S CB -0.648 62.599 63.200 0.078 0.000 0.786 27 S HN 0.520 nan 8.310 nan 0.000 0.492 28 S N 1.897 117.621 115.700 0.040 0.000 2.555 28 S HA 0.143 4.613 4.470 -0.001 0.000 0.230 28 S C 0.612 175.223 174.600 0.019 0.000 0.978 28 S CA -0.011 58.207 58.200 0.029 0.000 0.934 28 S CB -0.567 62.652 63.200 0.031 0.000 0.766 28 S HN 0.583 nan 8.310 nan 0.000 0.533 29 N N 2.597 121.326 118.700 0.048 0.000 2.420 29 N HA 0.138 4.878 4.740 -0.001 0.000 0.262 29 N C -1.608 173.923 175.510 0.035 0.000 1.144 29 N CA -1.941 51.153 53.050 0.074 0.000 0.952 29 N CB 1.283 39.913 38.487 0.237 0.000 1.081 29 N HN 0.043 nan 8.380 nan 0.000 0.480 30 P HA -0.079 nan 4.420 nan 0.000 0.226 30 P C 0.405 177.619 177.300 -0.144 0.000 1.153 30 P CA 0.969 64.031 63.100 -0.064 0.000 0.777 30 P CB 0.431 32.094 31.700 -0.062 0.000 0.794 31 K N -1.089 119.125 120.400 -0.311 0.000 2.283 31 K HA -0.052 4.268 4.320 -0.001 0.000 0.202 31 K C 1.619 177.796 176.600 -0.706 0.000 1.048 31 K CA 1.062 56.949 56.287 -0.668 0.000 0.948 31 K CB -0.424 31.303 32.500 -1.289 0.000 0.742 31 K HN 0.183 nan 8.250 nan 0.000 0.458 32 F N 0.589 120.298 119.950 -0.402 0.000 2.664 32 F HA 0.100 4.627 4.527 -0.001 0.000 0.296 32 F C 2.157 177.874 175.800 -0.139 0.000 1.125 32 F CA 0.308 58.164 58.000 -0.241 0.000 1.444 32 F CB 0.080 38.914 39.000 -0.276 0.000 1.114 32 F HN -0.153 nan 8.300 nan 0.000 0.576 33 R N 0.375 120.895 120.500 0.033 0.000 2.193 33 R HA -0.147 4.192 4.340 -0.001 0.000 0.229 33 R C 1.777 178.084 176.300 0.010 0.000 1.110 33 R CA 1.299 57.411 56.100 0.019 0.000 0.988 33 R CB -0.740 29.562 30.300 0.003 0.000 0.871 33 R HN 0.444 nan 8.270 nan 0.000 0.458 34 N N 0.757 119.456 118.700 -0.002 0.000 2.270 34 N HA -0.014 4.726 4.740 -0.001 0.000 0.198 34 N C -0.117 175.406 175.510 0.022 0.000 1.117 34 N CA 0.334 53.388 53.050 0.007 0.000 0.845 34 N CB -0.007 38.481 38.487 0.002 0.000 0.980 34 N HN 0.200 nan 8.380 nan 0.000 0.486 35 E N -0.194 120.024 120.200 0.031 0.000 2.883 35 E HA -0.194 4.155 4.350 -0.001 0.000 0.271 35 E C -1.098 175.535 176.600 0.055 0.000 1.049 35 E CA 1.364 57.785 56.400 0.034 0.000 0.817 35 E CB -2.005 27.694 29.700 -0.002 0.000 1.407 35 E HN 1.049 nan 8.360 nan 0.000 0.434 36 D N -0.729 119.722 120.400 0.084 0.000 2.952 36 D HA 0.064 4.704 4.640 -0.001 0.000 0.373 36 D C -0.392 176.003 176.300 0.159 0.000 1.360 36 D CA -0.484 53.602 54.000 0.145 0.000 0.788 36 D CB -0.828 40.044 40.800 0.120 0.000 1.192 36 D HN 0.322 nan 8.370 nan 0.000 0.462 37 Y N 1.388 121.649 120.300 -0.065 0.000 2.480 37 Y HA 0.331 4.881 4.550 -0.000 0.000 0.341 37 Y C -0.636 175.216 175.900 -0.081 0.000 1.031 37 Y CA 0.057 58.039 58.100 -0.198 0.000 1.295 37 Y CB 0.595 38.699 38.460 -0.593 0.000 1.162 37 Y HN -0.039 nan 8.280 nan 0.000 0.523 38 T N 7.948 122.545 114.554 0.072 0.000 2.879 38 T HA 0.417 4.767 4.350 -0.001 0.000 0.290 38 T C -0.643 173.940 174.700 -0.196 0.000 0.993 38 T CA -0.626 61.404 62.100 -0.117 0.000 0.975 38 T CB 1.145 69.976 68.868 -0.062 0.000 0.981 38 T HN 0.626 nan 8.240 nan 0.000 0.439 39 I N -0.221 120.130 120.570 -0.365 0.000 2.474 39 I HA 0.601 4.770 4.170 -0.001 0.000 0.294 39 I C -0.608 175.241 176.117 -0.446 0.000 1.005 39 I CA -0.873 60.248 61.300 -0.297 0.000 1.113 39 I CB 1.525 39.334 38.000 -0.318 0.000 1.289 39 I HN 0.564 nan 8.210 nan 0.000 0.436 40 H N 5.745 124.723 119.070 -0.154 0.000 2.504 40 H HA 0.591 5.147 4.556 -0.000 0.000 0.322 40 H C -0.405 174.815 175.328 -0.180 0.000 1.055 40 H CA -0.667 55.290 56.048 -0.152 0.000 1.231 40 H CB 2.235 31.955 29.762 -0.070 0.000 1.417 40 H HN 0.693 nan 8.280 nan 0.000 0.472 41 V N 1.465 121.246 119.914 -0.222 0.000 3.046 41 V HA 0.486 4.606 4.120 -0.001 0.000 0.316 41 V C -0.397 175.629 176.094 -0.113 0.000 1.104 41 V CA -0.977 61.154 62.300 -0.282 0.000 1.006 41 V CB 2.448 33.812 31.823 -0.765 0.000 1.058 41 V HN 0.723 nan 8.190 nan 0.000 0.440 42 Q N 2.390 122.164 119.800 -0.044 0.000 2.297 42 Q HA 0.502 4.842 4.340 -0.001 0.000 0.268 42 Q C -0.737 175.260 176.000 -0.005 0.000 1.045 42 Q CA -0.990 54.810 55.803 -0.004 0.000 0.861 42 Q CB 1.962 30.714 28.738 0.022 0.000 1.344 42 Q HN 0.740 nan 8.270 nan 0.000 0.452 43 L N 2.112 123.346 121.223 0.018 0.000 2.506 43 L HA -0.052 4.288 4.340 -0.001 0.000 0.281 43 L C 0.025 176.894 176.870 -0.002 0.000 1.228 43 L CA 1.174 56.031 54.840 0.028 0.000 0.850 43 L CB -0.662 41.413 42.059 0.026 0.000 1.110 43 L HN 0.899 nan 8.230 nan 0.000 0.496 44 N N 1.032 119.719 118.700 -0.023 0.000 2.800 44 N HA -0.191 4.549 4.740 -0.001 0.000 0.250 44 N C -0.846 174.520 175.510 -0.241 0.000 1.078 44 N CA 1.103 54.087 53.050 -0.110 0.000 0.804 44 N CB -0.973 37.475 38.487 -0.065 0.000 1.135 44 N HN 0.613 nan 8.380 nan 0.000 0.565 45 D N -0.926 119.377 120.400 -0.161 0.000 2.277 45 D HA 0.420 5.060 4.640 -0.001 0.000 0.250 45 D C -0.051 176.128 176.300 -0.201 0.000 1.032 45 D CA -0.155 53.758 54.000 -0.145 0.000 0.947 45 D CB 0.535 41.380 40.800 0.074 0.000 1.159 45 D HN 0.076 nan 8.370 nan 0.000 0.460 46 Y N -0.285 120.094 120.300 0.133 0.000 2.361 46 Y HA 0.518 5.068 4.550 -0.001 0.000 0.332 46 Y C 0.012 175.977 175.900 0.108 0.000 1.101 46 Y CA -1.033 57.133 58.100 0.111 0.000 1.137 46 Y CB 1.134 39.622 38.460 0.048 0.000 1.207 46 Y HN -0.023 nan 8.280 nan 0.000 0.463 47 V N 3.520 123.560 119.914 0.210 0.000 2.357 47 V HA 0.235 4.354 4.120 -0.001 0.000 0.284 47 V C -0.902 175.208 176.094 0.027 0.000 1.018 47 V CA -0.930 61.404 62.300 0.057 0.000 0.841 47 V CB 1.219 33.019 31.823 -0.039 0.000 0.991 47 V HN 0.699 nan 8.190 nan 0.000 0.437 48 D N 5.880 126.277 120.400 -0.006 0.000 2.443 48 D HA 0.392 5.032 4.640 -0.001 0.000 0.221 48 D C -0.116 176.123 176.300 -0.102 0.000 1.097 48 D CA -0.013 53.944 54.000 -0.072 0.000 0.865 48 D CB 1.744 42.489 40.800 -0.091 0.000 1.034 48 D HN 0.368 nan 8.370 nan 0.000 0.511 49 I N 3.002 123.510 120.570 -0.103 0.000 2.291 49 I HA 0.186 4.356 4.170 -0.001 0.000 0.292 49 I C 0.292 176.396 176.117 -0.021 0.000 1.064 49 I CA -0.584 60.693 61.300 -0.038 0.000 1.269 49 I CB 0.576 38.521 38.000 -0.091 0.000 1.418 49 I HN 0.082 nan 8.210 nan 0.000 0.485 50 I N 6.441 127.000 120.570 -0.018 0.000 2.301 50 I HA 0.146 4.316 4.170 -0.001 0.000 0.292 50 I C 0.380 176.608 176.117 0.185 0.000 1.046 50 I CA 0.152 61.452 61.300 0.001 0.000 1.282 50 I CB 0.559 38.435 38.000 -0.207 0.000 1.409 50 I HN 0.609 nan 8.210 nan 0.000 0.484 51 c N 7.578 126.294 118.600 0.193 0.000 2.745 51 c HA 0.174 4.744 4.570 -0.001 0.000 0.387 51 c C -1.814 172.448 174.090 0.288 0.000 1.312 51 c CA -0.630 55.861 56.329 0.269 0.000 2.204 51 c CB -0.682 41.976 42.510 0.247 0.000 2.686 51 c HN 0.513 nan 8.230 nan 0.000 0.705 52 P HA 0.100 nan 4.420 nan 0.000 0.268 52 P C -0.547 176.821 177.300 0.114 0.000 1.205 52 P CA 0.672 63.883 63.100 0.184 0.000 0.771 52 P CB 0.251 32.121 31.700 0.284 0.000 0.858 53 H N 2.138 121.036 119.070 -0.287 0.000 2.865 53 H HA 0.388 4.944 4.556 -0.001 0.000 0.362 53 H C -1.251 173.773 175.328 -0.507 0.000 1.114 53 H CA -0.370 55.549 56.048 -0.215 0.000 1.208 53 H CB 1.059 30.790 29.762 -0.052 0.000 1.727 53 H HN 0.348 nan 8.280 nan 0.000 0.534 54 Y N 1.484 121.465 120.300 -0.531 0.000 2.634 54 Y HA 0.369 4.918 4.550 -0.001 0.000 0.340 54 Y C 0.175 175.881 175.900 -0.324 0.000 1.058 54 Y CA -0.662 57.265 58.100 -0.289 0.000 1.081 54 Y CB 2.086 40.442 38.460 -0.174 0.000 1.295 54 Y HN 0.644 nan 8.280 nan 0.000 0.487 60 A N 2.039 124.797 122.820 -0.102 0.000 2.492 60 A HA 0.466 4.786 4.320 -0.001 0.000 0.254 60 A C 0.795 178.280 177.584 -0.165 0.000 1.091 60 A CA 0.502 52.474 52.037 -0.107 0.000 0.768 60 A CB -0.196 18.755 19.000 -0.082 0.000 1.028 60 A HN 0.987 nan 8.150 nan 0.000 0.498 61 D N 2.683 123.001 120.400 -0.137 0.000 2.271 61 D HA -0.173 4.467 4.640 -0.001 0.000 0.207 61 D C 1.793 178.003 176.300 -0.150 0.000 0.983 61 D CA 1.707 55.619 54.000 -0.148 0.000 0.878 61 D CB 0.091 40.833 40.800 -0.096 0.000 0.920 61 D HN 0.675 nan 8.370 nan 0.000 0.479 62 A N 0.983 123.728 122.820 -0.125 0.000 1.943 62 A HA 0.259 4.578 4.320 -0.001 0.000 0.213 62 A C 2.274 179.782 177.584 -0.126 0.000 1.181 62 A CA 0.964 52.939 52.037 -0.105 0.000 0.653 62 A CB -0.141 18.817 19.000 -0.070 0.000 0.833 62 A HN 0.197 nan 8.150 nan 0.000 0.451 63 A N -0.619 122.111 122.820 -0.150 0.000 2.168 63 A HA 0.242 4.561 4.320 -0.001 0.000 0.215 63 A C 1.115 178.550 177.584 -0.248 0.000 1.152 63 A CA 0.171 52.119 52.037 -0.149 0.000 0.716 63 A CB -0.596 18.334 19.000 -0.117 0.000 0.794 63 A HN 0.515 nan 8.150 nan 0.000 0.465 64 M N 1.889 121.240 119.600 -0.415 0.000 2.292 64 M HA 0.072 4.552 4.480 -0.001 0.000 0.342 64 M C -0.416 175.732 176.300 -0.253 0.000 1.538 64 M CA 0.305 55.197 55.300 -0.680 0.000 1.163 64 M CB 0.127 32.280 32.600 -0.744 0.000 1.823 64 M HN 0.282 nan 8.290 nan 0.000 0.462 65 E N 3.501 123.679 120.200 -0.036 0.000 2.376 65 E HA 0.063 4.412 4.350 -0.001 0.000 0.266 65 E C -0.613 175.852 176.600 -0.225 0.000 1.009 65 E CA 0.395 56.710 56.400 -0.141 0.000 0.902 65 E CB 0.604 30.316 29.700 0.019 0.000 0.972 65 E HN 0.532 nan 8.360 nan 0.000 0.439 66 Q N 2.254 121.742 119.800 -0.521 0.000 2.289 66 Q HA 0.377 4.717 4.340 -0.001 0.000 0.270 66 Q C -1.455 174.242 176.000 -0.505 0.000 1.038 66 Q CA -0.562 55.039 55.803 -0.337 0.000 0.812 66 Q CB 1.671 30.316 28.738 -0.155 0.000 1.300 66 Q HN 0.496 nan 8.270 nan 0.000 0.427 67 Y N 0.603 120.945 120.300 0.069 0.000 2.605 67 Y HA 0.604 5.154 4.550 -0.001 0.000 0.343 67 Y C -0.332 175.553 175.900 -0.026 0.000 1.036 67 Y CA -1.161 56.968 58.100 0.048 0.000 1.065 67 Y CB 1.665 40.165 38.460 0.066 0.000 1.288 67 Y HN 0.436 nan 8.280 nan 0.000 0.481 68 I N 3.049 123.708 120.570 0.148 0.000 2.330 68 I HA 0.289 4.459 4.170 -0.001 0.000 0.289 68 I C -0.941 175.081 176.117 -0.157 0.000 1.001 68 I CA -0.256 60.991 61.300 -0.088 0.000 1.193 68 I CB 0.681 38.572 38.000 -0.181 0.000 1.345 68 I HN 0.244 nan 8.210 nan 0.000 0.461 69 L N 6.726 127.827 121.223 -0.203 0.000 2.326 69 L HA 0.385 4.724 4.340 -0.001 0.000 0.278 69 L C -1.028 175.756 176.870 -0.143 0.000 1.092 69 L CA -0.443 54.298 54.840 -0.165 0.000 0.810 69 L CB 0.281 42.236 42.059 -0.174 0.000 1.153 69 L HN 0.448 nan 8.230 nan 0.000 0.439 70 Y N 3.091 123.459 120.300 0.114 0.000 2.350 70 Y HA 0.398 4.947 4.550 -0.001 0.000 0.338 70 Y C -0.158 175.823 175.900 0.135 0.000 0.961 70 Y CA -0.542 57.636 58.100 0.130 0.000 1.100 70 Y CB 1.946 40.477 38.460 0.118 0.000 1.179 70 Y HN 0.410 nan 8.280 nan 0.000 0.454 71 L N 6.251 127.592 121.223 0.197 0.000 2.261 71 L HA 0.617 4.957 4.340 -0.001 0.000 0.289 71 L C -0.461 176.473 176.870 0.106 0.000 1.059 71 L CA -0.517 54.310 54.840 -0.023 0.000 0.816 71 L CB 0.030 42.038 42.059 -0.084 0.000 1.191 71 L HN 0.633 nan 8.230 nan 0.000 0.431 72 V N 1.256 121.260 119.914 0.150 0.000 3.145 72 V HA 0.631 4.751 4.120 -0.001 0.000 0.311 72 V C -0.577 175.689 176.094 0.286 0.000 1.238 72 V CA -0.974 61.445 62.300 0.198 0.000 1.066 72 V CB 1.903 33.833 31.823 0.179 0.000 1.144 72 V HN 0.593 nan 8.190 nan 0.000 0.465 73 E N -0.574 119.755 120.200 0.216 0.000 2.250 73 E HA 0.353 4.703 4.350 -0.001 0.000 0.265 73 E C 0.948 177.549 176.600 0.002 0.000 1.033 73 E CA -0.238 56.288 56.400 0.209 0.000 0.888 73 E CB 0.697 30.473 29.700 0.126 0.000 1.151 73 E HN 0.803 nan 8.360 nan 0.000 0.412 74 H N 1.738 120.606 119.070 -0.336 0.000 2.390 74 H HA -0.247 4.308 4.556 -0.001 0.000 0.298 74 H C 1.718 176.907 175.328 -0.232 0.000 1.106 74 H CA 2.125 57.769 56.048 -0.674 0.000 1.297 74 H CB 0.504 29.999 29.762 -0.446 0.000 1.375 74 H HN 0.681 nan 8.280 nan 0.000 0.509 75 E N 1.282 121.425 120.200 -0.095 0.000 2.051 75 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 75 E C 2.019 178.563 176.600 -0.093 0.000 0.991 75 E CA 1.487 57.837 56.400 -0.084 0.000 0.799 75 E CB -0.491 29.199 29.700 -0.017 0.000 0.748 75 E HN 0.686 nan 8.360 nan 0.000 0.449 76 E N -1.083 119.085 120.200 -0.052 0.000 2.150 76 E HA -0.017 4.333 4.350 -0.001 0.000 0.193 76 E C 1.822 178.405 176.600 -0.029 0.000 0.985 76 E CA 1.021 57.399 56.400 -0.037 0.000 0.814 76 E CB -0.334 29.365 29.700 -0.003 0.000 0.752 76 E HN 0.737 nan 8.360 nan 0.000 0.466 77 Y N 1.342 121.523 120.300 -0.198 0.000 2.133 77 Y HA -0.228 4.322 4.550 -0.001 0.000 0.287 77 Y C 2.133 177.906 175.900 -0.210 0.000 1.134 77 Y CA 1.521 59.505 58.100 -0.195 0.000 1.133 77 Y CB 0.039 38.239 38.460 -0.433 0.000 0.987 77 Y HN -0.070 nan 8.280 nan 0.000 0.502 78 Q N 0.446 120.092 119.800 -0.257 0.000 2.030 78 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 78 Q C 2.373 178.254 176.000 -0.199 0.000 0.986 78 Q CA 2.031 57.671 55.803 -0.272 0.000 0.843 78 Q CB -0.675 27.893 28.738 -0.283 0.000 0.904 78 Q HN 0.569 nan 8.270 nan 0.000 0.420 79 L N -0.707 120.427 121.223 -0.148 0.000 2.376 79 L HA -0.030 4.310 4.340 -0.001 0.000 0.219 79 L C 1.579 178.387 176.870 -0.103 0.000 1.133 79 L CA 0.070 54.847 54.840 -0.104 0.000 0.816 79 L CB -0.134 41.878 42.059 -0.079 0.000 0.933 79 L HN 0.339 nan 8.230 nan 0.000 0.449 80 c N 0.765 119.288 118.600 -0.128 0.000 4.397 80 c HA -0.196 4.374 4.570 -0.001 0.000 0.291 80 c C 0.563 174.607 174.090 -0.077 0.000 1.408 80 c CA 0.243 56.512 56.329 -0.100 0.000 1.971 80 c CB -1.923 40.532 42.510 -0.092 0.000 1.258 80 c HN 0.581 nan 8.230 nan 0.000 0.795 81 Q N 0.468 120.211 119.800 -0.095 0.000 2.323 81 Q HA 0.507 4.847 4.340 -0.001 0.000 0.271 81 Q C -2.297 173.607 176.000 -0.160 0.000 1.048 81 Q CA -1.124 54.606 55.803 -0.121 0.000 0.792 81 Q CB 2.808 31.495 28.738 -0.085 0.000 1.280 81 Q HN 0.434 nan 8.270 nan 0.000 0.441 82 P HA 0.106 nan 4.420 nan 0.000 0.277 82 P C -0.213 177.008 177.300 -0.131 0.000 1.240 82 P CA -0.032 62.900 63.100 -0.280 0.000 0.798 82 P CB 0.871 32.174 31.700 -0.662 0.000 0.979 83 Q N 0.664 120.427 119.800 -0.062 0.000 2.339 83 Q HA 0.144 4.483 4.340 -0.001 0.000 0.205 83 Q C 0.198 176.200 176.000 0.003 0.000 0.925 83 Q CA 0.342 56.132 55.803 -0.022 0.000 0.898 83 Q CB 0.079 28.814 28.738 -0.005 0.000 1.013 83 Q HN 0.473 nan 8.270 nan 0.000 0.504 84 S N -2.649 113.068 115.700 0.028 0.000 2.565 84 S HA 0.623 5.093 4.470 -0.001 0.000 0.269 84 S C 0.296 174.968 174.600 0.120 0.000 1.153 84 S CA -0.408 57.827 58.200 0.059 0.000 0.835 84 S CB 1.246 64.475 63.200 0.049 0.000 1.122 84 S HN 0.148 nan 8.310 nan 0.000 0.462 85 K N -0.450 120.020 120.400 0.117 0.000 2.209 85 K HA 0.104 4.423 4.320 -0.001 0.000 0.204 85 K C 1.565 178.238 176.600 0.122 0.000 1.048 85 K CA 2.118 58.489 56.287 0.141 0.000 0.940 85 K CB -2.046 30.504 32.500 0.084 0.000 0.729 85 K HN 1.085 nan 8.250 nan 0.000 0.451 86 D N 0.412 120.868 120.400 0.094 0.000 2.368 86 D HA -0.031 4.609 4.640 -0.001 0.000 0.250 86 D C 1.628 177.990 176.300 0.103 0.000 1.142 86 D CA 0.893 54.940 54.000 0.078 0.000 0.925 86 D CB -0.421 40.410 40.800 0.050 0.000 0.896 86 D HN 0.786 nan 8.370 nan 0.000 0.525 87 Q N -0.962 118.937 119.800 0.167 0.000 2.322 87 Q HA 0.199 4.539 4.340 -0.001 0.000 0.250 87 Q C 0.767 176.914 176.000 0.246 0.000 0.853 87 Q CA -0.204 55.732 55.803 0.221 0.000 0.951 87 Q CB 1.529 30.424 28.738 0.261 0.000 1.114 87 Q HN 0.417 nan 8.270 nan 0.000 0.523 88 V N 2.806 122.810 119.914 0.150 0.000 2.583 88 V HA -0.156 3.963 4.120 -0.001 0.000 0.302 88 V C 1.174 177.260 176.094 -0.015 0.000 1.033 88 V CA 0.932 63.139 62.300 -0.156 0.000 1.194 88 V CB 0.439 32.155 31.823 -0.177 0.000 0.879 88 V HN 0.263 nan 8.190 nan 0.000 0.482 89 R N 4.079 124.583 120.500 0.007 0.000 2.087 89 R HA 0.206 4.546 4.340 -0.001 0.000 0.213 89 R C 0.169 176.651 176.300 0.303 0.000 1.137 89 R CA 0.784 56.985 56.100 0.168 0.000 1.022 89 R CB 0.385 30.826 30.300 0.235 0.000 0.920 89 R HN 0.725 nan 8.270 nan 0.000 0.451 90 W N -0.264 120.986 121.300 -0.083 0.000 3.066 90 W HA 0.360 5.019 4.660 -0.000 0.000 0.330 90 W C -1.428 175.026 176.519 -0.108 0.000 1.253 90 W CA -0.752 56.547 57.345 -0.076 0.000 1.187 90 W CB 1.641 31.070 29.460 -0.052 0.000 1.434 90 W HN -0.058 nan 8.180 nan 0.000 0.572 91 Q N 1.305 120.855 119.800 -0.418 0.000 2.316 91 Q HA 0.354 4.693 4.340 -0.001 0.000 0.264 91 Q C -0.668 175.286 176.000 -0.077 0.000 0.987 91 Q CA -0.062 55.587 55.803 -0.257 0.000 0.852 91 Q CB 1.678 30.207 28.738 -0.349 0.000 1.287 91 Q HN 0.342 nan 8.270 nan 0.000 0.448 92 c N 3.689 122.313 118.600 0.040 0.000 2.560 92 c HA 0.191 4.761 4.570 -0.001 0.000 0.506 92 c C 0.616 174.741 174.090 0.059 0.000 1.116 92 c CA -0.737 55.665 56.329 0.122 0.000 1.425 92 c CB -1.869 40.759 42.510 0.196 0.000 1.543 92 c HN 0.761 nan 8.230 nan 0.000 0.586 93 N N 0.324 119.034 118.700 0.016 0.000 2.236 93 N HA 0.010 4.750 4.740 -0.001 0.000 0.196 93 N C 0.258 175.785 175.510 0.029 0.000 1.114 93 N CA -0.002 53.044 53.050 -0.006 0.000 0.859 93 N CB -0.070 38.385 38.487 -0.053 0.000 0.982 93 N HN 0.473 nan 8.380 nan 0.000 0.493 94 R N 0.986 121.537 120.500 0.084 0.000 2.724 94 R HA 0.297 4.637 4.340 -0.001 0.000 0.284 94 R C -1.818 174.573 176.300 0.151 0.000 1.481 94 R CA -1.300 54.865 56.100 0.108 0.000 1.652 94 R CB 1.182 31.569 30.300 0.144 0.000 1.175 94 R HN 0.131 nan 8.270 nan 0.000 0.613 95 P HA -0.086 nan 4.420 nan 0.000 0.222 95 P C 0.420 177.758 177.300 0.064 0.000 1.153 95 P CA 0.937 64.159 63.100 0.203 0.000 0.798 95 P CB 0.424 32.263 31.700 0.233 0.000 0.796 96 S N -1.422 114.269 115.700 -0.014 0.000 2.537 96 S HA 0.550 5.020 4.470 -0.001 0.000 0.246 96 S C 0.773 175.350 174.600 -0.037 0.000 1.036 96 S CA -0.719 57.405 58.200 -0.128 0.000 1.041 96 S CB -0.704 62.456 63.200 -0.067 0.000 0.799 96 S HN 0.192 nan 8.310 nan 0.000 0.456 97 A N 1.824 124.694 122.820 0.083 0.000 2.548 97 A HA 0.291 4.611 4.320 -0.001 0.000 0.247 97 A C 1.157 178.724 177.584 -0.027 0.000 1.067 97 A CA -0.285 51.752 52.037 -0.000 0.000 0.757 97 A CB 0.133 19.026 19.000 -0.178 0.000 0.996 97 A HN 0.493 nan 8.150 nan 0.000 0.504 98 K N 1.641 121.995 120.400 -0.075 0.000 2.001 98 K HA -0.219 4.101 4.320 -0.001 0.000 0.214 98 K C 1.919 178.497 176.600 -0.037 0.000 1.050 98 K CA 2.325 58.612 56.287 -0.001 0.000 0.934 98 K CB -0.530 32.009 32.500 0.065 0.000 0.718 98 K HN 0.963 nan 8.250 nan 0.000 0.443 99 H N -0.875 118.234 119.070 0.066 0.000 2.357 99 H HA -0.025 4.531 4.556 -0.000 0.000 0.296 99 H C 1.043 176.355 175.328 -0.026 0.000 1.108 99 H CA 1.300 57.361 56.048 0.022 0.000 1.273 99 H CB -0.435 29.336 29.762 0.016 0.000 1.367 99 H HN 0.301 nan 8.280 nan 0.000 0.498 100 G N 0.164 108.763 108.800 -0.335 0.000 2.345 100 G HA2 0.197 4.157 3.960 -0.001 0.000 0.285 100 G HA3 0.197 4.157 3.960 -0.001 0.000 0.285 100 G C -3.175 171.279 174.900 -0.743 0.000 1.297 100 G CA -0.717 44.127 45.100 -0.427 0.000 0.875 100 G HN 0.167 nan 8.290 nan 0.000 0.506 101 P HA 0.385 nan 4.420 nan 0.000 0.271 101 P C -0.510 176.780 177.300 -0.017 0.000 1.216 101 P CA -0.019 62.876 63.100 -0.341 0.000 0.776 101 P CB 1.098 32.730 31.700 -0.113 0.000 0.881 102 E N 3.104 123.384 120.200 0.134 0.000 2.344 102 E HA 0.147 4.497 4.350 -0.001 0.000 0.270 102 E C -0.220 176.467 176.600 0.145 0.000 1.021 102 E CA -0.154 56.380 56.400 0.223 0.000 0.887 102 E CB 0.230 30.104 29.700 0.290 0.000 0.997 102 E HN 0.331 nan 8.360 nan 0.000 0.429 103 K N 3.747 124.190 120.400 0.072 0.000 2.395 103 K HA 0.554 4.874 4.320 -0.001 0.000 0.245 103 K C -1.277 175.189 176.600 -0.224 0.000 1.017 103 K CA -1.105 55.156 56.287 -0.044 0.000 0.852 103 K CB 1.215 33.666 32.500 -0.083 0.000 1.311 103 K HN 0.422 nan 8.250 nan 0.000 0.452 104 L N 2.055 123.113 121.223 -0.275 0.000 2.377 104 L HA 0.342 4.682 4.340 -0.001 0.000 0.270 104 L C -1.419 175.284 176.870 -0.279 0.000 0.991 104 L CA -0.238 54.327 54.840 -0.459 0.000 0.851 104 L CB 1.559 43.405 42.059 -0.354 0.000 1.218 104 L HN 0.813 nan 8.230 nan 0.000 0.420 105 S N 3.799 119.333 115.700 -0.276 0.000 2.466 105 S HA 0.253 4.723 4.470 -0.001 0.000 0.313 105 S C -0.137 174.443 174.600 -0.033 0.000 1.078 105 S CA -0.362 57.764 58.200 -0.123 0.000 1.115 105 S CB 0.813 63.929 63.200 -0.139 0.000 1.006 105 S HN 0.584 nan 8.310 nan 0.000 0.487 106 E N 3.074 123.294 120.200 0.033 0.000 2.089 106 E HA 0.158 4.508 4.350 -0.001 0.000 0.284 106 E C -0.239 176.429 176.600 0.113 0.000 1.023 106 E CA -0.370 56.058 56.400 0.048 0.000 0.819 106 E CB 0.441 30.164 29.700 0.039 0.000 1.076 106 E HN 0.367 nan 8.360 nan 0.000 0.396 107 K N 4.568 125.019 120.400 0.086 0.000 2.312 107 K HA 0.122 4.442 4.320 -0.001 0.000 0.287 107 K C -0.746 175.796 176.600 -0.096 0.000 1.062 107 K CA -0.420 55.834 56.287 -0.054 0.000 0.934 107 K CB 0.352 32.807 32.500 -0.074 0.000 1.027 107 K HN 0.474 nan 8.250 nan 0.000 0.478 108 F N 5.052 124.864 119.950 -0.230 0.000 2.669 108 F HA 0.058 4.585 4.527 0.001 0.000 0.353 108 F C 0.418 176.208 175.800 -0.016 0.000 1.192 108 F CA -0.104 57.778 58.000 -0.197 0.000 1.317 108 F CB 0.055 38.823 39.000 -0.388 0.000 1.652 108 F HN 0.470 nan 8.300 nan 0.000 0.608 109 Q N -0.849 119.010 119.800 0.098 0.000 2.259 109 Q HA 0.336 4.675 4.340 -0.001 0.000 0.249 109 Q C 1.203 177.167 176.000 -0.060 0.000 0.914 109 Q CA -0.827 54.981 55.803 0.009 0.000 0.904 109 Q CB 1.357 30.090 28.738 -0.009 0.000 1.213 109 Q HN 0.224 nan 8.270 nan 0.000 0.428 110 R N 1.793 122.200 120.500 -0.156 0.000 2.090 110 R HA 0.111 4.450 4.340 -0.001 0.000 0.228 110 R C -0.636 175.226 176.300 -0.729 0.000 1.110 110 R CA 1.314 57.147 56.100 -0.446 0.000 0.973 110 R CB 0.255 30.248 30.300 -0.511 0.000 0.869 110 R HN 0.674 nan 8.270 nan 0.000 0.440 111 F N -1.383 118.541 119.950 -0.043 0.000 2.551 111 F HA 0.411 4.938 4.527 -0.002 0.000 0.316 111 F C -0.037 175.729 175.800 -0.056 0.000 1.089 111 F CA -0.967 57.000 58.000 -0.056 0.000 0.915 111 F CB 2.295 41.276 39.000 -0.032 0.000 1.186 111 F HN -0.269 nan 8.300 nan 0.000 0.456 112 T N 2.146 116.782 114.554 0.136 0.000 2.841 112 T HA 0.471 4.821 4.350 -0.001 0.000 0.283 112 T C -2.059 172.697 174.700 0.092 0.000 1.000 112 T CA -1.780 60.365 62.100 0.076 0.000 0.977 112 T CB 1.560 70.436 68.868 0.014 0.000 0.979 112 T HN 0.393 nan 8.240 nan 0.000 0.446 113 P HA 0.267 nan 4.420 nan 0.000 0.251 113 P C -0.423 176.959 177.300 0.138 0.000 1.223 113 P CA -0.002 63.153 63.100 0.091 0.000 0.796 113 P CB 0.046 31.794 31.700 0.081 0.000 1.068 114 F N 1.342 121.282 119.950 -0.016 0.000 2.388 114 F HA 0.208 4.734 4.527 -0.001 0.000 0.358 114 F C 1.728 177.508 175.800 -0.033 0.000 1.122 114 F CA -0.480 57.509 58.000 -0.019 0.000 1.056 114 F CB 1.296 40.288 39.000 -0.015 0.000 1.155 114 F HN -0.224 nan 8.300 nan 0.000 0.461 115 T N 2.421 116.731 114.554 -0.408 0.000 2.867 115 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 115 T C 1.691 176.196 174.700 -0.326 0.000 1.057 115 T CA 1.063 62.973 62.100 -0.317 0.000 1.136 115 T CB -0.223 68.487 68.868 -0.263 0.000 0.874 115 T HN 0.545 nan 8.240 nan 0.000 0.466 116 L N 1.531 122.412 121.223 -0.571 0.000 2.465 116 L HA 0.356 4.695 4.340 -0.001 0.000 0.224 116 L C 1.719 178.609 176.870 0.033 0.000 1.145 116 L CA 0.502 55.200 54.840 -0.236 0.000 0.834 116 L CB -0.866 41.075 42.059 -0.196 0.000 0.944 116 L HN 0.482 nan 8.230 nan 0.000 0.451 117 G N -1.350 107.539 108.800 0.148 0.000 2.580 117 G HA2 0.252 4.212 3.960 -0.001 0.000 0.278 117 G HA3 0.252 4.212 3.960 -0.001 0.000 0.278 117 G C -0.465 174.380 174.900 -0.092 0.000 1.212 117 G CA -0.444 44.735 45.100 0.131 0.000 0.939 117 G HN -0.132 nan 8.290 nan 0.000 0.513 118 K N 0.017 120.260 120.400 -0.263 0.000 2.259 118 K HA 0.278 4.597 4.320 -0.001 0.000 0.252 118 K C -0.680 175.336 176.600 -0.974 0.000 0.936 118 K CA -0.345 55.596 56.287 -0.578 0.000 0.810 118 K CB 1.901 34.010 32.500 -0.651 0.000 1.143 118 K HN 0.571 nan 8.250 nan 0.000 0.427 119 E N 2.550 122.251 120.200 -0.832 0.000 2.197 119 E HA 0.238 4.588 4.350 -0.001 0.000 0.281 119 E C -1.097 174.934 176.600 -0.948 0.000 0.995 119 E CA -0.554 55.394 56.400 -0.753 0.000 0.808 119 E CB 0.815 30.286 29.700 -0.383 0.000 1.093 119 E HN 0.237 nan 8.360 nan 0.000 0.394 120 F N 2.846 122.562 119.950 -0.390 0.000 2.332 120 F HA 0.307 4.835 4.527 0.000 0.000 0.368 120 F C 0.605 176.343 175.800 -0.104 0.000 1.110 120 F CA -0.840 56.932 58.000 -0.380 0.000 1.087 120 F CB 0.651 39.355 39.000 -0.493 0.000 1.235 120 F HN 0.047 nan 8.300 nan 0.000 0.470 121 K N 2.121 122.628 120.400 0.178 0.000 2.168 121 K HA 0.199 4.519 4.320 -0.001 0.000 0.258 121 K C 0.241 177.036 176.600 0.325 0.000 1.010 121 K CA -0.763 55.622 56.287 0.163 0.000 0.929 121 K CB 0.850 33.399 32.500 0.081 0.000 0.998 121 K HN 0.489 nan 8.250 nan 0.000 0.479 122 E N 0.279 120.608 120.200 0.215 0.000 2.373 122 E HA 0.035 4.385 4.350 -0.001 0.000 0.267 122 E C 0.729 177.408 176.600 0.132 0.000 1.032 122 E CA 0.475 56.968 56.400 0.155 0.000 0.889 122 E CB 1.009 30.754 29.700 0.076 0.000 0.984 122 E HN 0.874 nan 8.360 nan 0.000 0.425 123 G N 2.688 111.505 108.800 0.028 0.000 2.153 123 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.252 123 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.252 123 G C -0.101 174.606 174.900 -0.321 0.000 0.994 123 G CA 0.683 45.705 45.100 -0.130 0.000 0.698 123 G HN 0.622 nan 8.290 nan 0.000 0.521 124 H N -0.489 118.542 119.070 -0.065 0.000 2.651 124 H HA 0.756 5.313 4.556 0.000 0.000 0.353 124 H C -0.107 174.947 175.328 -0.457 0.000 1.178 124 H CA -0.108 55.788 56.048 -0.253 0.000 1.224 124 H CB 1.878 31.478 29.762 -0.270 0.000 1.702 124 H HN 0.141 nan 8.280 nan 0.000 0.550 125 S N 0.893 116.256 115.700 -0.562 0.000 2.472 125 S HA 0.458 4.928 4.470 -0.001 0.000 0.303 125 S C -1.437 172.404 174.600 -1.266 0.000 1.099 125 S CA -0.629 57.124 58.200 -0.745 0.000 1.077 125 S CB 0.394 63.248 63.200 -0.577 0.000 1.031 125 S HN 0.385 nan 8.310 nan 0.000 0.487 126 Y N 1.278 121.204 120.300 -0.622 0.000 2.499 126 Y HA 0.583 5.133 4.550 -0.000 0.000 0.347 126 Y C -0.918 174.553 175.900 -0.716 0.000 0.987 126 Y CA -0.992 56.788 58.100 -0.533 0.000 1.044 126 Y CB 1.262 39.688 38.460 -0.057 0.000 1.245 126 Y HN 0.567 nan 8.280 nan 0.000 0.461 127 Y N 0.867 121.191 120.300 0.041 0.000 2.425 127 Y HA 0.556 5.106 4.550 -0.001 0.000 0.344 127 Y C -1.312 174.622 175.900 0.056 0.000 0.969 127 Y CA -1.515 56.629 58.100 0.074 0.000 1.052 127 Y CB 1.427 39.917 38.460 0.049 0.000 1.215 127 Y HN 0.473 nan 8.280 nan 0.000 0.451 128 Y N 3.872 124.484 120.300 0.521 0.000 2.364 128 Y HA 0.683 5.232 4.550 -0.001 0.000 0.340 128 Y C -0.051 176.207 175.900 0.597 0.000 0.975 128 Y CA -1.192 57.184 58.100 0.461 0.000 1.089 128 Y CB 1.761 40.459 38.460 0.396 0.000 1.192 128 Y HN 0.517 nan 8.280 nan 0.000 0.454 129 I N -1.184 119.744 120.570 0.597 0.000 2.828 129 I HA 0.811 4.980 4.170 -0.001 0.000 0.302 129 I C -0.754 175.660 176.117 0.495 0.000 1.101 129 I CA -0.684 60.939 61.300 0.538 0.000 1.031 129 I CB 2.455 40.639 38.000 0.307 0.000 1.231 129 I HN 0.351 nan 8.210 nan 0.000 0.427 130 S N 2.324 118.315 115.700 0.485 0.000 2.664 130 S HA 0.684 5.154 4.470 -0.001 0.000 0.304 130 S C -0.782 174.032 174.600 0.357 0.000 1.099 130 S CA -0.727 57.702 58.200 0.382 0.000 1.003 130 S CB 1.179 64.603 63.200 0.372 0.000 1.092 130 S HN 0.511 nan 8.310 nan 0.000 0.525 131 K N 2.681 123.326 120.400 0.408 0.000 2.619 131 K HA 0.357 4.677 4.320 -0.001 0.000 0.251 131 K C -3.009 173.814 176.600 0.372 0.000 0.987 131 K CA -2.000 54.493 56.287 0.344 0.000 0.844 131 K CB 1.819 34.529 32.500 0.350 0.000 1.237 131 K HN 0.345 nan 8.250 nan 0.000 0.447 132 P HA 0.160 nan 4.420 nan 0.000 0.267 132 P C 0.832 178.171 177.300 0.066 0.000 1.205 132 P CA -0.110 63.096 63.100 0.175 0.000 0.765 132 P CB 0.764 32.544 31.700 0.133 0.000 0.828 133 I N 2.329 122.891 120.570 -0.013 0.000 2.163 133 I HA -0.257 3.913 4.170 -0.001 0.000 0.240 133 I C 2.616 178.724 176.117 -0.016 0.000 1.081 133 I CA 2.482 63.775 61.300 -0.012 0.000 1.353 133 I CB -0.804 37.172 38.000 -0.040 0.000 1.054 133 I HN 0.541 nan 8.210 nan 0.000 0.407 134 H N -0.426 118.622 119.070 -0.037 0.000 2.927 134 H HA 0.319 4.875 4.556 -0.001 0.000 0.255 134 H C 1.303 176.627 175.328 -0.007 0.000 0.974 134 H CA -0.318 55.716 56.048 -0.024 0.000 1.199 134 H CB -0.244 29.495 29.762 -0.039 0.000 1.447 134 H HN 0.254 nan 8.280 nan 0.000 0.467 135 Q N 0.177 119.970 119.800 -0.012 0.000 2.414 135 Q HA 0.272 4.611 4.340 -0.001 0.000 0.206 135 Q C -0.127 175.925 176.000 0.086 0.000 1.058 135 Q CA -0.348 55.475 55.803 0.034 0.000 1.025 135 Q CB 0.427 29.176 28.738 0.019 0.000 1.196 135 Q HN 0.721 nan 8.270 nan 0.000 0.586 136 H N 0.446 119.534 119.070 0.030 0.000 2.487 136 H HA 0.158 4.714 4.556 0.000 0.000 0.333 136 H C -0.902 174.469 175.328 0.070 0.000 1.114 136 H CA -0.380 55.694 56.048 0.043 0.000 1.310 136 H CB 1.183 30.963 29.762 0.030 0.000 1.462 136 H HN 0.694 nan 8.280 nan 0.000 0.516 137 E N 3.656 123.782 120.200 -0.122 0.000 1.932 137 E HA 0.022 4.372 4.350 -0.001 0.000 0.275 137 E C -0.259 176.444 176.600 0.172 0.000 1.159 137 E CA -0.294 56.130 56.400 0.039 0.000 0.905 137 E CB 0.335 30.019 29.700 -0.027 0.000 1.059 137 E HN 0.624 nan 8.360 nan 0.000 0.400 138 D N 3.042 123.578 120.400 0.227 0.000 2.084 138 D HA -0.066 4.574 4.640 -0.001 0.000 0.199 138 D C 0.541 176.908 176.300 0.111 0.000 0.981 138 D CA 1.245 55.357 54.000 0.186 0.000 0.841 138 D CB 0.315 41.194 40.800 0.132 0.000 0.997 138 D HN 0.467 nan 8.370 nan 0.000 0.454 139 R N -0.849 119.702 120.500 0.085 0.000 2.902 139 R HA 0.617 4.957 4.340 -0.001 0.000 0.258 139 R C -0.964 175.362 176.300 0.044 0.000 1.071 139 R CA -0.933 55.198 56.100 0.052 0.000 1.024 139 R CB 0.997 31.319 30.300 0.037 0.000 1.184 139 R HN 0.113 nan 8.270 nan 0.000 0.492 140 c N 2.579 121.195 118.600 0.026 0.000 2.325 140 c HA 0.488 5.058 4.570 -0.001 0.000 0.347 140 c C -0.177 173.932 174.090 0.031 0.000 1.263 140 c CA -0.607 55.736 56.329 0.025 0.000 1.806 140 c CB -1.073 41.432 42.510 -0.009 0.000 2.405 140 c HN 0.663 nan 8.230 nan 0.000 0.537 141 L N 7.949 129.194 121.223 0.037 0.000 2.265 141 L HA 0.650 4.990 4.340 -0.001 0.000 0.289 141 L C 0.276 177.301 176.870 0.259 0.000 1.033 141 L CA -0.120 54.695 54.840 -0.042 0.000 0.814 141 L CB 0.532 42.370 42.059 -0.369 0.000 1.203 141 L HN 0.858 nan 8.230 nan 0.000 0.423 142 R N 3.356 124.058 120.500 0.336 0.000 2.710 142 R HA 0.831 5.171 4.340 -0.001 0.000 0.270 142 R C -2.018 174.555 176.300 0.455 0.000 1.021 142 R CA -1.031 55.370 56.100 0.501 0.000 0.889 142 R CB 2.059 32.489 30.300 0.216 0.000 1.243 142 R HN 0.339 nan 8.270 nan 0.000 0.464 143 L N 0.532 122.149 121.223 0.657 0.000 2.445 143 L HA 0.567 4.907 4.340 -0.001 0.000 0.262 143 L C -1.485 175.670 176.870 0.475 0.000 0.974 143 L CA -0.514 54.547 54.840 0.368 0.000 0.822 143 L CB 2.365 44.568 42.059 0.240 0.000 1.339 143 L HN 0.806 nan 8.230 nan 0.000 0.409 144 K N 3.716 124.228 120.400 0.187 0.000 2.307 144 K HA 0.732 5.052 4.320 -0.001 0.000 0.263 144 K C -1.768 174.731 176.600 -0.168 0.000 0.973 144 K CA -0.653 55.627 56.287 -0.012 0.000 0.846 144 K CB 1.526 33.985 32.500 -0.069 0.000 1.100 144 K HN 0.543 nan 8.250 nan 0.000 0.438 145 V N 3.239 123.044 119.914 -0.182 0.000 2.384 145 V HA 0.281 4.401 4.120 -0.001 0.000 0.287 145 V C -0.125 175.786 176.094 -0.305 0.000 1.020 145 V CA -0.742 61.395 62.300 -0.272 0.000 0.850 145 V CB 1.417 33.112 31.823 -0.213 0.000 0.987 145 V HN 0.808 nan 8.190 nan 0.000 0.436 146 T N 4.715 119.036 114.554 -0.390 0.000 2.779 146 T HA 0.550 4.900 4.350 -0.001 0.000 0.280 146 T C -0.509 174.077 174.700 -0.189 0.000 0.987 146 T CA -0.284 61.643 62.100 -0.287 0.000 0.966 146 T CB 1.139 69.825 68.868 -0.304 0.000 0.933 146 T HN 0.391 nan 8.240 nan 0.000 0.442 147 V N 5.887 125.766 119.914 -0.057 0.000 2.461 147 V HA 0.412 4.532 4.120 -0.001 0.000 0.275 147 V C 0.942 177.041 176.094 0.008 0.000 1.047 147 V CA -0.640 61.665 62.300 0.009 0.000 0.955 147 V CB 0.939 32.879 31.823 0.195 0.000 0.988 147 V HN 1.050 nan 8.190 nan 0.000 0.471 148 S N 0.000 115.703 115.700 0.005 0.000 2.498 148 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 148 S CA 0.000 58.206 58.200 0.011 0.000 1.107 148 S CB 0.000 63.209 63.200 0.015 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517