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 2dxb_1_M DATA FIRST_RESID 9 DATA SEQUENCE VWDRTHHAKM ATGIGDPQCF KGMAGKSKFN VGDRVRIKDL PDLFYTRTMT DATA SEQUENCE YTRGATGTIV RLVYESPAAE DEAFGNEENV EWFYSIVFAQ KDLWPEYSDT DATA SEQUENCE FANDTLETEI PERYLEKA 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 175.901 176.094 -0.322 0.000 1.182 9 V CA 0.000 62.172 62.300 -0.214 0.000 1.235 9 V CB 0.000 31.616 31.823 -0.345 0.000 1.184 10 W N 2.319 123.622 121.300 0.005 0.000 2.390 10 W HA 0.675 5.335 4.660 -0.000 0.000 0.312 10 W C -0.135 176.394 176.519 0.016 0.000 1.123 10 W CA -0.283 57.067 57.345 0.008 0.000 1.202 10 W CB 0.452 29.916 29.460 0.007 0.000 1.251 10 W HN -0.019 nan 8.180 nan 0.000 0.511 11 D N 3.140 123.672 120.400 0.220 0.000 2.352 11 D HA 0.112 4.752 4.640 -0.000 0.000 0.245 11 D C 0.740 177.154 176.300 0.191 0.000 1.224 11 D CA 0.043 54.139 54.000 0.159 0.000 0.879 11 D CB 0.727 41.595 40.800 0.114 0.000 1.057 11 D HN 0.450 nan 8.370 nan 0.000 0.491 12 R N 1.805 122.397 120.500 0.154 0.000 2.359 12 R HA 0.051 4.391 4.340 -0.000 0.000 0.231 12 R C 1.248 177.614 176.300 0.111 0.000 0.913 12 R CA 0.232 56.408 56.100 0.126 0.000 1.075 12 R CB 0.315 30.670 30.300 0.091 0.000 1.087 12 R HN 0.389 nan 8.270 nan 0.000 0.515 13 T N -3.749 110.878 114.554 0.120 0.000 2.985 13 T HA -0.012 4.338 4.350 -0.000 0.000 0.254 13 T C 1.507 176.268 174.700 0.102 0.000 1.021 13 T CA -0.014 62.140 62.100 0.090 0.000 0.957 13 T CB -0.057 68.849 68.868 0.063 0.000 1.047 13 T HN 0.183 nan 8.240 nan 0.000 0.511 14 H N 1.706 120.818 119.070 0.069 0.000 2.265 14 H HA -0.193 4.363 4.556 -0.000 0.000 0.295 14 H C 2.188 177.553 175.328 0.061 0.000 1.084 14 H CA 2.604 58.691 56.048 0.066 0.000 1.261 14 H CB -0.764 29.054 29.762 0.092 0.000 1.360 14 H HN 0.558 nan 8.280 nan 0.000 0.487 15 H N -0.264 118.723 119.070 -0.138 0.000 2.290 15 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 15 H C 2.258 177.470 175.328 -0.193 0.000 1.087 15 H CA 2.301 58.230 56.048 -0.198 0.000 1.291 15 H CB -0.710 29.031 29.762 -0.036 0.000 1.369 15 H HN 0.479 nan 8.280 nan 0.000 0.492 16 A N 0.738 123.505 122.820 -0.088 0.000 1.908 16 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 16 A C 2.247 179.724 177.584 -0.178 0.000 1.181 16 A CA 1.914 53.876 52.037 -0.125 0.000 0.627 16 A CB -0.397 18.587 19.000 -0.027 0.000 0.818 16 A HN 0.518 nan 8.150 nan 0.000 0.445 17 K N -1.196 119.110 120.400 -0.156 0.000 2.211 17 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 17 K C 2.043 178.514 176.600 -0.214 0.000 1.050 17 K CA 1.428 57.629 56.287 -0.143 0.000 0.945 17 K CB -0.190 32.261 32.500 -0.082 0.000 0.732 17 K HN 0.674 nan 8.250 nan 0.000 0.451 18 M N -0.445 118.946 119.600 -0.347 0.000 2.394 18 M HA 0.029 4.509 4.480 -0.000 0.000 0.266 18 M C 1.700 177.751 176.300 -0.415 0.000 1.098 18 M CA 1.181 56.243 55.300 -0.397 0.000 1.149 18 M CB 0.293 32.556 32.600 -0.563 0.000 1.369 18 M HN 0.077 nan 8.290 nan 0.000 0.450 19 A N -0.386 122.145 122.820 -0.482 0.000 2.197 19 A HA 0.221 4.541 4.320 -0.000 0.000 0.210 19 A C 0.817 178.237 177.584 -0.273 0.000 1.180 19 A CA 0.032 51.807 52.037 -0.436 0.000 0.846 19 A CB -0.393 18.241 19.000 -0.610 0.000 0.884 19 A HN 0.394 nan 8.150 nan 0.000 0.487 20 T N 0.730 115.152 114.554 -0.220 0.000 2.905 20 T HA 0.363 4.713 4.350 -0.000 0.000 0.299 20 T C 1.472 176.101 174.700 -0.120 0.000 1.024 20 T CA 1.363 63.378 62.100 -0.141 0.000 1.151 20 T CB 0.414 69.216 68.868 -0.109 0.000 0.987 20 T HN 1.373 nan 8.240 nan 0.000 0.535 21 G N 2.610 111.353 108.800 -0.095 0.000 2.189 21 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.267 21 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.267 21 G C 0.740 175.588 174.900 -0.086 0.000 0.975 21 G CA 0.394 45.448 45.100 -0.078 0.000 0.644 21 G HN 0.627 nan 8.290 nan 0.000 0.537 22 I N -0.184 120.316 120.570 -0.116 0.000 3.518 22 I HA 0.476 4.646 4.170 -0.000 0.000 0.260 22 I C 1.607 177.647 176.117 -0.129 0.000 1.148 22 I CA 1.827 63.052 61.300 -0.124 0.000 1.440 22 I CB -0.902 37.000 38.000 -0.164 0.000 1.485 22 I HN 1.407 nan 8.210 nan 0.000 0.456 23 G N 1.747 110.451 108.800 -0.161 0.000 2.555 23 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.686 23 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.686 23 G C -1.413 173.377 174.900 -0.184 0.000 1.275 23 G CA -0.553 44.462 45.100 -0.143 0.000 0.871 23 G HN 0.227 nan 8.290 nan 0.000 0.603 24 D N 0.186 120.508 120.400 -0.131 0.000 2.505 24 D HA 0.634 5.274 4.640 -0.000 0.000 0.249 24 D C -1.030 175.187 176.300 -0.137 0.000 1.082 24 D CA -1.696 52.242 54.000 -0.104 0.000 0.839 24 D CB 2.118 42.932 40.800 0.023 0.000 1.317 24 D HN 0.197 nan 8.370 nan 0.000 0.497 25 P HA 0.068 nan 4.420 nan 0.000 0.257 25 P C 0.602 177.868 177.300 -0.057 0.000 1.325 25 P CA 0.155 63.217 63.100 -0.064 0.000 0.850 25 P CB 0.759 32.267 31.700 -0.320 0.000 1.324 26 Q N 0.342 120.070 119.800 -0.119 0.000 2.152 26 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 26 Q C 2.293 178.197 176.000 -0.160 0.000 0.985 26 Q CA 2.240 57.982 55.803 -0.102 0.000 0.863 26 Q CB -1.485 27.195 28.738 -0.096 0.000 0.904 26 Q HN 0.530 nan 8.270 nan 0.000 0.422 27 C N -1.437 117.674 119.300 -0.315 0.000 2.430 27 C HA 0.003 4.463 4.460 -0.000 0.000 0.288 27 C C 1.640 176.328 174.990 -0.503 0.000 1.448 27 C CA -0.215 58.523 59.018 -0.466 0.000 1.784 27 C CB -1.388 25.944 27.740 -0.681 0.000 1.776 27 C HN 0.266 nan 8.230 nan 0.000 0.547 28 F N 0.959 120.852 119.950 -0.095 0.000 2.695 28 F HA 0.319 4.846 4.527 -0.000 0.000 0.303 28 F C 1.326 177.061 175.800 -0.109 0.000 1.091 28 F CA -0.538 57.411 58.000 -0.085 0.000 1.300 28 F CB -0.355 38.595 39.000 -0.083 0.000 1.071 28 F HN 0.092 nan 8.300 nan 0.000 0.578 29 K N 0.693 121.107 120.400 0.023 0.000 2.530 29 K HA 0.196 4.516 4.320 -0.000 0.000 0.280 29 K C 1.398 177.989 176.600 -0.016 0.000 1.004 29 K CA 1.210 57.481 56.287 -0.026 0.000 1.071 29 K CB 0.011 32.505 32.500 -0.011 0.000 0.876 29 K HN 0.442 nan 8.250 nan 0.000 0.487 30 G N 3.801 112.578 108.800 -0.038 0.000 2.234 30 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 30 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 30 G C 0.750 175.659 174.900 0.015 0.000 0.987 30 G CA 0.598 45.711 45.100 0.021 0.000 0.625 30 G HN 0.658 nan 8.290 nan 0.000 0.532 31 M N 0.389 119.985 119.600 -0.007 0.000 2.562 31 M HA 0.296 4.776 4.480 -0.000 0.000 0.257 31 M C 2.606 178.902 176.300 -0.006 0.000 1.099 31 M CA 1.347 56.660 55.300 0.023 0.000 1.099 31 M CB 0.091 32.742 32.600 0.086 0.000 1.427 31 M HN 0.468 nan 8.290 nan 0.000 0.489 32 A N 0.301 123.063 122.820 -0.097 0.000 2.132 32 A HA 0.464 4.784 4.320 -0.000 0.000 0.213 32 A C 1.396 179.042 177.584 0.102 0.000 1.154 32 A CA 0.820 52.811 52.037 -0.078 0.000 0.753 32 A CB -0.432 18.333 19.000 -0.392 0.000 0.826 32 A HN 0.535 nan 8.150 nan 0.000 0.469 33 G N -0.247 108.642 108.800 0.148 0.000 2.512 33 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.240 33 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.240 33 G C -0.148 174.966 174.900 0.358 0.000 1.246 33 G CA -0.032 45.191 45.100 0.204 0.000 0.919 33 G HN 0.474 nan 8.290 nan 0.000 0.577 34 K N 1.398 121.938 120.400 0.233 0.000 2.298 34 K HA 0.505 4.825 4.320 -0.000 0.000 0.280 34 K C 1.118 177.817 176.600 0.165 0.000 1.032 34 K CA 0.519 56.909 56.287 0.171 0.000 0.958 34 K CB 0.583 33.121 32.500 0.063 0.000 0.978 34 K HN 1.165 nan 8.250 nan 0.000 0.472 35 S N 2.511 118.172 115.700 -0.065 0.000 2.580 35 S HA 0.150 4.620 4.470 -0.000 0.000 0.274 35 S C 1.001 175.539 174.600 -0.102 0.000 1.329 35 S CA -0.410 57.673 58.200 -0.195 0.000 1.036 35 S CB 1.512 64.246 63.200 -0.777 0.000 0.919 35 S HN 0.663 nan 8.310 nan 0.000 0.515 36 K N 0.686 121.032 120.400 -0.091 0.000 2.305 36 K HA 0.163 4.483 4.320 -0.000 0.000 0.199 36 K C -0.771 175.345 176.600 -0.807 0.000 1.047 36 K CA 0.601 56.604 56.287 -0.474 0.000 0.976 36 K CB 0.029 32.139 32.500 -0.650 0.000 0.765 36 K HN 0.666 nan 8.250 nan 0.000 0.474 37 F N -0.830 119.094 119.950 -0.044 0.000 2.640 37 F HA 0.400 4.927 4.527 -0.000 0.000 0.324 37 F C -0.568 175.199 175.800 -0.055 0.000 1.077 37 F CA -1.131 56.784 58.000 -0.142 0.000 0.965 37 F CB 1.642 40.394 39.000 -0.413 0.000 1.351 37 F HN -0.205 nan 8.300 nan 0.000 0.487 38 N N -1.371 117.409 118.700 0.134 0.000 2.525 38 N HA 0.552 5.292 4.740 -0.000 0.000 0.270 38 N C -1.737 173.795 175.510 0.037 0.000 1.321 38 N CA -0.864 52.221 53.050 0.057 0.000 0.797 38 N CB 2.020 40.504 38.487 -0.005 0.000 1.529 38 N HN 0.231 nan 8.380 nan 0.000 0.491 39 V N 1.186 121.113 119.914 0.020 0.000 2.681 39 V HA 0.175 4.295 4.120 -0.000 0.000 0.306 39 V C 1.521 177.605 176.094 -0.016 0.000 1.077 39 V CA 1.968 64.270 62.300 0.003 0.000 1.224 39 V CB -0.094 31.728 31.823 -0.002 0.000 0.879 39 V HN 1.065 nan 8.190 nan 0.000 0.494 40 G N 3.699 112.478 108.800 -0.036 0.000 2.279 40 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.223 40 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.223 40 G C -0.044 174.821 174.900 -0.059 0.000 1.015 40 G CA 0.010 45.084 45.100 -0.043 0.000 0.621 40 G HN 0.686 nan 8.290 nan 0.000 0.506 41 D N 1.723 122.088 120.400 -0.059 0.000 2.455 41 D HA 0.402 5.042 4.640 -0.000 0.000 0.241 41 D C 0.867 177.077 176.300 -0.150 0.000 1.138 41 D CA 0.270 54.225 54.000 -0.075 0.000 0.877 41 D CB 0.466 41.247 40.800 -0.031 0.000 1.187 41 D HN 0.212 nan 8.370 nan 0.000 0.451 42 R N 1.343 121.760 120.500 -0.137 0.000 2.265 42 R HA 0.439 4.779 4.340 -0.000 0.000 0.319 42 R C -0.315 175.852 176.300 -0.223 0.000 1.006 42 R CA -0.668 55.332 56.100 -0.167 0.000 0.880 42 R CB 1.063 31.298 30.300 -0.109 0.000 1.077 42 R HN 0.313 nan 8.270 nan 0.000 0.454 43 V N -0.046 119.695 119.914 -0.289 0.000 3.040 43 V HA 0.669 4.789 4.120 -0.000 0.000 0.312 43 V C -0.365 175.605 176.094 -0.207 0.000 1.115 43 V CA -1.298 60.796 62.300 -0.343 0.000 0.998 43 V CB 2.559 34.007 31.823 -0.625 0.000 1.042 43 V HN 0.733 nan 8.190 nan 0.000 0.433 44 R N 2.069 122.476 120.500 -0.156 0.000 2.589 44 R HA 0.717 5.057 4.340 -0.000 0.000 0.293 44 R C -0.993 175.278 176.300 -0.048 0.000 0.963 44 R CA -0.876 55.187 56.100 -0.062 0.000 0.905 44 R CB 1.700 31.973 30.300 -0.045 0.000 1.144 44 R HN 0.879 nan 8.270 nan 0.000 0.459 45 I N 4.792 125.366 120.570 0.006 0.000 2.396 45 I HA 0.125 4.295 4.170 -0.000 0.000 0.289 45 I C 0.172 176.305 176.117 0.026 0.000 1.056 45 I CA -0.217 61.095 61.300 0.021 0.000 1.365 45 I CB 1.098 39.103 38.000 0.007 0.000 1.407 45 I HN 0.452 nan 8.210 nan 0.000 0.509 46 K N 4.380 124.820 120.400 0.068 0.000 2.326 46 K HA 0.063 4.383 4.320 -0.000 0.000 0.275 46 K C -0.178 176.478 176.600 0.095 0.000 1.018 46 K CA -0.371 55.949 56.287 0.054 0.000 0.962 46 K CB 0.561 33.075 32.500 0.024 0.000 0.953 46 K HN 0.400 nan 8.250 nan 0.000 0.475 47 D N 4.049 124.473 120.400 0.040 0.000 2.631 47 D HA 0.103 4.743 4.640 -0.000 0.000 0.227 47 D C -0.464 175.859 176.300 0.038 0.000 1.146 47 D CA -0.240 53.783 54.000 0.039 0.000 1.009 47 D CB -0.265 40.535 40.800 0.001 0.000 1.057 47 D HN 0.314 nan 8.370 nan 0.000 0.509 48 L N 1.910 123.177 121.223 0.074 0.000 2.452 48 L HA 0.310 4.650 4.340 -0.000 0.000 0.267 48 L C -1.540 175.347 176.870 0.028 0.000 1.188 48 L CA -1.798 53.044 54.840 0.004 0.000 0.821 48 L CB -0.047 41.936 42.059 -0.126 0.000 1.102 48 L HN 0.150 nan 8.230 nan 0.000 0.470 49 P HA -0.027 nan 4.420 nan 0.000 0.264 49 P C -0.711 176.589 177.300 -0.000 0.000 1.183 49 P CA 0.091 63.175 63.100 -0.026 0.000 0.763 49 P CB 0.358 32.024 31.700 -0.058 0.000 0.807 50 D N 1.810 122.207 120.400 -0.005 0.000 2.538 50 D HA 0.089 4.729 4.640 -0.000 0.000 0.231 50 D C 0.114 176.415 176.300 0.000 0.000 1.229 50 D CA -0.439 53.575 54.000 0.024 0.000 0.828 50 D CB -0.682 40.133 40.800 0.024 0.000 1.035 50 D HN 0.063 nan 8.370 nan 0.000 0.495 51 L N 0.735 121.893 121.223 -0.109 0.000 2.578 51 L HA 0.084 4.423 4.340 -0.000 0.000 0.279 51 L C 0.752 177.533 176.870 -0.149 0.000 1.227 51 L CA 1.018 55.679 54.840 -0.299 0.000 0.900 51 L CB -0.629 41.056 42.059 -0.624 0.000 1.144 51 L HN 0.349 nan 8.230 nan 0.000 0.496 52 F N 1.034 121.071 119.950 0.146 0.000 2.563 52 F HA -0.407 4.120 4.527 -0.000 0.000 0.667 52 F C 0.068 176.113 175.800 0.408 0.000 0.490 52 F CA 1.486 59.630 58.000 0.240 0.000 0.776 52 F CB -1.204 37.920 39.000 0.207 0.000 1.646 52 F HN 0.544 nan 8.300 nan 0.000 0.262 53 Y N -0.156 120.369 120.300 0.375 0.000 2.573 53 Y HA 0.534 5.084 4.550 -0.000 0.000 0.328 53 Y C -0.486 175.551 175.900 0.228 0.000 1.170 53 Y CA -0.305 57.976 58.100 0.301 0.000 1.078 53 Y CB 2.050 40.756 38.460 0.410 0.000 1.341 53 Y HN 0.070 nan 8.280 nan 0.000 0.459 54 T N 4.075 118.322 114.554 -0.512 0.000 2.907 54 T HA 0.452 4.802 4.350 -0.000 0.000 0.344 54 T C -1.079 173.297 174.700 -0.541 0.000 1.675 54 T CA -0.658 61.229 62.100 -0.355 0.000 1.076 54 T CB 1.089 69.902 68.868 -0.092 0.000 1.483 54 T HN 0.763 nan 8.240 nan 0.000 0.487 55 R N 1.429 121.722 120.500 -0.344 0.000 2.629 55 R HA 0.243 4.583 4.340 -0.000 0.000 0.408 55 R C -0.392 175.761 176.300 -0.245 0.000 1.057 55 R CA -0.254 55.695 56.100 -0.252 0.000 1.119 55 R CB 0.948 31.181 30.300 -0.111 0.000 1.403 55 R HN 0.473 nan 8.270 nan 0.000 0.576 56 T N 2.238 116.565 114.554 -0.379 0.000 3.042 56 T HA 0.269 4.619 4.350 -0.000 0.000 0.356 56 T C 0.007 174.454 174.700 -0.422 0.000 1.233 56 T CA -0.616 61.168 62.100 -0.526 0.000 1.038 56 T CB 0.430 68.633 68.868 -1.108 0.000 1.089 56 T HN -0.054 nan 8.240 nan 0.000 0.531 57 M N 1.803 121.160 119.600 -0.405 0.000 2.219 57 M HA -0.020 4.460 4.480 -0.000 0.000 0.340 57 M C 1.949 178.000 176.300 -0.415 0.000 1.135 57 M CA 0.672 55.720 55.300 -0.419 0.000 0.976 57 M CB -0.314 31.869 32.600 -0.695 0.000 1.713 57 M HN 0.377 nan 8.290 nan 0.000 0.457 58 T N 1.654 116.083 114.554 -0.209 0.000 2.803 58 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 58 T C 1.338 175.960 174.700 -0.131 0.000 1.052 58 T CA 1.961 63.985 62.100 -0.126 0.000 1.136 58 T CB -0.560 68.298 68.868 -0.017 0.000 0.864 58 T HN 0.764 nan 8.240 nan 0.000 0.467 59 Y N 2.271 122.514 120.300 -0.094 0.000 2.569 59 Y HA -0.022 4.528 4.550 -0.000 0.000 0.293 59 Y C 2.205 177.864 175.900 -0.401 0.000 1.144 59 Y CA 0.984 58.978 58.100 -0.177 0.000 1.321 59 Y CB -1.396 37.069 38.460 0.008 0.000 0.982 59 Y HN 0.247 nan 8.280 nan 0.000 0.558 60 T N -2.865 111.329 114.554 -0.600 0.000 3.022 60 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 60 T C 0.704 175.156 174.700 -0.413 0.000 1.060 60 T CA -0.523 61.175 62.100 -0.672 0.000 1.013 60 T CB -0.116 68.283 68.868 -0.782 0.000 0.982 60 T HN 0.018 nan 8.240 nan 0.000 0.508 61 R N 1.854 122.185 120.500 -0.281 0.000 2.480 61 R HA 0.364 4.704 4.340 -0.000 0.000 0.303 61 R C 1.643 177.867 176.300 -0.128 0.000 0.985 61 R CA 0.709 56.714 56.100 -0.159 0.000 1.051 61 R CB -0.904 29.333 30.300 -0.105 0.000 0.935 61 R HN 0.623 nan 8.270 nan 0.000 0.410 62 G N 0.703 109.453 108.800 -0.084 0.000 2.179 62 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 62 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 62 G C 0.304 175.164 174.900 -0.067 0.000 0.977 62 G CA 0.280 45.342 45.100 -0.063 0.000 0.641 62 G HN 0.904 nan 8.290 nan 0.000 0.533 63 A N -0.334 122.427 122.820 -0.099 0.000 2.286 63 A HA 0.806 5.126 4.320 -0.000 0.000 0.286 63 A C 0.437 178.088 177.584 0.111 0.000 1.097 63 A CA 0.814 52.813 52.037 -0.062 0.000 0.821 63 A CB 0.831 19.675 19.000 -0.261 0.000 1.076 63 A HN 0.690 nan 8.150 nan 0.000 0.490 64 T N 0.400 115.037 114.554 0.138 0.000 2.823 64 T HA 0.686 5.036 4.350 -0.000 0.000 0.279 64 T C 0.316 175.067 174.700 0.086 0.000 0.998 64 T CA 0.234 62.389 62.100 0.091 0.000 0.994 64 T CB 1.669 70.536 68.868 -0.001 0.000 0.960 64 T HN 1.172 nan 8.240 nan 0.000 0.448 65 G N 0.921 109.611 108.800 -0.183 0.000 2.866 65 G HA2 0.649 4.609 3.960 -0.000 0.000 0.289 65 G HA3 0.649 4.609 3.960 -0.000 0.000 0.289 65 G C -1.213 173.447 174.900 -0.399 0.000 1.396 65 G CA -0.654 44.133 45.100 -0.522 0.000 0.848 65 G HN 0.611 nan 8.290 nan 0.000 0.515 66 T N 1.449 115.772 114.554 -0.386 0.000 2.797 66 T HA 0.426 4.776 4.350 -0.000 0.000 0.279 66 T C 0.209 174.758 174.700 -0.251 0.000 0.991 66 T CA -0.342 61.603 62.100 -0.258 0.000 0.979 66 T CB 1.236 70.003 68.868 -0.169 0.000 0.943 66 T HN 0.282 nan 8.240 nan 0.000 0.444 67 I N 4.517 124.963 120.570 -0.207 0.000 2.517 67 I HA 0.050 4.220 4.170 -0.000 0.000 0.285 67 I C 1.507 177.583 176.117 -0.069 0.000 1.106 67 I CA 0.232 61.451 61.300 -0.134 0.000 1.402 67 I CB 0.817 38.750 38.000 -0.112 0.000 1.399 67 I HN 0.566 nan 8.210 nan 0.000 0.535 68 V N 3.821 123.711 119.914 -0.040 0.000 3.605 68 V HA 0.428 4.548 4.120 -0.000 0.000 0.284 68 V C 0.622 176.723 176.094 0.011 0.000 1.386 68 V CA -0.095 62.193 62.300 -0.020 0.000 1.053 68 V CB 0.060 31.867 31.823 -0.026 0.000 0.857 68 V HN 0.872 nan 8.190 nan 0.000 0.436 69 R N -0.160 120.363 120.500 0.038 0.000 2.725 69 R HA 0.465 4.805 4.340 -0.000 0.000 0.254 69 R C -2.429 173.907 176.300 0.061 0.000 1.076 69 R CA -0.752 55.374 56.100 0.044 0.000 0.940 69 R CB 1.669 31.992 30.300 0.039 0.000 1.260 69 R HN 0.204 nan 8.270 nan 0.000 0.466 70 L N 5.055 126.289 121.223 0.020 0.000 2.270 70 L HA 0.208 4.548 4.340 -0.000 0.000 0.286 70 L C 1.440 178.343 176.870 0.055 0.000 1.059 70 L CA 0.015 54.825 54.840 -0.051 0.000 0.839 70 L CB 1.490 43.399 42.059 -0.249 0.000 1.221 70 L HN 0.655 nan 8.230 nan 0.000 0.431 71 V N 2.469 122.361 119.914 -0.036 0.000 2.358 71 V HA 0.017 4.137 4.120 -0.000 0.000 0.246 71 V C 0.301 176.425 176.094 0.049 0.000 1.047 71 V CA 1.212 63.474 62.300 -0.064 0.000 1.035 71 V CB -1.029 30.635 31.823 -0.265 0.000 0.658 71 V HN 0.711 nan 8.190 nan 0.000 0.452 72 Y N -2.231 118.192 120.300 0.205 0.000 2.960 72 Y HA 0.721 5.271 4.550 -0.000 0.000 0.361 72 Y C -1.010 174.782 175.900 -0.181 0.000 1.318 72 Y CA -2.138 55.981 58.100 0.031 0.000 1.103 72 Y CB 0.269 38.700 38.460 -0.048 0.000 1.650 72 Y HN 0.091 nan 8.280 nan 0.000 0.436 73 E N 0.757 120.922 120.200 -0.059 0.000 2.212 73 E HA 0.699 5.049 4.350 -0.000 0.000 0.268 73 E C -1.257 175.352 176.600 0.014 0.000 0.902 73 E CA -0.980 55.258 56.400 -0.270 0.000 0.779 73 E CB 2.156 31.478 29.700 -0.629 0.000 1.172 73 E HN 0.728 nan 8.360 nan 0.000 0.409 74 S N 2.150 117.847 115.700 -0.005 0.000 2.622 74 S HA 0.345 4.815 4.470 -0.000 0.000 0.275 74 S C -2.945 171.584 174.600 -0.119 0.000 1.112 74 S CA -1.241 56.784 58.200 -0.291 0.000 0.837 74 S CB 1.354 64.312 63.200 -0.402 0.000 1.082 74 S HN 0.234 nan 8.310 nan 0.000 0.456 75 P HA 0.379 nan 4.420 nan 0.000 0.274 75 P C -0.486 176.916 177.300 0.171 0.000 1.231 75 P CA -0.189 62.845 63.100 -0.110 0.000 0.790 75 P CB 0.344 31.916 31.700 -0.213 0.000 0.951 76 A N 2.116 125.071 122.820 0.225 0.000 2.466 76 A HA 0.340 4.660 4.320 -0.000 0.000 0.238 76 A C 1.745 179.513 177.584 0.307 0.000 1.074 76 A CA 0.372 52.600 52.037 0.317 0.000 0.774 76 A CB -0.480 18.633 19.000 0.187 0.000 1.015 76 A HN 0.591 nan 8.150 nan 0.000 0.498 77 A N 1.045 124.087 122.820 0.370 0.000 1.972 77 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 77 A C 1.660 179.504 177.584 0.433 0.000 1.169 77 A CA 2.009 54.259 52.037 0.355 0.000 0.635 77 A CB -0.550 18.662 19.000 0.354 0.000 0.810 77 A HN 0.866 nan 8.150 nan 0.000 0.446 78 E N 0.481 120.923 120.200 0.403 0.000 2.209 78 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 78 E C 1.233 178.101 176.600 0.448 0.000 0.993 78 E CA 1.490 58.174 56.400 0.473 0.000 0.819 78 E CB -0.097 29.794 29.700 0.317 0.000 0.745 78 E HN 0.627 nan 8.360 nan 0.000 0.477 79 D N -0.580 120.007 120.400 0.312 0.000 2.369 79 D HA -0.053 4.587 4.640 -0.000 0.000 0.231 79 D C 1.742 178.182 176.300 0.234 0.000 0.967 79 D CA 0.421 54.575 54.000 0.258 0.000 0.905 79 D CB -0.183 40.713 40.800 0.160 0.000 1.044 79 D HN 0.185 nan 8.370 nan 0.000 0.487 80 E N 1.085 121.391 120.200 0.176 0.000 2.118 80 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 80 E C 1.809 178.435 176.600 0.044 0.000 0.992 80 E CA 1.024 57.488 56.400 0.107 0.000 0.804 80 E CB 0.060 29.808 29.700 0.079 0.000 0.741 80 E HN 0.121 nan 8.360 nan 0.000 0.458 81 A N -0.425 122.400 122.820 0.009 0.000 2.172 81 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 81 A C 1.081 178.334 177.584 -0.552 0.000 1.154 81 A CA 0.719 52.555 52.037 -0.335 0.000 0.701 81 A CB -0.248 18.356 19.000 -0.661 0.000 0.789 81 A HN 0.323 nan 8.150 nan 0.000 0.465 82 F N -1.218 118.726 119.950 -0.010 0.000 2.698 82 F HA 0.405 4.932 4.527 -0.000 0.000 0.304 82 F C 1.529 177.361 175.800 0.053 0.000 1.108 82 F CA 0.244 58.249 58.000 0.009 0.000 1.263 82 F CB 0.449 39.471 39.000 0.035 0.000 1.013 82 F HN 0.263 nan 8.300 nan 0.000 0.532 83 G N 1.025 109.914 108.800 0.148 0.000 2.147 83 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.244 83 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.244 83 G C -0.273 174.722 174.900 0.159 0.000 1.005 83 G CA -0.149 45.045 45.100 0.157 0.000 0.713 83 G HN 0.485 nan 8.290 nan 0.000 0.515 84 N N 0.385 119.181 118.700 0.161 0.000 2.621 84 N HA 0.488 5.228 4.740 -0.000 0.000 0.237 84 N C 0.398 175.976 175.510 0.113 0.000 0.997 84 N CA -0.472 52.655 53.050 0.128 0.000 0.918 84 N CB 1.098 39.663 38.487 0.129 0.000 1.122 84 N HN 0.370 nan 8.380 nan 0.000 0.510 85 E N 1.030 121.299 120.200 0.114 0.000 2.501 85 E HA -0.008 4.342 4.350 -0.000 0.000 0.200 85 E C 0.324 176.990 176.600 0.109 0.000 1.016 85 E CA 0.088 56.558 56.400 0.117 0.000 0.921 85 E CB 0.434 30.277 29.700 0.239 0.000 1.034 85 E HN 0.502 nan 8.360 nan 0.000 0.468 86 E N 0.836 121.085 120.200 0.083 0.000 2.077 86 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 86 E C 0.346 176.983 176.600 0.062 0.000 0.989 86 E CA 0.869 57.312 56.400 0.072 0.000 0.800 86 E CB 0.040 29.769 29.700 0.050 0.000 0.746 86 E HN 0.085 nan 8.360 nan 0.000 0.452 87 N N 0.546 119.273 118.700 0.045 0.000 2.421 87 N HA 0.277 5.017 4.740 -0.000 0.000 0.285 87 N C -1.051 174.463 175.510 0.006 0.000 1.027 87 N CA -0.302 52.768 53.050 0.034 0.000 0.918 87 N CB 2.218 40.727 38.487 0.036 0.000 1.152 87 N HN -0.149 nan 8.380 nan 0.000 0.485 88 V N 1.565 121.480 119.914 0.002 0.000 2.680 88 V HA 0.446 4.566 4.120 -0.000 0.000 0.309 88 V C 0.021 176.111 176.094 -0.006 0.000 1.052 88 V CA -0.708 61.569 62.300 -0.039 0.000 0.908 88 V CB 1.994 33.785 31.823 -0.054 0.000 1.001 88 V HN 0.747 nan 8.190 nan 0.000 0.431 89 E N 2.042 122.260 120.200 0.029 0.000 2.433 89 E HA 0.479 4.829 4.350 -0.000 0.000 0.273 89 E C -1.662 174.970 176.600 0.053 0.000 0.950 89 E CA -1.103 55.328 56.400 0.052 0.000 0.796 89 E CB 1.580 31.331 29.700 0.085 0.000 1.330 89 E HN 0.453 nan 8.360 nan 0.000 0.455 90 W N 0.511 121.854 121.300 0.072 0.000 2.218 90 W HA 0.362 5.022 4.660 -0.000 0.000 0.326 90 W C -0.603 175.790 176.519 -0.211 0.000 1.276 90 W CA -0.140 57.161 57.345 -0.074 0.000 1.210 90 W CB 0.603 29.897 29.460 -0.276 0.000 1.143 90 W HN 0.322 nan 8.180 nan 0.000 0.563 91 F N 2.480 122.303 119.950 -0.212 0.000 2.469 91 F HA 0.394 4.921 4.527 -0.000 0.000 0.332 91 F C -0.588 174.947 175.800 -0.441 0.000 1.103 91 F CA -1.291 56.541 58.000 -0.280 0.000 0.979 91 F CB 0.793 39.496 39.000 -0.495 0.000 1.137 91 F HN 0.111 nan 8.300 nan 0.000 0.463 92 Y N 0.516 120.862 120.300 0.075 0.000 2.429 92 Y HA 0.425 4.975 4.550 -0.000 0.000 0.342 92 Y C 0.139 176.036 175.900 -0.006 0.000 1.004 92 Y CA -0.992 57.123 58.100 0.024 0.000 1.075 92 Y CB 2.093 40.545 38.460 -0.013 0.000 1.214 92 Y HN 0.414 nan 8.280 nan 0.000 0.455 93 S N 3.865 119.639 115.700 0.124 0.000 2.452 93 S HA 0.629 5.099 4.470 -0.000 0.000 0.284 93 S C -0.751 173.855 174.600 0.011 0.000 1.171 93 S CA -0.378 57.862 58.200 0.066 0.000 1.064 93 S CB -0.338 62.892 63.200 0.050 0.000 0.967 93 S HN 0.526 nan 8.310 nan 0.000 0.484 94 I N 4.672 125.213 120.570 -0.048 0.000 2.509 94 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 94 I C -0.706 175.220 176.117 -0.318 0.000 1.020 94 I CA -0.993 60.160 61.300 -0.244 0.000 1.088 94 I CB 2.186 39.954 38.000 -0.387 0.000 1.267 94 I HN 0.254 nan 8.210 nan 0.000 0.430 95 V N 6.271 125.961 119.914 -0.374 0.000 2.394 95 V HA 0.414 4.534 4.120 -0.000 0.000 0.282 95 V C -0.577 175.261 176.094 -0.427 0.000 1.031 95 V CA -0.369 61.776 62.300 -0.259 0.000 0.881 95 V CB 1.230 32.977 31.823 -0.126 0.000 0.982 95 V HN 0.360 nan 8.190 nan 0.000 0.451 96 F N 2.434 122.359 119.950 -0.041 0.000 2.480 96 F HA 0.743 5.270 4.527 -0.000 0.000 0.329 96 F C 0.599 176.350 175.800 -0.081 0.000 1.091 96 F CA -0.734 57.222 58.000 -0.073 0.000 0.972 96 F CB 1.638 40.584 39.000 -0.088 0.000 1.150 96 F HN 0.521 nan 8.300 nan 0.000 0.467 97 A N 2.593 125.468 122.820 0.092 0.000 2.366 97 A HA 0.245 4.565 4.320 -0.000 0.000 0.272 97 A C 1.102 178.646 177.584 -0.066 0.000 1.135 97 A CA -0.477 51.565 52.037 0.008 0.000 0.804 97 A CB 0.566 19.568 19.000 0.003 0.000 1.064 97 A HN 0.835 nan 8.150 nan 0.000 0.499 98 Q N 1.968 121.665 119.800 -0.172 0.000 2.152 98 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 98 Q C 1.862 177.672 176.000 -0.316 0.000 0.985 98 Q CA 2.315 57.885 55.803 -0.387 0.000 0.863 98 Q CB -0.276 27.860 28.738 -1.004 0.000 0.904 98 Q HN 1.005 nan 8.270 nan 0.000 0.422 99 K N 0.102 120.412 120.400 -0.150 0.000 2.280 99 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 99 K C 0.831 177.415 176.600 -0.027 0.000 1.047 99 K CA 1.461 57.764 56.287 0.028 0.000 0.942 99 K CB 0.067 32.627 32.500 0.099 0.000 0.739 99 K HN -0.011 nan 8.250 nan 0.000 0.457 100 D N 0.725 121.070 120.400 -0.091 0.000 2.348 100 D HA 0.055 4.695 4.640 -0.000 0.000 0.211 100 D C 1.737 177.892 176.300 -0.241 0.000 0.998 100 D CA 0.571 54.510 54.000 -0.103 0.000 0.873 100 D CB 0.283 41.060 40.800 -0.039 0.000 0.925 100 D HN 0.274 nan 8.370 nan 0.000 0.524 101 L N -1.602 119.351 121.223 -0.449 0.000 2.362 101 L HA 0.153 4.493 4.340 -0.000 0.000 0.204 101 L C 0.125 176.483 176.870 -0.852 0.000 1.060 101 L CA 0.245 54.541 54.840 -0.908 0.000 0.827 101 L CB 0.184 41.329 42.059 -1.524 0.000 1.027 101 L HN -0.058 nan 8.230 nan 0.000 0.474 102 W N -0.133 121.151 121.300 -0.027 0.000 2.362 102 W HA 0.380 5.040 4.660 -0.000 0.000 0.316 102 W C -1.952 174.617 176.519 0.083 0.000 1.024 102 W CA -1.751 55.615 57.345 0.035 0.000 1.270 102 W CB 0.235 29.744 29.460 0.082 0.000 1.273 102 W HN -0.257 nan 8.180 nan 0.000 0.424 103 P HA -0.306 nan 4.420 nan 0.000 0.217 103 P C 1.570 178.978 177.300 0.179 0.000 1.151 103 P CA 1.906 65.102 63.100 0.160 0.000 0.849 103 P CB 0.309 32.079 31.700 0.117 0.000 0.787 104 E N -1.274 119.052 120.200 0.210 0.000 2.502 104 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 104 E C 0.075 176.784 176.600 0.182 0.000 1.062 104 E CA -0.190 56.304 56.400 0.156 0.000 0.867 104 E CB -0.973 28.790 29.700 0.104 0.000 0.888 104 E HN 0.259 nan 8.360 nan 0.000 0.510 105 Y N 2.394 122.788 120.300 0.157 0.000 2.717 105 Y HA -0.050 4.500 4.550 -0.000 0.000 0.330 105 Y C 0.735 176.717 175.900 0.136 0.000 1.217 105 Y CA 0.413 58.616 58.100 0.171 0.000 1.506 105 Y CB 0.632 39.227 38.460 0.225 0.000 1.268 105 Y HN -0.081 nan 8.280 nan 0.000 0.561 106 S N 3.502 119.152 115.700 -0.084 0.000 2.549 106 S HA 0.005 4.475 4.470 -0.000 0.000 0.279 106 S C 0.837 175.454 174.600 0.028 0.000 1.321 106 S CA -0.748 57.429 58.200 -0.039 0.000 1.054 106 S CB 0.366 63.488 63.200 -0.130 0.000 0.899 106 S HN 0.745 nan 8.310 nan 0.000 0.497 107 D N 3.492 123.889 120.400 -0.005 0.000 2.310 107 D HA -0.056 4.584 4.640 -0.000 0.000 0.212 107 D C 1.615 177.867 176.300 -0.081 0.000 0.965 107 D CA 1.025 55.030 54.000 0.008 0.000 0.879 107 D CB -0.247 40.549 40.800 -0.006 0.000 0.921 107 D HN 0.603 nan 8.370 nan 0.000 0.510 108 T N 0.173 114.568 114.554 -0.264 0.000 2.833 108 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 108 T C 0.719 175.108 174.700 -0.519 0.000 1.054 108 T CA 0.683 62.486 62.100 -0.494 0.000 1.135 108 T CB -0.096 68.262 68.868 -0.850 0.000 0.869 108 T HN 0.100 nan 8.240 nan 0.000 0.466 109 F N 0.516 120.495 119.950 0.049 0.000 2.942 109 F HA 0.610 5.137 4.527 -0.000 0.000 0.324 109 F C 1.350 177.288 175.800 0.230 0.000 1.265 109 F CA -1.547 56.525 58.000 0.121 0.000 1.255 109 F CB -0.573 38.486 39.000 0.097 0.000 1.048 109 F HN 0.015 nan 8.300 nan 0.000 0.512 110 A N -0.044 122.920 122.820 0.240 0.000 2.125 110 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 110 A C 1.818 179.502 177.584 0.166 0.000 1.156 110 A CA 1.555 53.709 52.037 0.196 0.000 0.671 110 A CB -0.663 18.400 19.000 0.105 0.000 0.794 110 A HN 0.585 nan 8.150 nan 0.000 0.459 111 N N -0.011 118.793 118.700 0.174 0.000 2.412 111 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 111 N C -0.737 174.847 175.510 0.124 0.000 1.101 111 N CA -0.155 52.970 53.050 0.124 0.000 0.881 111 N CB 0.131 38.683 38.487 0.108 0.000 0.969 111 N HN 0.329 nan 8.380 nan 0.000 0.459 112 D N 1.229 121.739 120.400 0.182 0.000 2.455 112 D HA 0.037 4.677 4.640 -0.000 0.000 0.241 112 D C 0.688 177.005 176.300 0.029 0.000 1.138 112 D CA 0.676 54.756 54.000 0.133 0.000 0.877 112 D CB 0.951 41.901 40.800 0.250 0.000 1.187 112 D HN 0.176 nan 8.370 nan 0.000 0.451 113 T N -1.099 113.475 114.554 0.033 0.000 2.831 113 T HA 0.744 5.094 4.350 -0.000 0.000 0.287 113 T C -0.642 174.096 174.700 0.063 0.000 1.070 113 T CA -1.053 61.066 62.100 0.032 0.000 1.010 113 T CB 1.261 70.151 68.868 0.038 0.000 1.264 113 T HN 0.282 nan 8.240 nan 0.000 0.532 114 L N 0.075 121.367 121.223 0.114 0.000 2.470 114 L HA 0.674 5.014 4.340 -0.000 0.000 0.268 114 L C -1.126 175.871 176.870 0.212 0.000 0.964 114 L CA -0.489 54.452 54.840 0.169 0.000 0.839 114 L CB 1.985 44.169 42.059 0.208 0.000 1.276 114 L HN 0.968 nan 8.230 nan 0.000 0.403 115 E N 2.881 123.181 120.200 0.167 0.000 2.199 115 E HA 0.622 4.972 4.350 -0.000 0.000 0.269 115 E C -1.474 175.228 176.600 0.171 0.000 0.899 115 E CA -0.321 56.161 56.400 0.138 0.000 0.772 115 E CB 2.103 31.850 29.700 0.078 0.000 1.155 115 E HN 0.615 nan 8.360 nan 0.000 0.408 116 T N 2.357 117.017 114.554 0.176 0.000 2.802 116 T HA 0.262 4.612 4.350 -0.000 0.000 0.311 116 T C -1.633 173.150 174.700 0.138 0.000 1.405 116 T CA -0.662 61.540 62.100 0.169 0.000 1.016 116 T CB 1.373 70.360 68.868 0.198 0.000 1.352 116 T HN 0.480 nan 8.240 nan 0.000 0.498 117 E N 1.577 121.859 120.200 0.137 0.000 2.204 117 E HA 0.666 5.015 4.350 -0.000 0.000 0.276 117 E C -0.768 175.911 176.600 0.132 0.000 0.974 117 E CA -0.675 55.816 56.400 0.152 0.000 0.815 117 E CB 1.867 31.690 29.700 0.206 0.000 1.119 117 E HN 0.421 nan 8.360 nan 0.000 0.393 118 I N 3.514 124.149 120.570 0.107 0.000 2.607 118 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 118 I C -2.411 173.666 176.117 -0.068 0.000 1.129 118 I CA -2.494 58.807 61.300 0.001 0.000 1.042 118 I CB 2.496 40.489 38.000 -0.011 0.000 1.242 118 I HN 0.288 nan 8.210 nan 0.000 0.421 119 P HA 0.049 nan 4.420 nan 0.000 0.272 119 P C 0.372 177.681 177.300 0.014 0.000 1.223 119 P CA 0.020 62.766 63.100 -0.591 0.000 0.784 119 P CB 1.192 32.451 31.700 -0.735 0.000 0.923 120 E N 2.629 122.928 120.200 0.165 0.000 2.114 120 E HA -0.270 4.079 4.350 -0.000 0.000 0.199 120 E C 1.970 178.691 176.600 0.200 0.000 1.008 120 E CA 1.576 58.199 56.400 0.372 0.000 0.810 120 E CB -0.112 29.882 29.700 0.490 0.000 0.739 120 E HN 0.422 nan 8.360 nan 0.000 0.456 121 R N -0.762 119.783 120.500 0.074 0.000 2.170 121 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 121 R C 1.341 177.555 176.300 -0.143 0.000 1.145 121 R CA 1.819 57.882 56.100 -0.061 0.000 0.984 121 R CB -0.659 29.527 30.300 -0.190 0.000 0.869 121 R HN 0.295 nan 8.270 nan 0.000 0.455 122 Y N 0.989 121.280 120.300 -0.016 0.000 2.466 122 Y HA 0.309 4.859 4.550 -0.000 0.000 0.272 122 Y C 0.600 176.463 175.900 -0.062 0.000 1.169 122 Y CA -0.225 57.851 58.100 -0.040 0.000 1.285 122 Y CB 0.478 38.901 38.460 -0.061 0.000 1.078 122 Y HN -0.072 nan 8.280 nan 0.000 0.523 123 L N 1.644 122.900 121.223 0.055 0.000 2.325 123 L HA 0.410 4.750 4.340 -0.000 0.000 0.279 123 L C -0.238 176.602 176.870 -0.050 0.000 1.054 123 L CA -0.653 54.104 54.840 -0.139 0.000 0.804 123 L CB 1.555 43.324 42.059 -0.484 0.000 1.200 123 L HN 0.133 nan 8.230 nan 0.000 0.436 124 E N 1.457 121.563 120.200 -0.157 0.000 2.343 124 E HA 0.355 4.705 4.350 -0.000 0.000 0.278 124 E C -1.388 175.160 176.600 -0.088 0.000 0.910 124 E CA -1.267 55.145 56.400 0.019 0.000 0.757 124 E CB 1.830 31.543 29.700 0.021 0.000 1.218 124 E HN 0.473 nan 8.360 nan 0.000 0.435 125 K N 1.546 121.999 120.400 0.089 0.000 2.511 125 K HA 0.307 4.626 4.320 -0.000 0.000 0.280 125 K C -0.110 176.470 176.600 -0.033 0.000 1.008 125 K CA 0.255 56.565 56.287 0.038 0.000 1.050 125 K CB 0.664 33.241 32.500 0.129 0.000 0.889 125 K HN 0.599 nan 8.250 nan 0.000 0.484 126 A N 0.000 122.776 122.820 -0.074 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 126 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486