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 1gr7_1_C DATA FIRST_RESID 3 DATA SEQUENCE SSVDIQGNDQ MQFNTNAITV DKSXKQFTVN LSHPGNLPKN VMGHNWVLST DATA SEQUENCE AADMQGVVTD GMASGLDKDY LKPDDSRVIA HTKLIGSGEK DSVTFDVPKL DATA SEQUENCE KEGEQYMFFC TFPGHSALMK GTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.345 174.600 -0.425 0.000 1.055 3 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 3 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 4 S N 0.360 115.778 115.700 -0.471 0.000 2.667 4 S HA 0.904 5.374 4.470 -0.000 0.000 0.292 4 S C -1.093 173.175 174.600 -0.554 0.000 1.126 4 S CA -0.330 57.409 58.200 -0.768 0.000 0.881 4 S CB 1.862 64.779 63.200 -0.472 0.000 1.132 4 S HN 0.876 nan 8.310 nan 0.000 0.492 5 V N 0.648 120.222 119.914 -0.567 0.000 2.888 5 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 5 V C -2.058 173.856 176.094 -0.299 0.000 1.114 5 V CA -0.687 61.436 62.300 -0.295 0.000 0.940 5 V CB 2.199 33.943 31.823 -0.131 0.000 1.021 5 V HN 1.039 nan 8.190 nan 0.000 0.426 6 D N 6.071 126.351 120.400 -0.199 0.000 2.280 6 D HA 0.574 5.214 4.640 -0.000 0.000 0.236 6 D C -0.465 175.748 176.300 -0.144 0.000 1.082 6 D CA 0.314 54.213 54.000 -0.168 0.000 0.834 6 D CB 1.749 42.485 40.800 -0.107 0.000 1.100 6 D HN 0.471 nan 8.370 nan 0.000 0.486 7 I N 1.488 121.958 120.570 -0.167 0.000 2.569 7 I HA 0.252 4.422 4.170 -0.000 0.000 0.296 7 I C -0.017 176.102 176.117 0.004 0.000 1.028 7 I CA -0.803 60.425 61.300 -0.120 0.000 1.082 7 I CB 1.842 39.672 38.000 -0.284 0.000 1.264 7 I HN -0.026 nan 8.210 nan 0.000 0.429 8 Q N 3.534 123.389 119.800 0.092 0.000 2.353 8 Q HA 0.634 4.974 4.340 -0.000 0.000 0.268 8 Q C -0.414 175.714 176.000 0.214 0.000 1.045 8 Q CA -0.854 55.028 55.803 0.130 0.000 0.811 8 Q CB 2.762 31.552 28.738 0.087 0.000 1.305 8 Q HN 0.840 nan 8.270 nan 0.000 0.447 9 G N 1.868 110.743 108.800 0.126 0.000 2.487 9 G HA2 0.426 4.386 3.960 -0.000 0.000 0.314 9 G HA3 0.426 4.386 3.960 -0.000 0.000 0.314 9 G C -0.608 174.165 174.900 -0.212 0.000 1.267 9 G CA -0.439 44.555 45.100 -0.177 0.000 0.937 9 G HN 0.642 nan 8.290 nan 0.000 0.481 10 N N 0.588 119.182 118.700 -0.177 0.000 2.681 10 N HA 0.305 5.045 4.740 -0.000 0.000 0.311 10 N C 0.151 175.717 175.510 0.094 0.000 1.303 10 N CA -0.871 52.173 53.050 -0.010 0.000 0.926 10 N CB 0.817 39.315 38.487 0.018 0.000 1.136 10 N HN 0.128 nan 8.380 nan 0.000 0.592 11 D N -1.189 119.282 120.400 0.119 0.000 2.363 11 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 11 D C 0.384 176.697 176.300 0.021 0.000 0.994 11 D CA 0.778 54.841 54.000 0.105 0.000 0.890 11 D CB -0.030 40.824 40.800 0.090 0.000 0.906 11 D HN 0.534 nan 8.370 nan 0.000 0.530 12 Q N -0.322 119.470 119.800 -0.014 0.000 2.222 12 Q HA 0.222 4.562 4.340 -0.000 0.000 0.206 12 Q C 0.323 176.254 176.000 -0.115 0.000 0.877 12 Q CA -0.265 55.508 55.803 -0.050 0.000 0.958 12 Q CB 0.326 29.046 28.738 -0.031 0.000 1.075 12 Q HN 0.129 nan 8.270 nan 0.000 0.483 13 M N 1.115 120.610 119.600 -0.175 0.000 2.297 13 M HA -0.277 4.203 4.480 -0.000 0.000 0.200 13 M C -1.393 174.687 176.300 -0.366 0.000 0.414 13 M CA 0.870 55.959 55.300 -0.352 0.000 0.449 13 M CB -0.650 31.732 32.600 -0.363 0.000 1.436 13 M HN 0.247 nan 8.290 nan 0.000 0.912 14 Q N -0.415 119.172 119.800 -0.356 0.000 2.379 14 Q HA 0.583 4.923 4.340 -0.000 0.000 0.278 14 Q C -1.106 174.729 176.000 -0.274 0.000 1.068 14 Q CA -0.720 54.920 55.803 -0.272 0.000 0.816 14 Q CB 1.976 30.651 28.738 -0.104 0.000 1.387 14 Q HN 0.376 nan 8.270 nan 0.000 0.413 15 F N 1.574 121.483 119.950 -0.068 0.000 2.370 15 F HA 0.125 4.652 4.527 0.000 0.000 0.324 15 F C 1.691 177.514 175.800 0.039 0.000 1.116 15 F CA -0.596 57.411 58.000 0.011 0.000 1.123 15 F CB 0.803 39.907 39.000 0.174 0.000 1.238 15 F HN 0.667 nan 8.300 nan 0.000 0.536 16 N N -0.140 118.721 118.700 0.269 0.000 2.515 16 N HA -0.058 4.682 4.740 -0.000 0.000 0.185 16 N C -0.000 175.601 175.510 0.152 0.000 1.109 16 N CA 0.453 53.596 53.050 0.154 0.000 0.903 16 N CB 0.155 38.702 38.487 0.101 0.000 0.969 16 N HN 0.533 nan 8.380 nan 0.000 0.450 17 T N -0.867 113.813 114.554 0.210 0.000 2.923 17 T HA 0.432 4.782 4.350 -0.000 0.000 0.311 17 T C -1.092 173.813 174.700 0.341 0.000 1.183 17 T CA -0.766 61.456 62.100 0.204 0.000 1.020 17 T CB 0.931 69.880 68.868 0.136 0.000 1.165 17 T HN 0.093 nan 8.240 nan 0.000 0.482 18 N N 1.530 120.398 118.700 0.280 0.000 2.197 18 N HA 0.565 5.305 4.740 -0.000 0.000 0.228 18 N C -0.727 174.922 175.510 0.232 0.000 1.212 18 N CA -0.297 52.901 53.050 0.246 0.000 0.883 18 N CB 1.439 39.997 38.487 0.118 0.000 1.107 18 N HN 0.727 nan 8.380 nan 0.000 0.519 19 A N 0.771 123.782 122.820 0.318 0.000 2.491 19 A HA 0.625 4.945 4.320 -0.000 0.000 0.293 19 A C -1.452 176.284 177.584 0.252 0.000 1.047 19 A CA -0.430 51.770 52.037 0.272 0.000 0.735 19 A CB 0.878 19.966 19.000 0.147 0.000 1.281 19 A HN 0.102 nan 8.150 nan 0.000 0.398 20 I N 1.376 122.109 120.570 0.272 0.000 2.545 20 I HA 0.523 4.693 4.170 -0.000 0.000 0.292 20 I C -0.301 175.870 176.117 0.089 0.000 1.040 20 I CA -0.428 60.965 61.300 0.154 0.000 1.068 20 I CB 2.812 40.892 38.000 0.132 0.000 1.251 20 I HN 0.562 nan 8.210 nan 0.000 0.424 21 T N 5.041 119.609 114.554 0.023 0.000 2.786 21 T HA 0.478 4.828 4.350 -0.000 0.000 0.283 21 T C -0.489 174.141 174.700 -0.117 0.000 0.992 21 T CA -0.418 61.673 62.100 -0.015 0.000 0.954 21 T CB 1.617 70.494 68.868 0.014 0.000 0.934 21 T HN 0.149 nan 8.240 nan 0.000 0.440 22 V N 3.606 123.405 119.914 -0.193 0.000 2.398 22 V HA 0.327 4.447 4.120 -0.000 0.000 0.286 22 V C 0.120 176.134 176.094 -0.134 0.000 1.026 22 V CA -0.940 61.161 62.300 -0.332 0.000 0.868 22 V CB 1.689 33.183 31.823 -0.547 0.000 0.982 22 V HN 0.808 nan 8.190 nan 0.000 0.443 23 D N 4.193 124.547 120.400 -0.076 0.000 2.343 23 D HA 0.095 4.735 4.640 -0.000 0.000 0.255 23 D C 1.274 177.561 176.300 -0.022 0.000 1.187 23 D CA -0.301 53.684 54.000 -0.025 0.000 0.875 23 D CB 1.323 42.124 40.800 0.002 0.000 1.136 23 D HN 0.696 nan 8.370 nan 0.000 0.469 24 K N 1.763 122.156 120.400 -0.011 0.000 2.362 24 K HA -0.071 4.249 4.320 -0.000 0.000 0.200 24 K C 0.849 177.450 176.600 0.001 0.000 1.046 24 K CA 0.188 56.473 56.287 -0.003 0.000 0.952 24 K CB -0.227 32.278 32.500 0.008 0.000 0.753 24 K HN 0.346 nan 8.250 nan 0.000 0.466 28 Q N -0.380 119.378 119.800 -0.069 0.000 2.451 28 Q HA 0.566 4.905 4.340 -0.000 0.000 0.281 28 Q C -1.944 173.961 176.000 -0.159 0.000 1.099 28 Q CA -0.710 55.011 55.803 -0.137 0.000 0.806 28 Q CB 2.642 31.299 28.738 -0.135 0.000 1.419 28 Q HN 0.150 nan 8.270 nan 0.000 0.427 29 F N -0.185 119.419 119.950 -0.576 0.000 2.569 29 F HA 0.660 5.187 4.527 -0.000 0.000 0.312 29 F C -1.053 174.376 175.800 -0.619 0.000 1.109 29 F CA -0.309 57.328 58.000 -0.606 0.000 0.919 29 F CB 2.065 40.625 39.000 -0.733 0.000 1.211 29 F HN 0.372 nan 8.300 nan 0.000 0.446 30 T N 4.896 118.833 114.554 -1.028 0.000 2.829 30 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 30 T C -1.249 172.958 174.700 -0.821 0.000 0.999 30 T CA -0.560 61.118 62.100 -0.704 0.000 0.983 30 T CB 1.762 70.346 68.868 -0.474 0.000 0.968 30 T HN 0.332 nan 8.240 nan 0.000 0.446 31 V N 4.602 124.170 119.914 -0.576 0.000 2.409 31 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 31 V C -0.452 175.372 176.094 -0.451 0.000 1.020 31 V CA -1.037 60.871 62.300 -0.653 0.000 0.848 31 V CB 1.553 32.740 31.823 -1.061 0.000 0.990 31 V HN 0.771 nan 8.190 nan 0.000 0.430 32 N N 4.456 122.931 118.700 -0.375 0.000 2.469 32 N HA 0.457 5.197 4.740 -0.000 0.000 0.253 32 N C -0.941 174.457 175.510 -0.185 0.000 0.970 32 N CA -0.407 52.504 53.050 -0.231 0.000 0.940 32 N CB 2.350 40.724 38.487 -0.188 0.000 1.128 32 N HN 0.510 nan 8.380 nan 0.000 0.503 33 L N 2.270 123.428 121.223 -0.108 0.000 2.295 33 L HA 0.525 4.865 4.340 -0.000 0.000 0.285 33 L C 0.053 176.956 176.870 0.054 0.000 1.035 33 L CA -0.217 54.616 54.840 -0.013 0.000 0.806 33 L CB 1.112 43.214 42.059 0.072 0.000 1.214 33 L HN 0.559 nan 8.230 nan 0.000 0.426 34 S N 2.733 118.486 115.700 0.088 0.000 2.632 34 S HA 0.573 5.043 4.470 -0.000 0.000 0.289 34 S C -0.947 173.776 174.600 0.206 0.000 1.115 34 S CA -0.689 57.587 58.200 0.125 0.000 0.889 34 S CB 1.566 64.812 63.200 0.077 0.000 1.116 34 S HN 0.741 nan 8.310 nan 0.000 0.486 35 H N 1.760 120.896 119.070 0.111 0.000 2.716 35 H HA 0.506 5.062 4.556 -0.000 0.000 0.260 35 H C -3.000 172.377 175.328 0.082 0.000 1.280 35 H CA -1.916 54.212 56.048 0.133 0.000 1.506 35 H CB 0.979 30.809 29.762 0.113 0.000 1.514 35 H HN 0.438 nan 8.280 nan 0.000 0.502 36 P HA 0.359 nan 4.420 nan 0.000 0.270 36 P C 0.490 177.943 177.300 0.255 0.000 1.223 36 P CA 0.668 63.883 63.100 0.191 0.000 0.785 36 P CB 1.088 32.862 31.700 0.123 0.000 0.923 37 G N 1.326 110.205 108.800 0.132 0.000 2.362 37 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.517 37 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.517 37 G C -0.167 174.744 174.900 0.019 0.000 1.256 37 G CA -0.125 45.036 45.100 0.101 0.000 1.027 37 G HN 0.488 nan 8.290 nan 0.000 0.491 38 N N -1.008 117.688 118.700 -0.006 0.000 2.129 38 N HA 0.275 5.015 4.740 -0.000 0.000 0.222 38 N C 0.500 175.968 175.510 -0.070 0.000 1.303 38 N CA -0.334 52.693 53.050 -0.038 0.000 0.897 38 N CB 0.821 39.301 38.487 -0.012 0.000 1.093 38 N HN 0.437 nan 8.380 nan 0.000 0.501 39 L N 2.903 124.081 121.223 -0.075 0.000 2.397 39 L HA 0.353 4.692 4.340 -0.000 0.000 0.271 39 L C -1.987 174.784 176.870 -0.166 0.000 1.148 39 L CA -1.638 53.152 54.840 -0.084 0.000 0.825 39 L CB 0.381 42.418 42.059 -0.036 0.000 1.117 39 L HN -0.080 nan 8.230 nan 0.000 0.456 40 P HA 0.063 nan 4.420 nan 0.000 0.276 40 P C -0.084 177.165 177.300 -0.085 0.000 1.252 40 P CA -0.623 62.418 63.100 -0.097 0.000 0.802 40 P CB 1.031 32.709 31.700 -0.038 0.000 1.035 41 K N 2.207 122.576 120.400 -0.052 0.000 2.113 41 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 41 K C 1.632 178.301 176.600 0.114 0.000 1.047 41 K CA 2.412 58.707 56.287 0.013 0.000 0.928 41 K CB -0.522 32.013 32.500 0.059 0.000 0.716 41 K HN 0.544 nan 8.250 nan 0.000 0.446 42 N N -1.153 117.628 118.700 0.134 0.000 2.459 42 N HA -0.104 4.636 4.740 -0.000 0.000 0.181 42 N C 1.091 176.788 175.510 0.312 0.000 1.046 42 N CA 1.020 54.217 53.050 0.244 0.000 0.904 42 N CB 0.359 38.932 38.487 0.145 0.000 0.964 42 N HN -0.005 nan 8.380 nan 0.000 0.444 43 V N -1.123 118.864 119.914 0.121 0.000 3.307 43 V HA 0.273 4.393 4.120 -0.000 0.000 0.244 43 V C 0.614 176.589 176.094 -0.198 0.000 1.196 43 V CA 0.471 62.813 62.300 0.069 0.000 1.132 43 V CB 0.265 32.108 31.823 0.034 0.000 0.875 43 V HN 0.387 nan 8.190 nan 0.000 0.468 44 M N 1.139 120.541 119.600 -0.330 0.000 3.731 44 M HA 0.542 5.022 4.480 -0.000 0.000 0.442 44 M C 0.181 176.174 176.300 -0.511 0.000 1.776 44 M CA -0.389 54.687 55.300 -0.374 0.000 0.646 44 M CB 0.329 32.863 32.600 -0.110 0.000 1.439 44 M HN 0.133 nan 8.290 nan 0.000 0.523 45 G N 0.785 109.147 108.800 -0.731 0.000 2.442 45 G HA2 0.468 4.428 3.960 -0.000 0.000 0.249 45 G HA3 0.468 4.428 3.960 -0.000 0.000 0.249 45 G C -0.942 173.813 174.900 -0.242 0.000 1.263 45 G CA -0.061 44.864 45.100 -0.292 0.000 0.846 45 G HN 0.614 nan 8.290 nan 0.000 0.555 46 H N 0.762 119.955 119.070 0.206 0.000 2.679 46 H HA 0.360 4.916 4.556 -0.000 0.000 0.360 46 H C -0.225 175.275 175.328 0.287 0.000 1.105 46 H CA -0.932 55.242 56.048 0.210 0.000 1.196 46 H CB 2.201 32.002 29.762 0.064 0.000 1.636 46 H HN 0.679 nan 8.280 nan 0.000 0.531 47 N N 0.510 119.491 118.700 0.469 0.000 2.545 47 N HA 0.262 5.002 4.740 -0.000 0.000 0.289 47 N C -1.348 174.475 175.510 0.522 0.000 1.279 47 N CA -0.981 52.325 53.050 0.427 0.000 0.824 47 N CB 1.713 40.406 38.487 0.344 0.000 1.395 47 N HN 0.620 nan 8.380 nan 0.000 0.526 48 W N 0.744 122.189 121.300 0.241 0.000 2.475 48 W HA 0.674 5.334 4.660 0.000 0.000 0.320 48 W C -1.875 174.664 176.519 0.032 0.000 1.022 48 W CA -0.549 56.882 57.345 0.144 0.000 1.240 48 W CB 1.015 30.473 29.460 -0.005 0.000 1.328 48 W HN 0.318 nan 8.180 nan 0.000 0.439 49 V N 7.645 127.241 119.914 -0.530 0.000 2.656 49 V HA 0.492 4.612 4.120 -0.000 0.000 0.307 49 V C -1.022 174.348 176.094 -1.207 0.000 1.051 49 V CA -1.045 60.860 62.300 -0.658 0.000 0.893 49 V CB 1.559 33.046 31.823 -0.561 0.000 0.999 49 V HN 0.421 nan 8.190 nan 0.000 0.426 50 L N 4.937 125.674 121.223 -0.810 0.000 2.333 50 L HA 0.912 5.252 4.340 -0.000 0.000 0.280 50 L C -0.005 176.725 176.870 -0.232 0.000 1.004 50 L CA 0.515 54.969 54.840 -0.643 0.000 0.820 50 L CB 1.840 43.511 42.059 -0.648 0.000 1.247 50 L HN 0.904 nan 8.230 nan 0.000 0.416 51 S N 1.124 116.834 115.700 0.017 0.000 2.685 51 S HA 0.717 5.187 4.470 -0.000 0.000 0.282 51 S C -0.280 174.482 174.600 0.271 0.000 1.159 51 S CA -0.189 58.119 58.200 0.180 0.000 0.833 51 S CB 1.051 64.412 63.200 0.269 0.000 1.151 51 S HN 0.872 nan 8.310 nan 0.000 0.485 52 T N -1.055 113.621 114.554 0.203 0.000 2.855 52 T HA 0.505 4.855 4.350 -0.000 0.000 0.314 52 T C 1.664 176.370 174.700 0.010 0.000 1.077 52 T CA -0.153 61.957 62.100 0.018 0.000 1.095 52 T CB 0.217 69.029 68.868 -0.093 0.000 0.987 52 T HN 1.324 nan 8.240 nan 0.000 0.546 53 A N 1.901 124.679 122.820 -0.069 0.000 1.908 53 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 53 A C 2.666 180.209 177.584 -0.069 0.000 1.181 53 A CA 1.922 53.924 52.037 -0.059 0.000 0.627 53 A CB -1.521 17.430 19.000 -0.081 0.000 0.818 53 A HN 1.303 nan 8.150 nan 0.000 0.445 54 A N -0.698 122.079 122.820 -0.072 0.000 2.015 54 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 54 A C 1.592 179.144 177.584 -0.053 0.000 1.163 54 A CA 1.722 53.722 52.037 -0.062 0.000 0.646 54 A CB -0.328 18.637 19.000 -0.058 0.000 0.806 54 A HN 0.438 nan 8.150 nan 0.000 0.448 55 D N -1.257 119.123 120.400 -0.033 0.000 2.354 55 D HA 0.019 4.659 4.640 -0.000 0.000 0.209 55 D C 1.705 177.977 176.300 -0.046 0.000 1.015 55 D CA 0.372 54.362 54.000 -0.017 0.000 0.867 55 D CB -0.130 40.688 40.800 0.030 0.000 0.933 55 D HN 0.528 nan 8.370 nan 0.000 0.520 56 M N 0.465 120.000 119.600 -0.107 0.000 2.073 56 M HA -0.323 4.157 4.480 -0.000 0.000 0.258 56 M C 2.115 178.180 176.300 -0.391 0.000 1.070 56 M CA 1.728 56.815 55.300 -0.356 0.000 1.103 56 M CB 0.117 32.434 32.600 -0.472 0.000 1.321 56 M HN -0.164 nan 8.290 nan 0.000 0.405 57 Q N 0.064 119.715 119.800 -0.249 0.000 2.084 57 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 57 Q C 1.840 177.759 176.000 -0.134 0.000 0.978 57 Q CA 2.403 58.091 55.803 -0.193 0.000 0.844 57 Q CB -0.932 27.726 28.738 -0.133 0.000 0.898 57 Q HN 0.665 nan 8.270 nan 0.000 0.426 58 G N -0.633 108.111 108.800 -0.093 0.000 2.418 58 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 58 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 58 G C 1.455 176.335 174.900 -0.034 0.000 1.158 58 G CA 0.983 46.051 45.100 -0.052 0.000 0.771 58 G HN 0.305 nan 8.290 nan 0.000 0.545 59 V N 0.479 120.379 119.914 -0.023 0.000 2.295 59 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 59 V C 3.027 179.144 176.094 0.038 0.000 1.049 59 V CA 1.559 63.888 62.300 0.047 0.000 1.024 59 V CB -0.498 31.436 31.823 0.185 0.000 0.648 59 V HN 0.241 nan 8.190 nan 0.000 0.447 60 V N 0.841 120.718 119.914 -0.062 0.000 2.287 60 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 60 V C 2.869 178.941 176.094 -0.037 0.000 1.053 60 V CA 2.722 64.987 62.300 -0.058 0.000 1.027 60 V CB -1.108 30.601 31.823 -0.190 0.000 0.646 60 V HN 0.861 nan 8.190 nan 0.000 0.447 61 T N -2.245 112.276 114.554 -0.054 0.000 2.777 61 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 61 T C 1.584 176.275 174.700 -0.015 0.000 1.040 61 T CA 1.660 63.736 62.100 -0.039 0.000 1.141 61 T CB -0.467 68.375 68.868 -0.044 0.000 0.868 61 T HN 0.402 nan 8.240 nan 0.000 0.444 62 D N 1.446 121.843 120.400 -0.005 0.000 2.219 62 D HA 0.073 4.713 4.640 -0.000 0.000 0.205 62 D C 2.350 178.666 176.300 0.028 0.000 0.970 62 D CA 1.176 55.181 54.000 0.008 0.000 0.851 62 D CB -0.821 39.984 40.800 0.009 0.000 0.943 62 D HN 0.606 nan 8.370 nan 0.000 0.488 63 G N 0.922 109.750 108.800 0.046 0.000 2.403 63 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 63 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 63 G C 1.552 176.535 174.900 0.138 0.000 1.154 63 G CA 0.596 45.750 45.100 0.089 0.000 0.784 63 G HN 0.238 nan 8.290 nan 0.000 0.538 64 M N 1.043 120.679 119.600 0.060 0.000 2.149 64 M HA 0.053 4.533 4.480 -0.000 0.000 0.261 64 M C 2.478 178.833 176.300 0.092 0.000 1.064 64 M CA 1.798 57.109 55.300 0.019 0.000 1.102 64 M CB -0.052 32.504 32.600 -0.073 0.000 1.369 64 M HN 0.236 nan 8.290 nan 0.000 0.408 65 A N -0.904 121.947 122.820 0.053 0.000 2.169 65 A HA 0.034 4.354 4.320 -0.000 0.000 0.212 65 A C 1.942 179.544 177.584 0.029 0.000 1.153 65 A CA 1.227 53.283 52.037 0.033 0.000 0.756 65 A CB -0.426 18.580 19.000 0.010 0.000 0.813 65 A HN 0.589 nan 8.150 nan 0.000 0.471 66 S N -0.843 114.880 115.700 0.040 0.000 2.496 66 S HA 0.399 4.869 4.470 -0.000 0.000 0.224 66 S C 1.058 175.594 174.600 -0.107 0.000 0.996 66 S CA 0.697 58.885 58.200 -0.020 0.000 0.927 66 S CB -0.230 62.961 63.200 -0.016 0.000 0.774 66 S HN 1.637 nan 8.310 nan 0.000 0.524 67 G N 1.039 109.736 108.800 -0.171 0.000 2.712 67 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 67 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 67 G C 0.046 174.384 174.900 -0.937 0.000 1.321 67 G CA -0.289 44.560 45.100 -0.418 0.000 0.813 67 G HN 0.234 nan 8.290 nan 0.000 0.599 68 L N 0.799 121.452 121.223 -0.949 0.000 2.079 68 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 68 L C 2.722 179.368 176.870 -0.375 0.000 1.081 68 L CA 3.154 57.538 54.840 -0.759 0.000 0.752 68 L CB -0.618 41.278 42.059 -0.272 0.000 0.896 68 L HN 0.839 nan 8.230 nan 0.000 0.433 69 D N -0.818 119.431 120.400 -0.253 0.000 2.263 69 D HA -0.238 4.402 4.640 -0.000 0.000 0.208 69 D C 1.353 177.579 176.300 -0.123 0.000 0.971 69 D CA 1.272 55.189 54.000 -0.138 0.000 0.867 69 D CB -0.342 40.401 40.800 -0.093 0.000 0.929 69 D HN 0.411 nan 8.370 nan 0.000 0.492 70 K N -0.132 120.164 120.400 -0.174 0.000 2.514 70 K HA 0.068 4.388 4.320 -0.000 0.000 0.207 70 K C -0.557 175.979 176.600 -0.107 0.000 1.035 70 K CA -0.188 56.031 56.287 -0.113 0.000 1.113 70 K CB 0.666 33.109 32.500 -0.095 0.000 0.846 70 K HN -0.215 nan 8.250 nan 0.000 0.491 71 D N -0.009 120.305 120.400 -0.144 0.000 2.945 71 D HA -0.212 4.428 4.640 -0.000 0.000 0.225 71 D C -0.934 175.401 176.300 0.058 0.000 1.158 71 D CA 0.848 54.833 54.000 -0.025 0.000 0.805 71 D CB -1.433 39.404 40.800 0.063 0.000 1.098 71 D HN 0.345 nan 8.370 nan 0.000 0.426 72 Y N -2.422 117.871 120.300 -0.012 0.000 3.305 72 Y HA -0.261 4.289 4.550 -0.000 0.000 0.212 72 Y C 0.358 176.247 175.900 -0.018 0.000 1.248 72 Y CA 0.640 58.718 58.100 -0.037 0.000 1.359 72 Y CB -1.418 37.004 38.460 -0.064 0.000 1.407 72 Y HN 0.372 nan 8.280 nan 0.000 0.572 73 L N 0.297 121.548 121.223 0.047 0.000 2.464 73 L HA 0.328 4.668 4.340 -0.000 0.000 0.266 73 L C 0.060 176.911 176.870 -0.032 0.000 0.965 73 L CA -1.092 53.743 54.840 -0.008 0.000 0.833 73 L CB 2.100 44.083 42.059 -0.128 0.000 1.296 73 L HN 0.073 nan 8.230 nan 0.000 0.405 74 K N 4.785 125.176 120.400 -0.015 0.000 2.416 74 K HA 0.260 4.580 4.320 -0.000 0.000 0.283 74 K C -2.322 174.263 176.600 -0.025 0.000 1.037 74 K CA -1.160 55.119 56.287 -0.014 0.000 0.995 74 K CB 0.825 33.325 32.500 0.001 0.000 0.938 74 K HN 0.164 nan 8.250 nan 0.000 0.475 75 P HA -0.001 nan 4.420 nan 0.000 0.267 75 P C -1.192 176.114 177.300 0.009 0.000 1.205 75 P CA 0.308 63.406 63.100 -0.005 0.000 0.765 75 P CB 0.415 32.116 31.700 0.002 0.000 0.828 76 D N -0.384 120.031 120.400 0.026 0.000 2.800 76 D HA -0.171 4.469 4.640 -0.000 0.000 0.232 76 D C -0.147 176.171 176.300 0.030 0.000 1.137 76 D CA 0.987 55.008 54.000 0.036 0.000 0.718 76 D CB -1.329 39.489 40.800 0.031 0.000 1.084 76 D HN 0.444 nan 8.370 nan 0.000 0.432 77 D N 0.097 120.511 120.400 0.023 0.000 2.346 77 D HA 0.134 4.774 4.640 -0.000 0.000 0.260 77 D C 0.900 177.223 176.300 0.038 0.000 1.252 77 D CA 0.101 54.116 54.000 0.024 0.000 0.895 77 D CB 0.775 41.584 40.800 0.016 0.000 1.097 77 D HN -0.069 nan 8.370 nan 0.000 0.489 78 S N 3.490 119.211 115.700 0.036 0.000 2.469 78 S HA -0.126 4.344 4.470 -0.000 0.000 0.238 78 S C 1.663 176.291 174.600 0.046 0.000 0.998 78 S CA 0.731 58.955 58.200 0.040 0.000 0.957 78 S CB 0.132 63.352 63.200 0.033 0.000 0.764 78 S HN 0.532 nan 8.310 nan 0.000 0.514 79 R N 0.467 120.996 120.500 0.048 0.000 2.240 79 R HA 0.120 4.459 4.340 -0.000 0.000 0.203 79 R C -0.034 176.308 176.300 0.070 0.000 1.011 79 R CA 0.220 56.356 56.100 0.059 0.000 1.007 79 R CB 0.072 30.407 30.300 0.059 0.000 0.911 79 R HN 0.154 nan 8.270 nan 0.000 0.468 80 V N 1.926 121.877 119.914 0.063 0.000 2.408 80 V HA 0.066 4.186 4.120 -0.000 0.000 0.267 80 V C 1.297 177.418 176.094 0.044 0.000 1.047 80 V CA 0.093 62.426 62.300 0.055 0.000 0.937 80 V CB 1.198 33.057 31.823 0.060 0.000 0.999 80 V HN 0.190 nan 8.190 nan 0.000 0.472 81 I N 3.786 124.347 120.570 -0.015 0.000 2.500 81 I HA 0.225 4.395 4.170 -0.000 0.000 0.252 81 I C 1.044 177.114 176.117 -0.078 0.000 1.142 81 I CA 1.114 62.374 61.300 -0.067 0.000 1.451 81 I CB 0.126 38.026 38.000 -0.167 0.000 1.093 81 I HN 0.711 nan 8.210 nan 0.000 0.430 82 A N -0.170 122.609 122.820 -0.069 0.000 2.599 82 A HA 0.675 4.995 4.320 -0.000 0.000 0.294 82 A C -1.413 176.257 177.584 0.144 0.000 1.055 82 A CA -0.512 51.535 52.037 0.017 0.000 0.683 82 A CB 0.817 19.783 19.000 -0.057 0.000 1.278 82 A HN 0.445 nan 8.150 nan 0.000 0.412 83 H N -1.617 117.535 119.070 0.137 0.000 3.037 83 H HA 0.785 5.341 4.556 0.000 0.000 0.336 83 H C -0.186 175.265 175.328 0.204 0.000 1.323 83 H CA -0.167 55.981 56.048 0.167 0.000 1.159 83 H CB 0.778 30.584 29.762 0.072 0.000 1.882 83 H HN 0.960 nan 8.280 nan 0.000 0.535 84 T N -1.309 113.432 114.554 0.311 0.000 2.880 84 T HA 0.413 4.763 4.350 -0.000 0.000 0.279 84 T C 0.243 175.138 174.700 0.325 0.000 0.990 84 T CA -0.870 61.360 62.100 0.218 0.000 0.938 84 T CB 1.028 70.036 68.868 0.234 0.000 1.206 84 T HN 0.907 nan 8.240 nan 0.000 0.573 85 K N -0.429 120.109 120.400 0.230 0.000 2.127 85 K HA 0.578 4.898 4.320 -0.000 0.000 0.240 85 K C -0.632 176.112 176.600 0.239 0.000 1.024 85 K CA -1.038 55.389 56.287 0.234 0.000 0.918 85 K CB 0.357 32.951 32.500 0.158 0.000 1.108 85 K HN 0.419 nan 8.250 nan 0.000 0.485 86 L N 2.303 123.658 121.223 0.219 0.000 2.290 86 L HA 0.372 4.712 4.340 -0.000 0.000 0.284 86 L C -0.521 176.471 176.870 0.203 0.000 1.078 86 L CA -0.201 54.786 54.840 0.245 0.000 0.815 86 L CB 0.502 42.717 42.059 0.259 0.000 1.162 86 L HN 0.706 nan 8.230 nan 0.000 0.435 87 I N 1.454 122.159 120.570 0.224 0.000 2.846 87 I HA 0.921 5.091 4.170 -0.000 0.000 0.307 87 I C 0.240 176.467 176.117 0.185 0.000 1.053 87 I CA -0.741 60.670 61.300 0.185 0.000 1.050 87 I CB 1.927 40.046 38.000 0.200 0.000 1.239 87 I HN 0.596 nan 8.210 nan 0.000 0.439 88 G N 1.586 110.413 108.800 0.045 0.000 2.613 88 G HA2 0.502 4.462 3.960 -0.000 0.000 0.303 88 G HA3 0.502 4.462 3.960 -0.000 0.000 0.303 88 G C -0.446 174.176 174.900 -0.464 0.000 1.312 88 G CA -0.585 44.400 45.100 -0.192 0.000 1.036 88 G HN 0.924 nan 8.290 nan 0.000 0.513 89 S N -1.341 113.870 115.700 -0.815 0.000 2.549 89 S HA 0.402 4.872 4.470 -0.000 0.000 0.286 89 S C 1.400 175.879 174.600 -0.203 0.000 1.314 89 S CA 0.594 58.417 58.200 -0.628 0.000 1.062 89 S CB 0.869 63.815 63.200 -0.424 0.000 0.865 89 S HN 2.434 nan 8.310 nan 0.000 0.498 90 G N 1.814 110.575 108.800 -0.066 0.000 2.179 90 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 90 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 90 G C -0.208 174.698 174.900 0.010 0.000 0.977 90 G CA 0.388 45.480 45.100 -0.013 0.000 0.641 90 G HN 0.816 nan 8.290 nan 0.000 0.533 91 E N 0.115 120.329 120.200 0.024 0.000 2.239 91 E HA 0.698 5.048 4.350 -0.000 0.000 0.261 91 E C 0.224 176.874 176.600 0.082 0.000 1.016 91 E CA -0.587 55.841 56.400 0.046 0.000 0.882 91 E CB 1.061 30.788 29.700 0.045 0.000 1.190 91 E HN 0.542 nan 8.360 nan 0.000 0.415 92 K N 0.371 120.811 120.400 0.066 0.000 2.551 92 K HA 0.653 4.973 4.320 -0.000 0.000 0.269 92 K C -1.662 174.968 176.600 0.050 0.000 0.949 92 K CA -0.890 55.434 56.287 0.062 0.000 0.849 92 K CB 2.225 34.745 32.500 0.034 0.000 1.411 92 K HN 0.376 nan 8.250 nan 0.000 0.432 93 D N -0.240 120.186 120.400 0.043 0.000 2.599 93 D HA 0.452 5.092 4.640 -0.000 0.000 0.252 93 D C -1.850 174.443 176.300 -0.010 0.000 1.232 93 D CA -0.197 53.821 54.000 0.030 0.000 0.819 93 D CB 2.679 43.520 40.800 0.070 0.000 1.401 93 D HN 0.567 nan 8.370 nan 0.000 0.429 94 S N 0.856 116.538 115.700 -0.031 0.000 2.540 94 S HA 0.742 5.212 4.470 -0.000 0.000 0.275 94 S C -1.907 172.651 174.600 -0.069 0.000 1.123 94 S CA -0.590 57.561 58.200 -0.082 0.000 0.907 94 S CB 1.355 64.496 63.200 -0.098 0.000 1.081 94 S HN 0.453 nan 8.310 nan 0.000 0.476 95 V N 3.410 123.267 119.914 -0.095 0.000 2.789 95 V HA 0.833 4.953 4.120 -0.000 0.000 0.311 95 V C -0.930 175.132 176.094 -0.053 0.000 1.073 95 V CA -0.057 62.221 62.300 -0.036 0.000 0.921 95 V CB 2.321 34.173 31.823 0.049 0.000 1.009 95 V HN 1.008 nan 8.190 nan 0.000 0.426 96 T N 7.156 121.699 114.554 -0.020 0.000 2.861 96 T HA 0.753 5.103 4.350 -0.000 0.000 0.287 96 T C -0.983 173.747 174.700 0.050 0.000 1.003 96 T CA -0.123 61.926 62.100 -0.086 0.000 0.977 96 T CB 1.059 69.851 68.868 -0.127 0.000 0.996 96 T HN 0.694 nan 8.240 nan 0.000 0.448 97 F N -0.505 119.453 119.950 0.013 0.000 2.613 97 F HA 0.703 5.230 4.527 0.000 0.000 0.314 97 F C -0.705 175.118 175.800 0.039 0.000 1.075 97 F CA -1.411 56.610 58.000 0.034 0.000 0.945 97 F CB 0.948 39.987 39.000 0.065 0.000 1.310 97 F HN 0.204 nan 8.300 nan 0.000 0.467 98 D N 1.790 122.300 120.400 0.184 0.000 2.348 98 D HA 0.165 4.805 4.640 -0.000 0.000 0.253 98 D C 1.283 177.678 176.300 0.159 0.000 1.161 98 D CA -0.029 54.027 54.000 0.093 0.000 0.876 98 D CB 2.231 43.084 40.800 0.088 0.000 1.160 98 D HN 0.476 nan 8.370 nan 0.000 0.459 99 V N 4.808 124.751 119.914 0.047 0.000 2.332 99 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 99 V C -0.800 175.338 176.094 0.073 0.000 1.055 99 V CA 1.467 63.805 62.300 0.063 0.000 1.038 99 V CB -1.160 30.660 31.823 -0.006 0.000 0.651 99 V HN 0.513 nan 8.190 nan 0.000 0.450 100 P HA -0.119 nan 4.420 nan 0.000 0.229 100 P C 1.359 178.696 177.300 0.061 0.000 1.150 100 P CA 1.080 64.210 63.100 0.051 0.000 0.765 100 P CB -0.106 31.618 31.700 0.041 0.000 0.783 101 K N -1.105 119.343 120.400 0.079 0.000 2.365 101 K HA 0.021 4.341 4.320 -0.000 0.000 0.199 101 K C 0.671 177.291 176.600 0.033 0.000 1.045 101 K CA 0.450 56.777 56.287 0.066 0.000 0.962 101 K CB -0.141 32.409 32.500 0.084 0.000 0.759 101 K HN 0.256 nan 8.250 nan 0.000 0.469 102 L N 1.210 122.436 121.223 0.005 0.000 2.343 102 L HA 0.271 4.610 4.340 -0.000 0.000 0.275 102 L C -0.140 176.789 176.870 0.099 0.000 1.056 102 L CA -0.694 54.105 54.840 -0.068 0.000 0.804 102 L CB 1.313 43.249 42.059 -0.205 0.000 1.203 102 L HN -0.128 nan 8.230 nan 0.000 0.440 103 K N 1.766 122.325 120.400 0.266 0.000 2.206 103 K HA 0.253 4.573 4.320 -0.000 0.000 0.264 103 K C -0.502 176.222 176.600 0.208 0.000 0.967 103 K CA -0.659 55.750 56.287 0.203 0.000 0.844 103 K CB 1.975 34.579 32.500 0.173 0.000 1.099 103 K HN 0.486 nan 8.250 nan 0.000 0.441 104 E N 0.802 121.074 120.200 0.120 0.000 2.414 104 E HA -0.015 4.335 4.350 -0.000 0.000 0.263 104 E C 0.629 177.273 176.600 0.075 0.000 1.000 104 E CA 0.988 57.444 56.400 0.093 0.000 0.914 104 E CB 0.311 30.046 29.700 0.058 0.000 0.948 104 E HN 0.811 nan 8.360 nan 0.000 0.444 105 G N 3.371 112.208 108.800 0.062 0.000 2.199 105 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 105 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 105 G C 0.151 175.045 174.900 -0.009 0.000 0.982 105 G CA 0.508 45.624 45.100 0.026 0.000 0.632 105 G HN 0.596 nan 8.290 nan 0.000 0.529 106 E N 0.683 120.871 120.200 -0.021 0.000 2.242 106 E HA 0.596 4.946 4.350 -0.000 0.000 0.275 106 E C 0.172 176.594 176.600 -0.298 0.000 1.002 106 E CA -0.627 55.653 56.400 -0.200 0.000 0.841 106 E CB 0.699 30.219 29.700 -0.300 0.000 1.109 106 E HN 0.307 nan 8.360 nan 0.000 0.394 107 Q N 3.400 122.997 119.800 -0.338 0.000 2.322 107 Q HA 0.223 4.563 4.340 -0.000 0.000 0.256 107 Q C -1.317 174.454 176.000 -0.382 0.000 0.960 107 Q CA -0.451 55.213 55.803 -0.232 0.000 0.934 107 Q CB 0.411 29.072 28.738 -0.128 0.000 1.200 107 Q HN 0.566 nan 8.270 nan 0.000 0.435 108 Y N 2.255 122.569 120.300 0.022 0.000 2.487 108 Y HA 0.513 5.063 4.550 -0.000 0.000 0.337 108 Y C 0.166 176.087 175.900 0.035 0.000 1.076 108 Y CA -0.868 57.248 58.100 0.027 0.000 1.115 108 Y CB 1.648 40.125 38.460 0.028 0.000 1.235 108 Y HN 0.459 nan 8.280 nan 0.000 0.468 109 M N 3.432 123.154 119.600 0.204 0.000 2.457 109 M HA 0.393 4.873 4.480 -0.000 0.000 0.300 109 M C -1.181 175.183 176.300 0.106 0.000 1.141 109 M CA -0.831 54.540 55.300 0.119 0.000 0.901 109 M CB 1.838 34.506 32.600 0.114 0.000 1.687 109 M HN 0.642 nan 8.290 nan 0.000 0.449 110 F N 1.436 121.334 119.950 -0.085 0.000 2.492 110 F HA 0.972 5.499 4.527 0.000 0.000 0.327 110 F C -1.063 174.638 175.800 -0.165 0.000 1.079 110 F CA -1.059 56.590 58.000 -0.585 0.000 0.967 110 F CB 1.207 39.625 39.000 -0.970 0.000 1.169 110 F HN 0.521 nan 8.300 nan 0.000 0.472 111 F N 0.108 120.044 119.950 -0.023 0.000 2.773 111 F HA 0.554 5.081 4.527 0.000 0.000 0.314 111 F C -1.476 174.504 175.800 0.300 0.000 1.160 111 F CA -1.918 56.193 58.000 0.185 0.000 0.920 111 F CB 0.380 39.396 39.000 0.027 0.000 1.323 111 F HN 0.851 nan 8.300 nan 0.000 0.457 112 C N 1.626 121.230 119.300 0.506 0.000 2.350 112 C HA 0.613 5.073 4.460 -0.000 0.000 0.348 112 C C 1.472 176.708 174.990 0.410 0.000 1.260 112 C CA 0.638 59.899 59.018 0.404 0.000 1.966 112 C CB 0.520 28.431 27.740 0.286 0.000 2.380 112 C HN 1.036 nan 8.230 nan 0.000 0.535 113 T N 2.203 116.970 114.554 0.355 0.000 3.086 113 T HA 0.148 4.498 4.350 -0.000 0.000 0.250 113 T C 0.325 175.075 174.700 0.083 0.000 1.074 113 T CA -0.190 62.065 62.100 0.259 0.000 0.988 113 T CB -0.338 68.682 68.868 0.254 0.000 0.988 113 T HN 0.649 nan 8.240 nan 0.000 0.530 114 F N 3.814 123.704 119.950 -0.100 0.000 2.607 114 F HA 0.290 4.817 4.527 -0.000 0.000 0.374 114 F C -2.245 173.208 175.800 -0.577 0.000 1.104 114 F CA -2.328 55.373 58.000 -0.499 0.000 1.296 114 F CB 0.385 39.027 39.000 -0.596 0.000 1.085 114 F HN -0.038 nan 8.300 nan 0.000 0.584 115 P HA 0.056 nan 4.420 nan 0.000 0.258 115 P C 0.465 177.705 177.300 -0.101 0.000 1.172 115 P CA 1.855 64.660 63.100 -0.491 0.000 0.762 115 P CB 0.165 31.474 31.700 -0.653 0.000 0.764 116 G N 2.578 111.375 108.800 -0.005 0.000 2.284 116 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.247 116 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.247 116 G C 1.162 176.193 174.900 0.217 0.000 1.012 116 G CA 0.290 45.454 45.100 0.107 0.000 0.618 116 G HN 0.652 nan 8.290 nan 0.000 0.521 117 H N 1.133 120.255 119.070 0.087 0.000 2.423 117 H HA -0.039 4.517 4.556 -0.000 0.000 0.297 117 H C 2.932 178.262 175.328 0.003 0.000 1.075 117 H CA 1.435 57.516 56.048 0.053 0.000 1.342 117 H CB 0.103 29.932 29.762 0.111 0.000 1.395 117 H HN 0.661 nan 8.280 nan 0.000 0.530 118 S N 0.855 116.646 115.700 0.152 0.000 2.500 118 S HA -0.095 4.375 4.470 -0.000 0.000 0.239 118 S C 2.288 176.893 174.600 0.008 0.000 0.989 118 S CA 0.539 58.784 58.200 0.075 0.000 0.951 118 S CB -0.168 63.036 63.200 0.005 0.000 0.759 118 S HN 0.440 nan 8.310 nan 0.000 0.523 119 A N 1.779 124.604 122.820 0.008 0.000 1.908 119 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 119 A C 2.224 179.793 177.584 -0.026 0.000 1.181 119 A CA 1.633 53.661 52.037 -0.014 0.000 0.627 119 A CB -0.506 18.492 19.000 -0.004 0.000 0.818 119 A HN 0.606 nan 8.150 nan 0.000 0.445 120 L N -2.371 118.829 121.223 -0.039 0.000 2.685 120 L HA 0.265 4.605 4.340 -0.000 0.000 0.235 120 L C 0.595 177.430 176.870 -0.058 0.000 1.070 120 L CA -0.052 54.755 54.840 -0.054 0.000 0.888 120 L CB 0.026 42.035 42.059 -0.083 0.000 1.203 120 L HN 0.260 nan 8.230 nan 0.000 0.499 121 M N 2.870 122.415 119.600 -0.092 0.000 3.176 121 M HA 0.218 4.698 4.480 -0.000 0.000 0.284 121 M C -0.589 175.818 176.300 0.178 0.000 1.392 121 M CA 0.372 55.584 55.300 -0.148 0.000 1.520 121 M CB -0.207 32.071 32.600 -0.537 0.000 1.100 121 M HN 0.092 nan 8.290 nan 0.000 0.555 122 K N 0.337 120.845 120.400 0.180 0.000 2.556 122 K HA 0.932 5.252 4.320 -0.000 0.000 0.274 122 K C -0.940 175.491 176.600 -0.282 0.000 0.966 122 K CA -1.077 55.212 56.287 0.003 0.000 0.865 122 K CB 2.260 34.751 32.500 -0.016 0.000 1.444 122 K HN 0.395 nan 8.250 nan 0.000 0.433 123 G N 0.229 108.512 108.800 -0.860 0.000 2.608 123 G HA2 0.525 4.485 3.960 -0.000 0.000 0.291 123 G HA3 0.525 4.485 3.960 -0.000 0.000 0.291 123 G C -1.308 173.184 174.900 -0.680 0.000 1.425 123 G CA -0.627 43.958 45.100 -0.858 0.000 0.787 123 G HN 0.780 nan 8.290 nan 0.000 0.484 124 T N -1.761 112.690 114.554 -0.172 0.000 2.902 124 T HA 0.738 5.088 4.350 -0.000 0.000 0.283 124 T C -0.434 174.425 174.700 0.266 0.000 1.009 124 T CA -0.658 61.464 62.100 0.037 0.000 1.051 124 T CB 1.816 70.712 68.868 0.047 0.000 0.999 124 T HN 0.893 nan 8.240 nan 0.000 0.474 125 L N 1.629 123.022 121.223 0.284 0.000 2.410 125 L HA 0.747 5.087 4.340 -0.000 0.000 0.270 125 L C -0.634 176.382 176.870 0.244 0.000 0.983 125 L CA -0.268 54.748 54.840 0.293 0.000 0.822 125 L CB 2.292 44.551 42.059 0.334 0.000 1.285 125 L HN 0.973 nan 8.230 nan 0.000 0.409 126 T N 4.174 118.822 114.554 0.157 0.000 2.900 126 T HA 0.537 4.887 4.350 -0.000 0.000 0.295 126 T C -1.479 173.266 174.700 0.075 0.000 1.044 126 T CA -0.469 61.721 62.100 0.151 0.000 0.995 126 T CB 1.429 70.361 68.868 0.106 0.000 1.072 126 T HN 0.516 nan 8.240 nan 0.000 0.473 127 L N 4.083 125.362 121.223 0.092 0.000 2.282 127 L HA 0.793 5.133 4.340 -0.000 0.000 0.288 127 L C -0.463 176.429 176.870 0.036 0.000 1.033 127 L CA -0.037 54.824 54.840 0.034 0.000 0.807 127 L CB 0.837 42.926 42.059 0.050 0.000 1.209 127 L HN 0.571 nan 8.230 nan 0.000 0.423 128 K N 0.000 120.408 120.400 0.013 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.297 56.287 0.016 0.000 0.838 128 K CB 0.000 32.509 32.500 0.015 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543