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 1ej1_1_A DATA FIRST_RESID 36 DATA SEQUENCE KHPLQNRWAL WFFKNDKSKT WQANLRLISK FDTVEDFWAL YNHIQLSSNL DATA SEQUENCE MPGCDYSLFK DGIEPMWEDE KNKRGGRWLI TLNKQQRRSD LDRFWLETLL DATA SEQUENCE CLIGESFDDY SDDVCGAVVN VRAKGDKIAI WTTECENRDA VTHIGRVYKE DATA SEQUENCE RLGLPPKIVI GYQSHADTAT KSXXXXKNRF VV 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 36 K HA 0.000 nan 4.320 nan 0.000 0.191 36 K C 0.000 176.480 176.600 -0.201 0.000 0.988 36 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 36 K CB 0.000 32.515 32.500 0.026 0.000 1.064 37 H N 3.189 122.314 119.070 0.091 0.000 2.685 37 H HA 0.296 4.880 4.556 0.045 0.000 0.286 37 H C -2.174 173.215 175.328 0.101 0.000 1.102 37 H CA -1.707 54.394 56.048 0.087 0.000 1.254 37 H CB 0.485 30.300 29.762 0.089 0.000 1.397 37 H HN 0.256 nan 8.280 nan 0.000 0.473 38 P HA -0.045 nan 4.420 nan 0.000 0.268 38 P C -0.182 177.210 177.300 0.153 0.000 1.208 38 P CA 0.049 63.229 63.100 0.132 0.000 0.777 38 P CB 1.490 33.239 31.700 0.081 0.000 0.875 39 L N 1.522 122.846 121.223 0.167 0.000 2.358 39 L HA 0.261 4.629 4.340 0.046 0.000 0.268 39 L C 2.078 179.036 176.870 0.146 0.000 1.032 39 L CA -0.521 54.430 54.840 0.184 0.000 0.805 39 L CB 0.646 42.878 42.059 0.288 0.000 1.253 39 L HN 0.340 nan 8.230 nan 0.000 0.452 40 Q N 0.202 120.092 119.800 0.149 0.000 2.378 40 Q HA 0.043 4.410 4.340 0.046 0.000 0.205 40 Q C -0.390 175.642 176.000 0.053 0.000 0.954 40 Q CA 0.914 56.775 55.803 0.096 0.000 0.901 40 Q CB 0.342 29.137 28.738 0.094 0.000 0.981 40 Q HN 0.522 nan 8.270 nan 0.000 0.483 41 N N -0.854 117.887 118.700 0.068 0.000 2.262 41 N HA 0.304 5.072 4.740 0.046 0.000 0.295 41 N C -1.496 173.825 175.510 -0.315 0.000 1.161 41 N CA -0.750 52.171 53.050 -0.214 0.000 0.767 41 N CB 1.556 39.737 38.487 -0.509 0.000 1.499 41 N HN -0.090 nan 8.380 nan 0.000 0.476 42 R N 1.054 121.304 120.500 -0.418 0.000 2.349 42 R HA 0.401 4.768 4.340 0.046 0.000 0.299 42 R C -1.413 174.500 176.300 -0.646 0.000 1.027 42 R CA -0.268 55.632 56.100 -0.334 0.000 0.958 42 R CB 0.630 30.814 30.300 -0.194 0.000 1.047 42 R HN 0.508 nan 8.270 nan 0.000 0.468 43 W N 2.618 123.634 121.300 -0.472 0.000 2.706 43 W HA 0.655 5.341 4.660 0.044 0.000 0.346 43 W C -0.720 175.468 176.519 -0.552 0.000 1.071 43 W CA -0.762 56.258 57.345 -0.541 0.000 1.206 43 W CB 2.207 31.207 29.460 -0.766 0.000 1.413 43 W HN 0.637 nan 8.180 nan 0.000 0.542 44 A N 2.816 125.701 122.820 0.109 0.000 2.343 44 A HA 0.690 5.038 4.320 0.046 0.000 0.308 44 A C -1.873 175.874 177.584 0.271 0.000 1.092 44 A CA -0.775 51.315 52.037 0.088 0.000 0.751 44 A CB 0.993 20.063 19.000 0.118 0.000 1.203 44 A HN 0.661 nan 8.150 nan 0.000 0.452 45 L N 2.569 123.907 121.223 0.192 0.000 2.265 45 L HA 0.737 5.104 4.340 0.046 0.000 0.288 45 L C -1.274 175.662 176.870 0.110 0.000 1.058 45 L CA -0.074 54.943 54.840 0.296 0.000 0.809 45 L CB 0.075 42.296 42.059 0.271 0.000 1.179 45 L HN 0.679 nan 8.230 nan 0.000 0.429 46 W N 4.771 126.258 121.300 0.311 0.000 2.639 46 W HA 0.514 5.184 4.660 0.017 0.000 0.347 46 W C -0.843 175.910 176.519 0.389 0.000 1.067 46 W CA -0.359 57.142 57.345 0.260 0.000 1.218 46 W CB 1.396 30.931 29.460 0.125 0.000 1.393 46 W HN 0.355 nan 8.180 nan 0.000 0.557 47 F N 3.473 123.660 119.950 0.395 0.000 2.495 47 F HA 0.630 5.183 4.527 0.044 0.000 0.327 47 F C -1.570 174.320 175.800 0.150 0.000 1.103 47 F CA -2.223 55.934 58.000 0.263 0.000 0.949 47 F CB 0.871 39.968 39.000 0.162 0.000 1.142 47 F HN 0.152 nan 8.300 nan 0.000 0.457 48 F N 6.283 125.620 119.950 -1.022 0.000 2.467 48 F HA 0.553 5.099 4.527 0.031 0.000 0.336 48 F C -1.270 173.742 175.800 -1.315 0.000 1.123 48 F CA -0.819 56.610 58.000 -0.951 0.000 0.964 48 F CB 1.075 39.671 39.000 -0.673 0.000 1.136 48 F HN 0.453 nan 8.300 nan 0.000 0.447 49 K N 4.731 124.103 120.400 -1.714 0.000 2.213 49 K HA 0.277 4.624 4.320 0.046 0.000 0.270 49 K C -0.802 175.096 176.600 -1.171 0.000 1.002 49 K CA -0.515 55.088 56.287 -1.139 0.000 0.868 49 K CB 0.674 32.856 32.500 -0.530 0.000 1.093 49 K HN 0.606 nan 8.250 nan 0.000 0.454 50 N N 3.724 122.049 118.700 -0.626 0.000 2.406 50 N HA 0.017 4.784 4.740 0.046 0.000 0.265 50 N C -1.388 173.965 175.510 -0.262 0.000 1.203 50 N CA 0.470 53.326 53.050 -0.323 0.000 0.945 50 N CB 0.299 38.731 38.487 -0.093 0.000 1.165 50 N HN 0.582 nan 8.380 nan 0.000 0.485 51 D N 2.750 122.997 120.400 -0.255 0.000 2.411 51 D HA 0.120 4.787 4.640 0.046 0.000 0.239 51 D C 0.488 176.729 176.300 -0.098 0.000 1.307 51 D CA -0.273 53.628 54.000 -0.164 0.000 0.930 51 D CB 0.461 41.134 40.800 -0.212 0.000 1.395 51 D HN 0.560 nan 8.370 nan 0.000 0.536 52 K N 0.488 120.866 120.400 -0.037 0.000 2.519 52 K HA -0.083 4.264 4.320 0.046 0.000 0.196 52 K C 1.586 178.189 176.600 0.005 0.000 1.041 52 K CA 1.493 57.786 56.287 0.009 0.000 0.954 52 K CB -0.640 31.877 32.500 0.028 0.000 0.774 52 K HN 0.412 nan 8.250 nan 0.000 0.480 53 S N -0.502 115.188 115.700 -0.017 0.000 2.527 53 S HA 0.099 4.596 4.470 0.046 0.000 0.222 53 S C 0.659 175.252 174.600 -0.013 0.000 0.985 53 S CA -0.059 58.133 58.200 -0.012 0.000 0.921 53 S CB 0.138 63.327 63.200 -0.019 0.000 0.772 53 S HN 0.365 nan 8.310 nan 0.000 0.529 54 K N 2.560 122.944 120.400 -0.026 0.000 2.267 54 K HA 0.391 4.738 4.320 0.046 0.000 0.246 54 K C 0.048 176.655 176.600 0.011 0.000 0.954 54 K CA -0.319 55.953 56.287 -0.024 0.000 0.824 54 K CB 1.555 34.014 32.500 -0.068 0.000 1.167 54 K HN 0.407 nan 8.250 nan 0.000 0.431 55 T N -2.303 112.275 114.554 0.039 0.000 2.802 55 T HA 0.014 4.391 4.350 0.046 0.000 0.305 55 T C 1.277 176.069 174.700 0.154 0.000 1.053 55 T CA -0.398 61.763 62.100 0.102 0.000 1.058 55 T CB 0.456 69.386 68.868 0.103 0.000 0.988 55 T HN 0.737 nan 8.240 nan 0.000 0.539 56 W N 1.359 122.689 121.300 0.051 0.000 2.321 56 W HA -0.170 4.509 4.660 0.031 0.000 0.306 56 W C 2.620 179.209 176.519 0.117 0.000 1.217 56 W CA 1.497 58.915 57.345 0.122 0.000 1.257 56 W CB -0.202 29.245 29.460 -0.020 0.000 1.145 56 W HN 0.808 nan 8.180 nan 0.000 0.509 57 Q N -0.728 119.279 119.800 0.345 0.000 2.167 57 Q HA -0.154 4.213 4.340 0.046 0.000 0.202 57 Q C 2.261 178.249 176.000 -0.020 0.000 0.970 57 Q CA 1.467 57.373 55.803 0.171 0.000 0.855 57 Q CB -0.491 28.358 28.738 0.184 0.000 0.911 57 Q HN 0.368 nan 8.270 nan 0.000 0.438 58 A N 0.756 123.568 122.820 -0.014 0.000 2.167 58 A HA -0.065 4.282 4.320 0.046 0.000 0.214 58 A C 1.353 178.862 177.584 -0.125 0.000 1.151 58 A CA 0.609 52.620 52.037 -0.044 0.000 0.735 58 A CB -0.019 18.970 19.000 -0.019 0.000 0.802 58 A HN 0.239 nan 8.150 nan 0.000 0.467 59 N N -0.567 117.985 118.700 -0.246 0.000 2.398 59 N HA 0.097 4.864 4.740 0.046 0.000 0.188 59 N C -0.415 174.810 175.510 -0.476 0.000 1.122 59 N CA 0.157 52.920 53.050 -0.479 0.000 0.866 59 N CB 0.098 38.041 38.487 -0.908 0.000 0.970 59 N HN 0.320 nan 8.380 nan 0.000 0.462 60 L N 1.143 122.211 121.223 -0.258 0.000 2.292 60 L HA 0.362 4.730 4.340 0.046 0.000 0.284 60 L C -0.013 176.932 176.870 0.125 0.000 1.065 60 L CA -0.238 54.540 54.840 -0.103 0.000 0.806 60 L CB 0.821 42.749 42.059 -0.219 0.000 1.175 60 L HN -0.104 nan 8.230 nan 0.000 0.431 61 R N 3.541 124.209 120.500 0.280 0.000 2.621 61 R HA 0.585 4.952 4.340 0.046 0.000 0.284 61 R C -1.792 174.648 176.300 0.234 0.000 0.998 61 R CA -0.691 55.569 56.100 0.267 0.000 0.895 61 R CB 1.271 31.695 30.300 0.207 0.000 1.195 61 R HN 0.516 nan 8.270 nan 0.000 0.450 62 L N 5.451 126.601 121.223 -0.121 0.000 2.331 62 L HA 0.305 4.672 4.340 0.046 0.000 0.278 62 L C 0.073 176.795 176.870 -0.247 0.000 1.106 62 L CA 0.146 54.607 54.840 -0.633 0.000 0.824 62 L CB 0.655 42.172 42.059 -0.903 0.000 1.142 62 L HN 0.776 nan 8.230 nan 0.000 0.443 63 I N 1.831 122.288 120.570 -0.188 0.000 2.726 63 I HA 0.220 4.417 4.170 0.046 0.000 0.243 63 I C 0.845 176.923 176.117 -0.065 0.000 1.082 63 I CA 0.633 61.903 61.300 -0.050 0.000 1.447 63 I CB -0.483 37.546 38.000 0.049 0.000 1.250 63 I HN 0.682 nan 8.210 nan 0.000 0.453 64 S N -0.540 115.128 115.700 -0.052 0.000 2.588 64 S HA 0.511 5.009 4.470 0.046 0.000 0.269 64 S C -1.345 173.284 174.600 0.047 0.000 1.157 64 S CA -0.707 57.500 58.200 0.012 0.000 0.824 64 S CB 1.869 65.123 63.200 0.089 0.000 1.126 64 S HN 0.101 nan 8.310 nan 0.000 0.464 65 K N 1.239 121.682 120.400 0.072 0.000 2.385 65 K HA 0.734 5.082 4.320 0.046 0.000 0.248 65 K C -1.525 175.168 176.600 0.154 0.000 0.955 65 K CA -0.652 55.643 56.287 0.013 0.000 0.816 65 K CB 1.722 34.191 32.500 -0.052 0.000 1.250 65 K HN 0.546 nan 8.250 nan 0.000 0.434 66 F N -0.790 119.243 119.950 0.138 0.000 2.641 66 F HA 0.400 4.955 4.527 0.046 0.000 0.308 66 F C -0.871 175.043 175.800 0.189 0.000 1.105 66 F CA -1.152 56.936 58.000 0.147 0.000 0.964 66 F CB 1.322 40.419 39.000 0.162 0.000 1.294 66 F HN 0.494 nan 8.300 nan 0.000 0.442 67 D N -0.932 119.630 120.400 0.270 0.000 2.692 67 D HA 0.282 4.950 4.640 0.046 0.000 0.290 67 D C -0.557 175.894 176.300 0.252 0.000 1.455 67 D CA -0.167 53.953 54.000 0.201 0.000 0.796 67 D CB 0.709 41.553 40.800 0.073 0.000 1.131 67 D HN 0.523 nan 8.370 nan 0.000 0.467 68 T N -0.492 114.273 114.554 0.351 0.000 2.912 68 T HA 0.253 4.630 4.350 0.046 0.000 0.299 68 T C 1.143 176.024 174.700 0.302 0.000 1.052 68 T CA -0.551 61.717 62.100 0.281 0.000 0.996 68 T CB 2.289 71.290 68.868 0.220 0.000 1.070 68 T HN -0.206 nan 8.240 nan 0.000 0.465 69 V N 2.683 122.758 119.914 0.268 0.000 2.287 69 V HA -0.143 4.004 4.120 0.046 0.000 0.248 69 V C 2.250 178.544 176.094 0.334 0.000 1.053 69 V CA 1.890 64.349 62.300 0.265 0.000 1.027 69 V CB -0.502 31.486 31.823 0.276 0.000 0.646 69 V HN 0.801 nan 8.190 nan 0.000 0.447 70 E N 0.190 120.577 120.200 0.311 0.000 2.110 70 E HA -0.186 4.192 4.350 0.046 0.000 0.193 70 E C 1.955 178.679 176.600 0.206 0.000 0.988 70 E CA 1.377 57.948 56.400 0.284 0.000 0.804 70 E CB -0.337 29.498 29.700 0.224 0.000 0.745 70 E HN 0.582 nan 8.360 nan 0.000 0.458 71 D N -0.529 119.977 120.400 0.176 0.000 2.224 71 D HA -0.105 4.562 4.640 0.046 0.000 0.205 71 D C 1.593 177.827 176.300 -0.109 0.000 0.965 71 D CA 0.414 54.483 54.000 0.116 0.000 0.852 71 D CB -0.142 40.789 40.800 0.219 0.000 0.947 71 D HN 0.145 nan 8.370 nan 0.000 0.494 72 F N 0.254 119.973 119.950 -0.386 0.000 2.060 72 F HA -0.141 4.412 4.527 0.044 0.000 0.295 72 F C 1.941 177.354 175.800 -0.644 0.000 1.120 72 F CA 1.380 58.778 58.000 -1.004 0.000 1.205 72 F CB -0.744 37.687 39.000 -0.948 0.000 0.986 72 F HN -0.089 nan 8.300 nan 0.000 0.470 73 W N 0.561 121.679 121.300 -0.304 0.000 2.342 73 W HA -0.113 4.576 4.660 0.049 0.000 0.297 73 W C 2.650 179.028 176.519 -0.235 0.000 1.213 73 W CA 1.554 58.716 57.345 -0.306 0.000 1.251 73 W CB -0.919 28.508 29.460 -0.054 0.000 1.136 73 W HN 0.152 nan 8.180 nan 0.000 0.526 74 A N -0.126 122.735 122.820 0.068 0.000 1.933 74 A HA -0.167 4.181 4.320 0.046 0.000 0.218 74 A C 1.867 179.488 177.584 0.063 0.000 1.175 74 A CA 1.598 53.717 52.037 0.137 0.000 0.628 74 A CB -0.833 18.239 19.000 0.121 0.000 0.814 74 A HN 0.276 nan 8.150 nan 0.000 0.444 75 L N -1.732 119.386 121.223 -0.174 0.000 1.993 75 L HA -0.066 4.302 4.340 0.046 0.000 0.206 75 L C 2.242 178.934 176.870 -0.296 0.000 1.074 75 L CA 2.360 57.069 54.840 -0.218 0.000 0.746 75 L CB -1.329 40.522 42.059 -0.346 0.000 0.896 75 L HN 0.467 nan 8.230 nan 0.000 0.435 76 Y N 1.158 121.048 120.300 -0.683 0.000 2.102 76 Y HA -0.359 4.218 4.550 0.044 0.000 0.280 76 Y C 2.329 178.041 175.900 -0.313 0.000 1.178 76 Y CA 2.542 60.277 58.100 -0.608 0.000 1.146 76 Y CB -0.710 37.114 38.460 -1.061 0.000 0.968 76 Y HN 0.483 nan 8.280 nan 0.000 0.504 77 N N -1.665 116.854 118.700 -0.301 0.000 2.520 77 N HA -0.124 4.644 4.740 0.046 0.000 0.185 77 N C 0.015 175.070 175.510 -0.758 0.000 1.068 77 N CA 0.894 53.663 53.050 -0.468 0.000 0.911 77 N CB -0.133 38.094 38.487 -0.434 0.000 0.961 77 N HN 0.509 nan 8.380 nan 0.000 0.446 78 H N -1.102 117.868 119.070 -0.166 0.000 2.575 78 H HA 0.351 4.933 4.556 0.045 0.000 0.256 78 H C -1.076 174.174 175.328 -0.130 0.000 1.162 78 H CA -0.403 55.572 56.048 -0.122 0.000 0.969 78 H CB 0.691 30.403 29.762 -0.083 0.000 1.796 78 H HN 0.049 nan 8.280 nan 0.000 0.607 79 I N 0.447 120.936 120.570 -0.135 0.000 2.969 79 I HA 0.216 4.413 4.170 0.046 0.000 0.307 79 I C -0.796 175.272 176.117 -0.082 0.000 1.149 79 I CA -0.695 60.552 61.300 -0.088 0.000 1.008 79 I CB 1.852 39.786 38.000 -0.110 0.000 1.232 79 I HN 0.062 nan 8.210 nan 0.000 0.435 80 Q N 3.752 123.573 119.800 0.034 0.000 2.428 80 Q HA 0.295 4.662 4.340 0.046 0.000 0.276 80 Q C -0.925 175.171 176.000 0.160 0.000 1.059 80 Q CA 0.032 55.874 55.803 0.066 0.000 0.923 80 Q CB 0.559 29.330 28.738 0.055 0.000 1.283 80 Q HN 0.511 nan 8.270 nan 0.000 0.447 81 L N 0.786 122.070 121.223 0.102 0.000 2.453 81 L HA 0.019 4.387 4.340 0.046 0.000 0.261 81 L C 1.458 178.470 176.870 0.236 0.000 1.179 81 L CA -0.109 54.833 54.840 0.170 0.000 0.813 81 L CB 0.830 42.956 42.059 0.111 0.000 1.110 81 L HN 0.754 nan 8.230 nan 0.000 0.466 82 S N -0.108 115.764 115.700 0.285 0.000 2.383 82 S HA -0.202 4.296 4.470 0.046 0.000 0.229 82 S C 1.937 176.556 174.600 0.033 0.000 1.030 82 S CA 1.597 59.865 58.200 0.113 0.000 1.002 82 S CB -0.289 62.915 63.200 0.007 0.000 0.829 82 S HN 0.888 nan 8.310 nan 0.000 0.467 83 S N 2.445 118.187 115.700 0.070 0.000 2.442 83 S HA -0.048 4.450 4.470 0.046 0.000 0.236 83 S C 1.285 175.897 174.600 0.020 0.000 1.007 83 S CA 0.866 59.091 58.200 0.041 0.000 0.965 83 S CB -0.386 62.845 63.200 0.053 0.000 0.773 83 S HN 0.435 nan 8.310 nan 0.000 0.504 84 N N 1.115 119.827 118.700 0.020 0.000 2.412 84 N HA 0.286 5.054 4.740 0.046 0.000 0.184 84 N C 0.234 175.730 175.510 -0.024 0.000 1.101 84 N CA 0.085 53.135 53.050 -0.000 0.000 0.881 84 N CB -0.197 38.290 38.487 0.002 0.000 0.969 84 N HN 0.460 nan 8.380 nan 0.000 0.459 85 L N 0.892 122.089 121.223 -0.043 0.000 2.452 85 L HA 0.182 4.550 4.340 0.046 0.000 0.267 85 L C 0.923 177.780 176.870 -0.022 0.000 1.188 85 L CA -0.087 54.717 54.840 -0.060 0.000 0.821 85 L CB 0.465 42.452 42.059 -0.120 0.000 1.102 85 L HN -0.070 nan 8.230 nan 0.000 0.470 86 M N 2.188 121.788 119.600 0.001 0.000 2.241 86 M HA 0.221 4.728 4.480 0.046 0.000 0.335 86 M C -2.113 174.187 176.300 0.000 0.000 1.122 86 M CA -1.458 53.843 55.300 0.002 0.000 1.164 86 M CB 0.598 33.203 32.600 0.008 0.000 1.459 86 M HN 0.233 nan 8.290 nan 0.000 0.461 87 P HA 0.018 nan 4.420 nan 0.000 0.261 87 P C 0.439 177.747 177.300 0.013 0.000 1.183 87 P CA 1.036 64.142 63.100 0.010 0.000 0.761 87 P CB 0.418 32.125 31.700 0.013 0.000 0.785 88 G N 1.446 110.264 108.800 0.029 0.000 2.213 88 G HA2 -0.215 3.772 3.960 0.046 0.000 0.226 88 G HA3 -0.215 3.772 3.960 0.046 0.000 0.226 88 G C 0.193 175.139 174.900 0.077 0.000 0.992 88 G CA -0.283 44.855 45.100 0.063 0.000 0.632 88 G HN 0.627 nan 8.290 nan 0.000 0.511 89 C N 1.836 121.133 119.300 -0.005 0.000 2.405 89 C HA 0.763 5.251 4.460 0.046 0.000 0.365 89 C C -0.123 174.826 174.990 -0.068 0.000 1.233 89 C CA -0.726 58.237 59.018 -0.092 0.000 2.230 89 C CB 1.152 28.831 27.740 -0.103 0.000 2.443 89 C HN 0.471 nan 8.230 nan 0.000 0.556 90 D N -0.298 120.039 120.400 -0.104 0.000 2.490 90 D HA 0.447 5.114 4.640 0.046 0.000 0.232 90 D C -1.157 175.114 176.300 -0.047 0.000 1.053 90 D CA -0.154 53.800 54.000 -0.077 0.000 0.914 90 D CB 1.230 42.010 40.800 -0.034 0.000 1.431 90 D HN 0.571 nan 8.370 nan 0.000 0.483 91 Y N -0.059 120.201 120.300 -0.067 0.000 2.446 91 Y HA 0.450 5.025 4.550 0.042 0.000 0.345 91 Y C -0.105 175.847 175.900 0.086 0.000 0.984 91 Y CA -0.584 57.557 58.100 0.069 0.000 1.058 91 Y CB 2.101 40.526 38.460 -0.059 0.000 1.220 91 Y HN 0.155 nan 8.280 nan 0.000 0.455 92 S N 3.511 119.541 115.700 0.550 0.000 2.547 92 S HA 0.494 4.991 4.470 0.046 0.000 0.281 92 S C -1.789 173.290 174.600 0.798 0.000 1.118 92 S CA -0.621 57.937 58.200 0.597 0.000 0.947 92 S CB 1.869 65.291 63.200 0.370 0.000 1.053 92 S HN 0.481 nan 8.310 nan 0.000 0.482 93 L N 3.684 125.374 121.223 0.778 0.000 2.342 93 L HA 0.727 5.094 4.340 0.046 0.000 0.276 93 L C -1.910 175.270 176.870 0.518 0.000 0.997 93 L CA -0.096 55.113 54.840 0.616 0.000 0.838 93 L CB 0.312 42.562 42.059 0.317 0.000 1.224 93 L HN 0.559 nan 8.230 nan 0.000 0.416 94 F N 2.759 123.025 119.950 0.527 0.000 2.577 94 F HA 0.519 5.082 4.527 0.060 0.000 0.318 94 F C 0.283 176.272 175.800 0.315 0.000 1.065 94 F CA -0.910 57.346 58.000 0.427 0.000 0.929 94 F CB 1.769 40.899 39.000 0.215 0.000 1.237 94 F HN 0.254 nan 8.300 nan 0.000 0.468 95 K N 1.217 121.665 120.400 0.080 0.000 2.489 95 K HA -0.024 4.323 4.320 0.046 0.000 0.278 95 K C -0.537 176.018 176.600 -0.074 0.000 1.000 95 K CA 0.021 56.068 56.287 -0.399 0.000 1.012 95 K CB 0.188 32.438 32.500 -0.417 0.000 0.903 95 K HN 0.514 nan 8.250 nan 0.000 0.485 96 D N 1.160 121.455 120.400 -0.176 0.000 2.583 96 D HA -0.034 4.634 4.640 0.046 0.000 0.232 96 D C 1.078 177.391 176.300 0.023 0.000 1.128 96 D CA 2.038 56.020 54.000 -0.030 0.000 0.859 96 D CB 0.339 41.073 40.800 -0.110 0.000 1.169 96 D HN 0.678 nan 8.370 nan 0.000 0.481 97 G N 2.768 111.633 108.800 0.109 0.000 2.195 97 G HA2 -0.226 3.762 3.960 0.046 0.000 0.246 97 G HA3 -0.226 3.762 3.960 0.046 0.000 0.246 97 G C 0.420 175.385 174.900 0.109 0.000 0.984 97 G CA 0.212 45.369 45.100 0.095 0.000 0.633 97 G HN 0.554 nan 8.290 nan 0.000 0.525 98 I N 1.597 122.257 120.570 0.151 0.000 2.382 98 I HA 0.371 4.568 4.170 0.046 0.000 0.286 98 I C -0.019 176.114 176.117 0.026 0.000 1.002 98 I CA -0.755 60.631 61.300 0.143 0.000 1.135 98 I CB 1.526 39.689 38.000 0.271 0.000 1.288 98 I HN 0.079 nan 8.210 nan 0.000 0.448 99 E N 7.850 127.947 120.200 -0.171 0.000 2.313 99 E HA 0.171 4.548 4.350 0.046 0.000 0.276 99 E C -2.030 174.065 176.600 -0.842 0.000 1.031 99 E CA -1.669 54.373 56.400 -0.596 0.000 0.857 99 E CB 0.662 30.096 29.700 -0.444 0.000 1.040 99 E HN 0.345 nan 8.360 nan 0.000 0.408 100 P HA -0.049 nan 4.420 nan 0.000 0.232 100 P C -0.874 175.837 177.300 -0.981 0.000 1.738 100 P CA 0.547 62.481 63.100 -1.943 0.000 0.948 100 P CB -0.503 30.067 31.700 -1.883 0.000 1.943 101 M N -2.965 116.355 119.600 -0.468 0.000 2.531 101 M HA 0.392 4.899 4.480 0.046 0.000 0.286 101 M C 0.062 176.420 176.300 0.097 0.000 1.232 101 M CA -1.016 54.188 55.300 -0.161 0.000 0.877 101 M CB 1.256 33.815 32.600 -0.069 0.000 1.726 101 M HN -0.276 nan 8.290 nan 0.000 0.463 102 W N 1.010 122.265 121.300 -0.076 0.000 2.341 102 W HA -0.103 4.588 4.660 0.052 0.000 0.283 102 W C 1.274 177.739 176.519 -0.090 0.000 1.215 102 W CA 1.615 58.838 57.345 -0.203 0.000 1.211 102 W CB -1.075 28.205 29.460 -0.299 0.000 1.131 102 W HN 0.835 nan 8.180 nan 0.000 0.552 103 E N -0.262 120.032 120.200 0.156 0.000 2.338 103 E HA -0.110 4.267 4.350 0.046 0.000 0.197 103 E C 0.850 177.491 176.600 0.069 0.000 1.007 103 E CA 0.532 56.987 56.400 0.092 0.000 0.849 103 E CB -0.240 29.495 29.700 0.058 0.000 0.774 103 E HN 0.033 nan 8.360 nan 0.000 0.506 104 D N 0.544 120.985 120.400 0.069 0.000 2.414 104 D HA -0.070 4.598 4.640 0.046 0.000 0.242 104 D C 0.827 177.182 176.300 0.091 0.000 1.129 104 D CA 0.087 54.124 54.000 0.063 0.000 0.885 104 D CB 0.865 41.697 40.800 0.054 0.000 1.198 104 D HN -0.035 nan 8.370 nan 0.000 0.437 105 E N 2.696 122.941 120.200 0.075 0.000 2.160 105 E HA -0.181 4.197 4.350 0.046 0.000 0.195 105 E C 1.466 178.125 176.600 0.098 0.000 0.991 105 E CA 1.107 57.551 56.400 0.074 0.000 0.810 105 E CB 0.095 29.830 29.700 0.057 0.000 0.742 105 E HN 0.509 nan 8.360 nan 0.000 0.466 106 K N 0.248 120.722 120.400 0.123 0.000 2.432 106 K HA 0.021 4.369 4.320 0.046 0.000 0.196 106 K C 1.359 178.094 176.600 0.225 0.000 1.038 106 K CA 0.380 56.761 56.287 0.157 0.000 0.986 106 K CB 0.238 32.832 32.500 0.157 0.000 0.782 106 K HN -0.006 nan 8.250 nan 0.000 0.485 107 N N 0.293 119.140 118.700 0.244 0.000 2.407 107 N HA 0.022 4.789 4.740 0.046 0.000 0.182 107 N C 0.997 176.652 175.510 0.241 0.000 1.079 107 N CA 0.259 53.506 53.050 0.329 0.000 0.882 107 N CB 0.309 39.050 38.487 0.423 0.000 1.106 107 N HN 0.017 nan 8.380 nan 0.000 0.461 108 K N 1.288 121.777 120.400 0.150 0.000 2.049 108 K HA -0.132 4.215 4.320 0.046 0.000 0.219 108 K C 1.097 177.716 176.600 0.032 0.000 1.056 108 K CA 1.700 58.033 56.287 0.077 0.000 0.946 108 K CB -0.008 32.525 32.500 0.055 0.000 0.723 108 K HN 0.120 nan 8.250 nan 0.000 0.453 109 R N -0.220 120.305 120.500 0.041 0.000 2.388 109 R HA 0.124 4.492 4.340 0.046 0.000 0.247 109 R C 0.868 177.167 176.300 -0.000 0.000 0.931 109 R CA -0.100 56.001 56.100 0.001 0.000 1.082 109 R CB 0.831 31.139 30.300 0.013 0.000 1.135 109 R HN 0.161 nan 8.270 nan 0.000 0.525 110 G N -0.450 108.374 108.800 0.040 0.000 2.531 110 G HA2 0.598 4.585 3.960 0.046 0.000 0.253 110 G HA3 0.598 4.585 3.960 0.046 0.000 0.253 110 G C -0.130 174.533 174.900 -0.395 0.000 1.439 110 G CA -0.007 45.089 45.100 -0.007 0.000 1.056 110 G HN 0.271 nan 8.290 nan 0.000 0.555 111 G N -1.524 106.869 108.800 -0.678 0.000 2.554 111 G HA2 0.616 4.604 3.960 0.046 0.000 0.306 111 G HA3 0.616 4.604 3.960 0.046 0.000 0.306 111 G C -1.410 172.642 174.900 -1.414 0.000 1.320 111 G CA -0.649 43.595 45.100 -1.427 0.000 0.800 111 G HN 0.885 nan 8.290 nan 0.000 0.481 112 R N -1.242 118.311 120.500 -1.577 0.000 2.698 112 R HA 0.448 4.815 4.340 0.046 0.000 0.275 112 R C -1.962 173.933 176.300 -0.675 0.000 1.001 112 R CA -1.053 54.587 56.100 -0.768 0.000 0.896 112 R CB 1.579 31.665 30.300 -0.356 0.000 1.218 112 R HN 0.508 nan 8.270 nan 0.000 0.462 113 W N 3.443 124.755 121.300 0.020 0.000 2.342 113 W HA 0.363 5.050 4.660 0.046 0.000 0.310 113 W C -0.043 176.612 176.519 0.227 0.000 1.128 113 W CA -0.651 56.824 57.345 0.217 0.000 1.322 113 W CB 1.208 30.864 29.460 0.328 0.000 1.251 113 W HN 0.185 nan 8.180 nan 0.000 0.439 114 L N 6.356 127.802 121.223 0.370 0.000 2.272 114 L HA 0.519 4.887 4.340 0.046 0.000 0.289 114 L C -0.589 176.466 176.870 0.308 0.000 1.032 114 L CA -0.663 54.359 54.840 0.303 0.000 0.810 114 L CB 0.749 42.907 42.059 0.165 0.000 1.205 114 L HN 0.359 nan 8.230 nan 0.000 0.422 115 I N 4.145 124.898 120.570 0.306 0.000 2.330 115 I HA 0.217 4.414 4.170 0.046 0.000 0.289 115 I C 0.035 176.283 176.117 0.219 0.000 1.001 115 I CA -0.298 61.136 61.300 0.223 0.000 1.193 115 I CB 1.826 39.926 38.000 0.167 0.000 1.345 115 I HN 0.486 nan 8.210 nan 0.000 0.461 116 T N 6.980 121.642 114.554 0.181 0.000 2.767 116 T HA 0.441 4.818 4.350 0.046 0.000 0.288 116 T C -0.150 174.657 174.700 0.178 0.000 0.963 116 T CA -0.461 61.740 62.100 0.167 0.000 1.019 116 T CB 0.980 69.926 68.868 0.130 0.000 0.923 116 T HN 0.143 nan 8.240 nan 0.000 0.468 117 L N 3.677 125.009 121.223 0.182 0.000 2.322 117 L HA 0.419 4.786 4.340 0.046 0.000 0.279 117 L C 0.819 177.757 176.870 0.113 0.000 1.036 117 L CA -0.538 54.407 54.840 0.174 0.000 0.807 117 L CB 1.252 43.417 42.059 0.177 0.000 1.226 117 L HN 0.683 nan 8.230 nan 0.000 0.433 118 N N 1.654 120.410 118.700 0.093 0.000 2.513 118 N HA -0.061 4.707 4.740 0.046 0.000 0.268 118 N C 0.823 176.363 175.510 0.051 0.000 1.180 118 N CA -0.212 52.878 53.050 0.066 0.000 0.948 118 N CB 1.334 39.854 38.487 0.056 0.000 1.083 118 N HN 0.453 nan 8.380 nan 0.000 0.455 119 K N 1.958 122.385 120.400 0.045 0.000 2.074 119 K HA -0.164 4.183 4.320 0.046 0.000 0.209 119 K C 1.389 178.004 176.600 0.025 0.000 1.048 119 K CA 1.780 58.089 56.287 0.036 0.000 0.926 119 K CB -0.018 32.502 32.500 0.033 0.000 0.713 119 K HN 0.655 nan 8.250 nan 0.000 0.444 120 Q N -0.181 119.632 119.800 0.022 0.000 2.415 120 Q HA 0.018 4.386 4.340 0.046 0.000 0.206 120 Q C 0.524 176.528 176.000 0.006 0.000 0.946 120 Q CA 0.430 56.241 55.803 0.014 0.000 0.951 120 Q CB 0.515 29.261 28.738 0.014 0.000 1.026 120 Q HN 0.336 nan 8.270 nan 0.000 0.510 121 Q N 0.522 120.324 119.800 0.004 0.000 2.217 121 Q HA 0.122 4.489 4.340 0.046 0.000 0.217 121 Q C 1.601 177.576 176.000 -0.042 0.000 0.844 121 Q CA 0.009 55.801 55.803 -0.019 0.000 0.957 121 Q CB 0.638 29.369 28.738 -0.012 0.000 1.127 121 Q HN 0.412 nan 8.270 nan 0.000 0.503 122 R N 1.515 122.006 120.500 -0.015 0.000 2.115 122 R HA -0.159 4.208 4.340 0.046 0.000 0.239 122 R C 2.092 178.378 176.300 -0.023 0.000 1.133 122 R CA 2.020 58.114 56.100 -0.009 0.000 0.935 122 R CB -0.265 30.042 30.300 0.012 0.000 0.853 122 R HN 0.041 nan 8.270 nan 0.000 0.433 123 R N 0.106 120.597 120.500 -0.014 0.000 2.103 123 R HA -0.136 4.232 4.340 0.046 0.000 0.242 123 R C 2.067 178.349 176.300 -0.030 0.000 1.142 123 R CA 2.281 58.375 56.100 -0.011 0.000 0.960 123 R CB -0.328 29.969 30.300 -0.004 0.000 0.858 123 R HN 0.595 nan 8.270 nan 0.000 0.439 124 S N -1.119 114.547 115.700 -0.057 0.000 2.501 124 S HA 0.028 4.526 4.470 0.046 0.000 0.220 124 S C 0.848 175.340 174.600 -0.180 0.000 0.997 124 S CA 0.521 58.671 58.200 -0.082 0.000 0.919 124 S CB 0.429 63.590 63.200 -0.064 0.000 0.778 124 S HN 0.297 nan 8.310 nan 0.000 0.523 125 D N 0.576 120.808 120.400 -0.279 0.000 2.626 125 D HA 0.231 4.899 4.640 0.046 0.000 0.274 125 D C 1.688 177.642 176.300 -0.577 0.000 1.045 125 D CA 0.082 53.674 54.000 -0.680 0.000 0.925 125 D CB -0.524 39.780 40.800 -0.828 0.000 1.260 125 D HN 0.229 nan 8.370 nan 0.000 0.490 126 L N 2.026 123.130 121.223 -0.198 0.000 1.978 126 L HA -0.214 4.153 4.340 0.046 0.000 0.218 126 L C 1.365 178.355 176.870 0.199 0.000 1.075 126 L CA 2.073 56.938 54.840 0.040 0.000 0.767 126 L CB -0.487 41.612 42.059 0.067 0.000 0.890 126 L HN -0.109 nan 8.230 nan 0.000 0.434 127 D N -1.287 119.218 120.400 0.175 0.000 2.183 127 D HA -0.169 4.498 4.640 0.046 0.000 0.203 127 D C 2.264 178.751 176.300 0.312 0.000 0.969 127 D CA 1.146 55.327 54.000 0.302 0.000 0.842 127 D CB -0.183 40.763 40.800 0.244 0.000 0.957 127 D HN 0.401 nan 8.370 nan 0.000 0.484 128 R N 0.105 120.713 120.500 0.180 0.000 2.073 128 R HA -0.082 4.286 4.340 0.046 0.000 0.234 128 R C 2.377 178.888 176.300 0.352 0.000 1.134 128 R CA 0.968 57.183 56.100 0.191 0.000 0.952 128 R CB -0.417 29.934 30.300 0.085 0.000 0.850 128 R HN 0.167 nan 8.270 nan 0.000 0.433 129 F N -0.609 119.453 119.950 0.187 0.000 2.134 129 F HA -0.275 4.278 4.527 0.045 0.000 0.299 129 F C 2.447 178.426 175.800 0.299 0.000 1.097 129 F CA 0.412 58.532 58.000 0.200 0.000 1.264 129 F CB -0.388 38.735 39.000 0.206 0.000 1.001 129 F HN 0.327 nan 8.300 nan 0.000 0.479 130 W N 1.292 122.810 121.300 0.364 0.000 2.355 130 W HA -0.263 4.423 4.660 0.044 0.000 0.309 130 W C 2.256 178.902 176.519 0.213 0.000 1.206 130 W CA 0.956 58.475 57.345 0.291 0.000 1.284 130 W CB -0.406 29.231 29.460 0.295 0.000 1.145 130 W HN 0.042 nan 8.180 nan 0.000 0.502 131 L N 1.801 123.069 121.223 0.075 0.000 2.017 131 L HA -0.187 4.180 4.340 0.046 0.000 0.208 131 L C 2.253 179.015 176.870 -0.180 0.000 1.073 131 L CA 2.268 57.002 54.840 -0.177 0.000 0.745 131 L CB -1.178 40.832 42.059 -0.082 0.000 0.894 131 L HN 0.003 nan 8.230 nan 0.000 0.432 132 E N -1.138 119.059 120.200 -0.006 0.000 2.118 132 E HA -0.202 4.175 4.350 0.046 0.000 0.195 132 E C 1.913 178.479 176.600 -0.057 0.000 0.992 132 E CA 1.722 58.114 56.400 -0.013 0.000 0.804 132 E CB -0.200 29.547 29.700 0.078 0.000 0.741 132 E HN 0.570 nan 8.360 nan 0.000 0.458 133 T N 1.535 116.081 114.554 -0.012 0.000 2.708 133 T HA -0.116 4.261 4.350 0.046 0.000 0.266 133 T C 1.977 176.478 174.700 -0.331 0.000 1.037 133 T CA 0.818 62.910 62.100 -0.014 0.000 1.146 133 T CB -0.214 68.727 68.868 0.122 0.000 0.865 133 T HN 0.090 nan 8.240 nan 0.000 0.435 134 L N 0.527 121.391 121.223 -0.598 0.000 2.042 134 L HA -0.074 4.293 4.340 0.046 0.000 0.210 134 L C 2.471 178.920 176.870 -0.702 0.000 1.076 134 L CA 1.173 55.582 54.840 -0.719 0.000 0.749 134 L CB -0.686 40.944 42.059 -0.716 0.000 0.893 134 L HN 0.254 nan 8.230 nan 0.000 0.432 135 L N -1.573 119.309 121.223 -0.568 0.000 2.141 135 L HA -0.230 4.138 4.340 0.046 0.000 0.209 135 L C 2.716 179.351 176.870 -0.392 0.000 1.094 135 L CA 0.699 55.232 54.840 -0.511 0.000 0.763 135 L CB -0.539 41.322 42.059 -0.330 0.000 0.908 135 L HN 0.402 nan 8.230 nan 0.000 0.437 136 C N -0.084 119.026 119.300 -0.316 0.000 2.462 136 C HA -0.128 4.360 4.460 0.046 0.000 0.278 136 C C 2.729 177.547 174.990 -0.288 0.000 1.253 136 C CA 0.534 59.370 59.018 -0.303 0.000 1.713 136 C CB -0.613 27.034 27.740 -0.156 0.000 2.049 136 C HN 0.379 nan 8.230 nan 0.000 0.477 137 L N 0.251 121.301 121.223 -0.288 0.000 1.943 137 L HA -0.190 4.177 4.340 0.046 0.000 0.215 137 L C 2.369 178.960 176.870 -0.465 0.000 1.074 137 L CA 1.794 56.423 54.840 -0.352 0.000 0.759 137 L CB -0.758 40.828 42.059 -0.788 0.000 0.888 137 L HN 0.295 nan 8.230 nan 0.000 0.433 138 I N 0.037 120.114 120.570 -0.821 0.000 2.248 138 I HA -0.267 3.931 4.170 0.046 0.000 0.248 138 I C 2.259 178.227 176.117 -0.247 0.000 1.107 138 I CA 1.700 62.601 61.300 -0.665 0.000 1.373 138 I CB -0.525 36.931 38.000 -0.907 0.000 1.055 138 I HN 0.329 nan 8.210 nan 0.000 0.418 139 G N -0.777 107.865 108.800 -0.263 0.000 2.920 139 G HA2 -0.061 3.926 3.960 0.046 0.000 0.208 139 G HA3 -0.061 3.926 3.960 0.046 0.000 0.208 139 G C 0.390 175.238 174.900 -0.086 0.000 1.159 139 G CA -0.066 44.940 45.100 -0.155 0.000 0.784 139 G HN 0.418 nan 8.290 nan 0.000 0.535 140 E N 0.076 120.252 120.200 -0.040 0.000 2.320 140 E HA -0.176 4.201 4.350 0.046 0.000 0.234 140 E C 1.219 177.782 176.600 -0.062 0.000 1.183 140 E CA 0.831 57.256 56.400 0.042 0.000 0.713 140 E CB -2.267 27.490 29.700 0.094 0.000 1.226 140 E HN 0.433 nan 8.360 nan 0.000 0.382 141 S N -1.310 114.221 115.700 -0.282 0.000 2.547 141 S HA -0.015 4.482 4.470 0.046 0.000 0.235 141 S C 1.140 175.472 174.600 -0.446 0.000 0.980 141 S CA 0.497 58.432 58.200 -0.441 0.000 0.941 141 S CB -0.192 62.594 63.200 -0.690 0.000 0.763 141 S HN 0.361 nan 8.310 nan 0.000 0.532 142 F N 1.634 121.655 119.950 0.118 0.000 2.693 142 F HA 0.139 4.694 4.527 0.046 0.000 0.303 142 F C 1.077 177.018 175.800 0.235 0.000 1.097 142 F CA -0.517 57.621 58.000 0.230 0.000 1.330 142 F CB -0.300 38.824 39.000 0.207 0.000 1.067 142 F HN -0.049 nan 8.300 nan 0.000 0.565 143 D N 0.695 121.223 120.400 0.213 0.000 4.056 143 D HA -0.349 4.318 4.640 0.046 0.000 0.169 143 D C 1.042 177.352 176.300 0.017 0.000 0.744 143 D CA 2.012 56.068 54.000 0.093 0.000 1.006 143 D CB -0.860 39.976 40.800 0.060 0.000 0.448 143 D HN 0.239 nan 8.370 nan 0.000 0.412 144 D N -0.359 119.954 120.400 -0.146 0.000 2.309 144 D HA -0.140 4.527 4.640 0.046 0.000 0.212 144 D C 1.388 177.431 176.300 -0.428 0.000 0.968 144 D CA 0.918 54.708 54.000 -0.349 0.000 0.882 144 D CB -0.161 40.302 40.800 -0.561 0.000 0.918 144 D HN 0.502 nan 8.370 nan 0.000 0.503 145 Y N 0.131 120.422 120.300 -0.015 0.000 2.584 145 Y HA 0.145 4.722 4.550 0.045 0.000 0.254 145 Y C 2.150 178.113 175.900 0.106 0.000 1.177 145 Y CA -0.386 57.729 58.100 0.026 0.000 1.216 145 Y CB 0.623 39.090 38.460 0.012 0.000 1.172 145 Y HN -0.187 nan 8.280 nan 0.000 0.529 146 S N 0.150 115.989 115.700 0.232 0.000 2.383 146 S HA -0.191 4.306 4.470 0.046 0.000 0.229 146 S C 1.163 175.869 174.600 0.176 0.000 1.030 146 S CA 1.655 59.999 58.200 0.239 0.000 1.002 146 S CB -0.171 63.138 63.200 0.181 0.000 0.829 146 S HN 0.491 nan 8.310 nan 0.000 0.467 147 D N 0.804 121.278 120.400 0.123 0.000 2.378 147 D HA 0.023 4.690 4.640 0.046 0.000 0.227 147 D C 0.792 177.156 176.300 0.106 0.000 1.012 147 D CA 0.562 54.617 54.000 0.092 0.000 0.905 147 D CB -0.263 40.572 40.800 0.057 0.000 0.895 147 D HN 0.368 nan 8.370 nan 0.000 0.532 148 D N -0.871 119.609 120.400 0.134 0.000 2.346 148 D HA 0.013 4.680 4.640 0.046 0.000 0.206 148 D C 0.120 176.490 176.300 0.116 0.000 1.001 148 D CA 0.171 54.243 54.000 0.121 0.000 0.871 148 D CB 0.853 41.724 40.800 0.117 0.000 0.943 148 D HN -0.069 nan 8.370 nan 0.000 0.518 149 V N 0.945 120.927 119.914 0.112 0.000 2.488 149 V HA 0.006 4.153 4.120 0.046 0.000 0.277 149 V C 0.956 177.134 176.094 0.140 0.000 1.046 149 V CA -0.255 62.105 62.300 0.100 0.000 0.986 149 V CB 1.413 33.301 31.823 0.108 0.000 0.989 149 V HN 0.349 nan 8.190 nan 0.000 0.475 150 C N 3.273 122.661 119.300 0.147 0.000 2.513 150 C HA 0.640 5.127 4.460 0.046 0.000 0.292 150 C C 1.311 176.181 174.990 -0.200 0.000 1.359 150 C CA 0.546 59.650 59.018 0.143 0.000 1.778 150 C CB -0.428 27.556 27.740 0.406 0.000 2.180 150 C HN 1.115 nan 8.230 nan 0.000 0.509 151 G N -0.611 107.886 108.800 -0.505 0.000 2.360 151 G HA2 0.570 4.557 3.960 0.046 0.000 0.276 151 G HA3 0.570 4.557 3.960 0.046 0.000 0.276 151 G C -2.156 172.354 174.900 -0.649 0.000 1.256 151 G CA 0.351 44.911 45.100 -0.900 0.000 0.890 151 G HN 0.776 nan 8.290 nan 0.000 0.486 152 A N -1.511 121.030 122.820 -0.465 0.000 2.572 152 A HA 0.866 5.213 4.320 0.046 0.000 0.295 152 A C -1.412 176.375 177.584 0.338 0.000 1.072 152 A CA -0.433 51.630 52.037 0.044 0.000 0.691 152 A CB 1.921 21.016 19.000 0.159 0.000 1.291 152 A HN 1.745 nan 8.150 nan 0.000 0.404 153 V N 0.750 120.871 119.914 0.345 0.000 2.656 153 V HA 0.650 4.797 4.120 0.046 0.000 0.307 153 V C -0.679 175.511 176.094 0.161 0.000 1.051 153 V CA -0.686 61.753 62.300 0.231 0.000 0.893 153 V CB 1.656 33.524 31.823 0.076 0.000 0.999 153 V HN 1.018 nan 8.190 nan 0.000 0.426 154 V N 5.095 124.882 119.914 -0.210 0.000 2.357 154 V HA 0.528 4.675 4.120 0.046 0.000 0.284 154 V C -0.308 175.702 176.094 -0.140 0.000 1.018 154 V CA -0.340 61.793 62.300 -0.278 0.000 0.841 154 V CB 1.435 32.736 31.823 -0.870 0.000 0.991 154 V HN 1.012 nan 8.190 nan 0.000 0.437 155 N N 4.900 123.596 118.700 -0.007 0.000 2.437 155 N HA 0.493 5.260 4.740 0.046 0.000 0.259 155 N C -0.949 174.569 175.510 0.014 0.000 0.983 155 N CA -0.553 52.506 53.050 0.014 0.000 0.937 155 N CB 2.079 40.606 38.487 0.068 0.000 1.122 155 N HN 0.477 nan 8.380 nan 0.000 0.499 156 V N 3.836 123.744 119.914 -0.011 0.000 2.348 156 V HA 0.369 4.516 4.120 0.046 0.000 0.270 156 V C 0.062 176.169 176.094 0.022 0.000 1.037 156 V CA -0.269 62.030 62.300 -0.002 0.000 0.872 156 V CB 0.003 31.805 31.823 -0.035 0.000 1.002 156 V HN 0.637 nan 8.190 nan 0.000 0.464 157 R N 3.212 123.734 120.500 0.036 0.000 2.744 157 R HA 0.620 4.987 4.340 0.046 0.000 0.279 157 R C 0.860 177.182 176.300 0.038 0.000 0.977 157 R CA -0.315 55.810 56.100 0.042 0.000 0.906 157 R CB 1.911 32.244 30.300 0.055 0.000 1.197 157 R HN 0.587 nan 8.270 nan 0.000 0.463 158 A N 1.956 124.796 122.820 0.034 0.000 1.933 158 A HA -0.176 4.171 4.320 0.046 0.000 0.218 158 A C 2.157 179.761 177.584 0.033 0.000 1.175 158 A CA 2.361 54.416 52.037 0.029 0.000 0.628 158 A CB -0.478 18.537 19.000 0.026 0.000 0.814 158 A HN 0.734 nan 8.150 nan 0.000 0.444 159 K N -0.783 119.640 120.400 0.038 0.000 2.283 159 K HA 0.348 4.696 4.320 0.046 0.000 0.202 159 K C 1.066 177.693 176.600 0.046 0.000 1.048 159 K CA 1.515 57.826 56.287 0.040 0.000 0.948 159 K CB -1.009 31.517 32.500 0.042 0.000 0.742 159 K HN 2.036 nan 8.250 nan 0.000 0.458 160 G N 0.614 109.445 108.800 0.052 0.000 2.277 160 G HA2 0.244 4.232 3.960 0.046 0.000 0.272 160 G HA3 0.244 4.232 3.960 0.046 0.000 0.272 160 G C -1.851 173.094 174.900 0.075 0.000 1.692 160 G CA -0.353 44.784 45.100 0.062 0.000 0.926 160 G HN 0.188 nan 8.290 nan 0.000 0.720 161 D N 0.952 121.401 120.400 0.083 0.000 2.344 161 D HA 0.483 5.151 4.640 0.046 0.000 0.244 161 D C 0.162 176.545 176.300 0.138 0.000 1.134 161 D CA 0.290 54.349 54.000 0.098 0.000 0.930 161 D CB 1.700 42.557 40.800 0.095 0.000 1.175 161 D HN 0.377 nan 8.370 nan 0.000 0.437 162 K N 0.575 121.066 120.400 0.151 0.000 2.464 162 K HA 0.602 4.950 4.320 0.046 0.000 0.253 162 K C -0.783 175.959 176.600 0.237 0.000 0.933 162 K CA -0.627 55.779 56.287 0.198 0.000 0.801 162 K CB 2.278 34.887 32.500 0.181 0.000 1.271 162 K HN 0.304 nan 8.250 nan 0.000 0.430 163 I N 1.520 122.282 120.570 0.319 0.000 2.647 163 I HA 0.683 4.881 4.170 0.046 0.000 0.295 163 I C -0.960 175.436 176.117 0.464 0.000 1.078 163 I CA -0.746 60.803 61.300 0.415 0.000 1.048 163 I CB 2.182 40.500 38.000 0.530 0.000 1.239 163 I HN 0.735 nan 8.210 nan 0.000 0.421 164 A N 5.343 128.469 122.820 0.509 0.000 2.606 164 A HA 0.863 5.211 4.320 0.046 0.000 0.293 164 A C -1.744 176.129 177.584 0.481 0.000 1.082 164 A CA -0.417 51.939 52.037 0.530 0.000 0.685 164 A CB 1.523 20.840 19.000 0.529 0.000 1.284 164 A HN 0.398 nan 8.150 nan 0.000 0.408 165 I N 0.614 121.411 120.570 0.379 0.000 2.378 165 I HA 0.459 4.656 4.170 0.046 0.000 0.291 165 I C -1.080 175.312 176.117 0.459 0.000 0.992 165 I CA -1.277 60.154 61.300 0.219 0.000 1.154 165 I CB 1.044 38.912 38.000 -0.220 0.000 1.315 165 I HN 0.596 nan 8.210 nan 0.000 0.448 166 W N 5.313 126.666 121.300 0.089 0.000 2.338 166 W HA 0.576 5.261 4.660 0.042 0.000 0.307 166 W C 0.667 177.272 176.519 0.144 0.000 1.167 166 W CA -0.610 56.859 57.345 0.207 0.000 1.208 166 W CB 1.054 30.743 29.460 0.383 0.000 1.228 166 W HN 0.552 nan 8.180 nan 0.000 0.499 167 T N -1.237 113.512 114.554 0.325 0.000 2.932 167 T HA 0.293 4.670 4.350 0.046 0.000 0.289 167 T C 0.660 175.501 174.700 0.235 0.000 1.039 167 T CA -0.500 61.746 62.100 0.244 0.000 1.024 167 T CB 1.985 70.985 68.868 0.219 0.000 1.090 167 T HN 0.289 nan 8.240 nan 0.000 0.496 168 T N 0.199 114.866 114.554 0.188 0.000 2.985 168 T HA 0.111 4.489 4.350 0.046 0.000 0.266 168 T C 0.030 174.800 174.700 0.117 0.000 1.076 168 T CA 0.834 63.034 62.100 0.166 0.000 1.135 168 T CB -0.287 68.666 68.868 0.142 0.000 0.890 168 T HN 0.629 nan 8.240 nan 0.000 0.480 169 E N 0.664 120.919 120.200 0.092 0.000 2.283 169 E HA 0.196 4.573 4.350 0.046 0.000 0.258 169 E C 0.561 177.197 176.600 0.061 0.000 0.893 169 E CA -0.269 56.167 56.400 0.060 0.000 0.798 169 E CB 0.940 30.667 29.700 0.044 0.000 1.242 169 E HN 0.407 nan 8.360 nan 0.000 0.414 170 C N 0.976 120.323 119.300 0.079 0.000 2.511 170 C HA 0.095 4.583 4.460 0.046 0.000 0.277 170 C C 1.215 176.288 174.990 0.139 0.000 1.451 170 C CA -0.059 59.053 59.018 0.158 0.000 1.735 170 C CB -0.843 26.976 27.740 0.132 0.000 1.704 170 C HN 0.562 nan 8.230 nan 0.000 0.571 171 E N 0.722 120.965 120.200 0.072 0.000 2.400 171 E HA 0.072 4.449 4.350 0.046 0.000 0.195 171 E C 0.310 176.942 176.600 0.053 0.000 1.012 171 E CA 0.127 56.572 56.400 0.075 0.000 0.875 171 E CB -0.248 29.470 29.700 0.030 0.000 0.859 171 E HN 0.514 nan 8.360 nan 0.000 0.498 172 N N 1.953 120.649 118.700 -0.007 0.000 3.178 172 N HA 0.040 4.807 4.740 0.046 0.000 0.300 172 N C 0.706 176.079 175.510 -0.228 0.000 1.242 172 N CA 0.066 53.074 53.050 -0.070 0.000 1.192 172 N CB 0.196 38.657 38.487 -0.042 0.000 1.463 172 N HN 0.149 nan 8.380 nan 0.000 0.539 173 R N 0.827 121.171 120.500 -0.259 0.000 2.133 173 R HA -0.213 4.155 4.340 0.046 0.000 0.245 173 R C 0.470 176.443 176.300 -0.545 0.000 1.137 173 R CA 1.867 57.605 56.100 -0.605 0.000 0.947 173 R CB 0.151 30.279 30.300 -0.286 0.000 0.865 173 R HN 0.291 nan 8.270 nan 0.000 0.437 174 D N -0.042 120.165 120.400 -0.322 0.000 2.104 174 D HA -0.169 4.498 4.640 0.046 0.000 0.194 174 D C 1.806 177.741 176.300 -0.608 0.000 0.994 174 D CA 1.664 55.470 54.000 -0.322 0.000 0.830 174 D CB -0.461 40.260 40.800 -0.132 0.000 0.959 174 D HN 0.458 nan 8.370 nan 0.000 0.452 175 A N 0.867 123.315 122.820 -0.620 0.000 1.851 175 A HA -0.164 4.183 4.320 0.046 0.000 0.216 175 A C 2.624 179.946 177.584 -0.438 0.000 1.195 175 A CA 1.691 53.282 52.037 -0.744 0.000 0.622 175 A CB -0.963 17.911 19.000 -0.209 0.000 0.831 175 A HN 0.140 nan 8.150 nan 0.000 0.444 176 V N -0.087 119.600 119.914 -0.379 0.000 2.282 176 V HA -0.276 3.871 4.120 0.046 0.000 0.249 176 V C 2.774 178.872 176.094 0.008 0.000 1.057 176 V CA 2.611 64.743 62.300 -0.279 0.000 1.032 176 V CB -1.387 29.909 31.823 -0.878 0.000 0.645 176 V HN 0.645 nan 8.190 nan 0.000 0.447 177 T N -1.334 113.064 114.554 -0.260 0.000 2.708 177 T HA -0.257 4.120 4.350 0.046 0.000 0.266 177 T C 1.846 176.435 174.700 -0.185 0.000 1.037 177 T CA 2.081 64.090 62.100 -0.151 0.000 1.146 177 T CB -0.396 68.338 68.868 -0.223 0.000 0.865 177 T HN 0.722 nan 8.240 nan 0.000 0.435 178 H N 0.788 119.672 119.070 -0.310 0.000 2.319 178 H HA -0.059 4.524 4.556 0.045 0.000 0.299 178 H C 1.891 177.151 175.328 -0.113 0.000 1.092 178 H CA 1.496 57.411 56.048 -0.221 0.000 1.302 178 H CB -0.327 29.224 29.762 -0.352 0.000 1.373 178 H HN 0.156 nan 8.280 nan 0.000 0.497 179 I N 0.562 121.077 120.570 -0.093 0.000 2.286 179 I HA -0.119 4.079 4.170 0.046 0.000 0.248 179 I C 2.767 178.648 176.117 -0.394 0.000 1.115 179 I CA 1.475 62.646 61.300 -0.214 0.000 1.392 179 I CB -1.272 36.489 38.000 -0.398 0.000 1.065 179 I HN 0.498 nan 8.210 nan 0.000 0.418 180 G N 0.188 108.520 108.800 -0.780 0.000 2.404 180 G HA2 -0.206 3.781 3.960 0.046 0.000 0.215 180 G HA3 -0.206 3.781 3.960 0.046 0.000 0.215 180 G C 1.916 176.389 174.900 -0.710 0.000 1.174 180 G CA 0.426 44.603 45.100 -1.537 0.000 0.780 180 G HN 0.282 nan 8.290 nan 0.000 0.537 181 R N -0.255 119.967 120.500 -0.464 0.000 2.075 181 R HA 0.003 4.370 4.340 0.046 0.000 0.232 181 R C 2.678 178.843 176.300 -0.225 0.000 1.126 181 R CA 1.102 57.023 56.100 -0.299 0.000 0.963 181 R CB -0.555 29.605 30.300 -0.234 0.000 0.858 181 R HN 0.284 nan 8.270 nan 0.000 0.435 182 V N 0.232 120.019 119.914 -0.212 0.000 2.295 182 V HA -0.272 3.876 4.120 0.046 0.000 0.246 182 V C 2.000 178.106 176.094 0.021 0.000 1.049 182 V CA 1.677 63.906 62.300 -0.118 0.000 1.024 182 V CB -0.646 31.118 31.823 -0.098 0.000 0.648 182 V HN 0.283 nan 8.190 nan 0.000 0.447 183 Y N 1.348 121.647 120.300 -0.002 0.000 2.145 183 Y HA -0.227 4.351 4.550 0.047 0.000 0.286 183 Y C 2.615 178.441 175.900 -0.124 0.000 1.145 183 Y CA 2.063 60.171 58.100 0.012 0.000 1.148 183 Y CB -0.450 38.026 38.460 0.028 0.000 0.981 183 Y HN 0.209 nan 8.280 nan 0.000 0.507 184 K N 0.294 120.551 120.400 -0.240 0.000 2.097 184 K HA -0.242 4.105 4.320 0.046 0.000 0.206 184 K C 2.235 178.683 176.600 -0.254 0.000 1.049 184 K CA 1.781 57.869 56.287 -0.333 0.000 0.933 184 K CB -0.294 32.045 32.500 -0.268 0.000 0.717 184 K HN 0.503 nan 8.250 nan 0.000 0.442 185 E N 0.274 120.366 120.200 -0.180 0.000 2.047 185 E HA -0.250 4.128 4.350 0.046 0.000 0.191 185 E C 2.132 178.653 176.600 -0.131 0.000 0.987 185 E CA 0.918 57.237 56.400 -0.135 0.000 0.799 185 E CB -0.022 29.610 29.700 -0.112 0.000 0.752 185 E HN 0.100 nan 8.360 nan 0.000 0.449 186 R N 0.780 121.201 120.500 -0.131 0.000 2.096 186 R HA -0.114 4.253 4.340 0.046 0.000 0.240 186 R C 2.285 178.506 176.300 -0.131 0.000 1.139 186 R CA 1.584 57.618 56.100 -0.110 0.000 0.952 186 R CB -0.662 29.598 30.300 -0.068 0.000 0.854 186 R HN 0.286 nan 8.270 nan 0.000 0.436 187 L N -0.778 120.289 121.223 -0.260 0.000 2.465 187 L HA 0.146 4.513 4.340 0.046 0.000 0.224 187 L C 1.060 177.817 176.870 -0.188 0.000 1.145 187 L CA 0.653 55.290 54.840 -0.339 0.000 0.834 187 L CB -0.506 41.067 42.059 -0.810 0.000 0.944 187 L HN 0.631 nan 8.230 nan 0.000 0.451 188 G N 1.263 109.977 108.800 -0.143 0.000 2.272 188 G HA2 -0.270 3.718 3.960 0.046 0.000 0.280 188 G HA3 -0.270 3.718 3.960 0.046 0.000 0.280 188 G C 0.137 175.014 174.900 -0.039 0.000 1.067 188 G CA -0.168 44.898 45.100 -0.057 0.000 0.902 188 G HN 0.239 nan 8.290 nan 0.000 0.500 189 L N 0.873 122.023 121.223 -0.122 0.000 2.426 189 L HA 0.282 4.649 4.340 0.046 0.000 0.271 189 L C -1.041 175.809 176.870 -0.033 0.000 1.169 189 L CA -1.784 53.009 54.840 -0.078 0.000 0.836 189 L CB 0.248 42.209 42.059 -0.163 0.000 1.112 189 L HN 0.055 nan 8.230 nan 0.000 0.465 190 P HA -0.019 nan 4.420 nan 0.000 0.257 190 P C -2.257 175.038 177.300 -0.008 0.000 1.162 190 P CA -0.807 62.299 63.100 0.009 0.000 0.762 190 P CB 0.103 31.819 31.700 0.026 0.000 0.753 191 P HA -0.106 nan 4.420 nan 0.000 0.219 191 P C 1.168 178.462 177.300 -0.009 0.000 1.146 191 P CA 1.634 64.721 63.100 -0.021 0.000 0.808 191 P CB 0.038 31.726 31.700 -0.021 0.000 0.779 192 K N -1.383 119.017 120.400 0.001 0.000 2.418 192 K HA 0.044 4.391 4.320 0.046 0.000 0.195 192 K C 0.446 177.056 176.600 0.016 0.000 1.035 192 K CA 0.168 56.461 56.287 0.009 0.000 1.003 192 K CB -0.151 32.356 32.500 0.011 0.000 0.793 192 K HN 0.149 nan 8.250 nan 0.000 0.494 193 I N 1.450 122.030 120.570 0.017 0.000 2.428 193 I HA -0.018 4.180 4.170 0.046 0.000 0.289 193 I C 0.003 176.139 176.117 0.032 0.000 1.019 193 I CA -0.513 60.805 61.300 0.029 0.000 1.351 193 I CB 1.223 39.242 38.000 0.032 0.000 1.412 193 I HN -0.188 nan 8.210 nan 0.000 0.513 194 V N 6.410 126.356 119.914 0.053 0.000 2.612 194 V HA 0.681 4.829 4.120 0.046 0.000 0.301 194 V C -0.328 175.833 176.094 0.110 0.000 1.046 194 V CA -0.635 61.712 62.300 0.077 0.000 0.946 194 V CB 1.781 33.660 31.823 0.094 0.000 1.003 194 V HN 0.573 nan 8.190 nan 0.000 0.459 195 I N 1.935 122.602 120.570 0.162 0.000 2.493 195 I HA 0.911 5.108 4.170 0.046 0.000 0.298 195 I C 0.209 176.588 176.117 0.436 0.000 0.998 195 I CA -0.539 60.910 61.300 0.249 0.000 1.137 195 I CB 1.099 39.235 38.000 0.227 0.000 1.310 195 I HN 0.880 nan 8.210 nan 0.000 0.445 196 G N 4.210 113.223 108.800 0.354 0.000 2.441 196 G HA2 0.513 4.500 3.960 0.046 0.000 0.334 196 G HA3 0.513 4.500 3.960 0.046 0.000 0.334 196 G C -2.024 172.933 174.900 0.094 0.000 1.161 196 G CA -0.556 44.697 45.100 0.256 0.000 0.935 196 G HN 0.750 nan 8.290 nan 0.000 0.488 197 Y N 0.456 120.463 120.300 -0.488 0.000 2.341 197 Y HA 0.542 5.120 4.550 0.047 0.000 0.338 197 Y C 0.068 175.656 175.900 -0.519 0.000 0.965 197 Y CA -0.772 56.788 58.100 -0.901 0.000 1.108 197 Y CB 1.431 38.865 38.460 -1.709 0.000 1.180 197 Y HN 0.511 nan 8.280 nan 0.000 0.458 198 Q N 3.573 122.918 119.800 -0.759 0.000 2.306 198 Q HA 0.476 4.844 4.340 0.046 0.000 0.265 198 Q C -0.687 174.832 176.000 -0.802 0.000 1.022 198 Q CA -1.260 54.204 55.803 -0.564 0.000 0.853 198 Q CB 1.981 30.489 28.738 -0.382 0.000 1.327 198 Q HN 0.775 nan 8.270 nan 0.000 0.449 199 S N 0.342 115.717 115.700 -0.543 0.000 2.584 199 S HA 0.169 4.666 4.470 0.046 0.000 0.273 199 S C 0.535 174.756 174.600 -0.631 0.000 1.311 199 S CA -0.556 57.304 58.200 -0.565 0.000 1.034 199 S CB 0.630 63.630 63.200 -0.334 0.000 0.939 199 S HN 0.613 nan 8.310 nan 0.000 0.513 200 H N 2.214 120.941 119.070 -0.571 0.000 2.421 200 H HA 0.000 4.587 4.556 0.051 0.000 0.298 200 H C 2.386 177.190 175.328 -0.874 0.000 1.087 200 H CA 1.609 57.155 56.048 -0.837 0.000 1.330 200 H CB -0.963 28.266 29.762 -0.889 0.000 1.388 200 H HN 0.825 nan 8.280 nan 0.000 0.526 201 A N 1.378 123.911 122.820 -0.480 0.000 1.865 201 A HA -0.193 4.154 4.320 0.046 0.000 0.217 201 A C 2.053 179.400 177.584 -0.395 0.000 1.191 201 A CA 2.047 53.841 52.037 -0.405 0.000 0.623 201 A CB -0.320 18.519 19.000 -0.269 0.000 0.826 201 A HN 0.290 nan 8.150 nan 0.000 0.444 202 D N -0.637 119.554 120.400 -0.349 0.000 2.144 202 D HA -0.072 4.595 4.640 0.046 0.000 0.200 202 D C 1.985 178.104 176.300 -0.302 0.000 0.978 202 D CA 1.728 55.557 54.000 -0.285 0.000 0.833 202 D CB -0.886 39.766 40.800 -0.248 0.000 0.961 202 D HN 0.411 nan 8.370 nan 0.000 0.470 203 T N 0.556 114.884 114.554 -0.376 0.000 2.788 203 T HA -0.106 4.271 4.350 0.046 0.000 0.268 203 T C 1.932 176.403 174.700 -0.381 0.000 1.044 203 T CA 1.394 63.308 62.100 -0.309 0.000 1.139 203 T CB -0.194 68.529 68.868 -0.242 0.000 0.867 203 T HN 0.219 nan 8.240 nan 0.000 0.454 204 A N 1.352 123.757 122.820 -0.693 0.000 2.119 204 A HA 0.067 4.414 4.320 0.046 0.000 0.216 204 A C 2.005 179.425 177.584 -0.274 0.000 1.152 204 A CA 1.337 53.004 52.037 -0.615 0.000 0.708 204 A CB -0.357 18.122 19.000 -0.869 0.000 0.805 204 A HN 0.549 nan 8.150 nan 0.000 0.460 205 T N -1.442 112.965 114.554 -0.244 0.000 3.415 205 T HA 0.431 4.808 4.350 0.046 0.000 0.282 205 T C -0.242 174.384 174.700 -0.123 0.000 1.007 205 T CA -0.651 61.356 62.100 -0.156 0.000 0.958 205 T CB -0.437 68.338 68.868 -0.155 0.000 1.171 205 T HN 0.390 nan 8.240 nan 0.000 0.500 206 K N 0.583 120.918 120.400 -0.109 0.000 2.118 206 K HA 0.756 5.104 4.320 0.046 0.000 0.267 206 K C 0.154 176.721 176.600 -0.054 0.000 0.991 206 K CA -0.629 55.608 56.287 -0.083 0.000 0.916 206 K CB 0.829 33.282 32.500 -0.079 0.000 1.041 206 K HN 0.011 nan 8.250 nan 0.000 0.455 213 N N 1.639 120.263 118.700 -0.127 0.000 2.434 213 N HA 0.319 5.086 4.740 0.046 0.000 0.272 213 N C 0.308 175.684 175.510 -0.223 0.000 1.040 213 N CA -0.590 52.372 53.050 -0.146 0.000 0.956 213 N CB 1.743 40.190 38.487 -0.067 0.000 1.108 213 N HN 0.178 nan 8.380 nan 0.000 0.481 214 R N 1.328 121.628 120.500 -0.333 0.000 2.112 214 R HA 0.243 4.610 4.340 0.046 0.000 0.216 214 R C -0.029 175.671 176.300 -1.000 0.000 1.080 214 R CA 0.877 56.572 56.100 -0.674 0.000 0.996 214 R CB 0.045 29.865 30.300 -0.799 0.000 0.902 214 R HN 0.483 nan 8.270 nan 0.000 0.449 215 F N -1.086 118.809 119.950 -0.091 0.000 2.626 215 F HA 0.433 4.987 4.527 0.044 0.000 0.311 215 F C -0.268 175.578 175.800 0.076 0.000 1.088 215 F CA -1.428 56.551 58.000 -0.035 0.000 0.949 215 F CB 1.875 40.813 39.000 -0.103 0.000 1.322 215 F HN -0.336 nan 8.300 nan 0.000 0.461 216 V N -0.281 119.892 119.914 0.432 0.000 3.040 216 V HA 0.965 5.112 4.120 0.046 0.000 0.312 216 V C -1.437 174.910 176.094 0.422 0.000 1.115 216 V CA -0.810 61.738 62.300 0.412 0.000 0.998 216 V CB 1.502 33.454 31.823 0.215 0.000 1.042 216 V HN 0.747 nan 8.190 nan 0.000 0.433 217 V N 0.000 120.085 119.914 0.285 0.000 2.409 217 V HA 0.000 4.147 4.120 0.046 0.000 0.244 217 V CA 0.000 62.339 62.300 0.065 0.000 1.235 217 V CB 0.000 31.708 31.823 -0.192 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556