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 2dd4_1_A 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 0.000 175.884 176.094 -0.349 0.000 1.182 9 V CA 0.000 62.177 62.300 -0.206 0.000 1.235 9 V CB 0.000 31.664 31.823 -0.265 0.000 1.184 10 W N 2.429 123.731 121.300 0.004 0.000 2.429 10 W HA 0.690 5.350 4.660 -0.000 0.000 0.314 10 W C -0.278 176.250 176.519 0.015 0.000 1.062 10 W CA -0.343 57.006 57.345 0.007 0.000 1.211 10 W CB 0.645 30.108 29.460 0.005 0.000 1.305 10 W HN -0.013 nan 8.180 nan 0.000 0.476 11 D N 3.280 123.805 120.400 0.207 0.000 2.338 11 D HA 0.096 4.736 4.640 -0.000 0.000 0.255 11 D C 0.722 177.136 176.300 0.190 0.000 1.237 11 D CA 0.122 54.216 54.000 0.156 0.000 0.883 11 D CB 0.796 41.665 40.800 0.115 0.000 1.087 11 D HN 0.459 nan 8.370 nan 0.000 0.485 12 R N 2.019 122.611 120.500 0.153 0.000 2.427 12 R HA 0.063 4.403 4.340 -0.000 0.000 0.262 12 R C 1.125 177.492 176.300 0.111 0.000 0.943 12 R CA 0.175 56.352 56.100 0.128 0.000 1.081 12 R CB 0.333 30.689 30.300 0.093 0.000 1.166 12 R HN 0.420 nan 8.270 nan 0.000 0.534 13 T N -4.170 110.457 114.554 0.123 0.000 2.959 13 T HA -0.023 4.327 4.350 -0.000 0.000 0.254 13 T C 1.526 176.284 174.700 0.097 0.000 1.003 13 T CA -0.036 62.117 62.100 0.089 0.000 0.950 13 T CB -0.085 68.820 68.868 0.061 0.000 1.090 13 T HN 0.211 nan 8.240 nan 0.000 0.503 14 H N 1.640 120.754 119.070 0.073 0.000 2.265 14 H HA -0.214 4.341 4.556 -0.000 0.000 0.293 14 H C 2.212 177.587 175.328 0.079 0.000 1.089 14 H CA 2.659 58.751 56.048 0.074 0.000 1.244 14 H CB -0.704 29.117 29.762 0.098 0.000 1.355 14 H HN 0.550 nan 8.280 nan 0.000 0.485 15 H N -0.202 118.799 119.070 -0.116 0.000 2.290 15 H HA -0.068 4.488 4.556 -0.000 0.000 0.298 15 H C 2.274 177.494 175.328 -0.180 0.000 1.087 15 H CA 2.241 58.188 56.048 -0.169 0.000 1.291 15 H CB -0.766 28.997 29.762 0.002 0.000 1.369 15 H HN 0.480 nan 8.280 nan 0.000 0.492 16 A N 0.922 123.673 122.820 -0.116 0.000 1.883 16 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 16 A C 2.290 179.755 177.584 -0.199 0.000 1.186 16 A CA 1.972 53.914 52.037 -0.159 0.000 0.624 16 A CB -0.482 18.491 19.000 -0.045 0.000 0.822 16 A HN 0.519 nan 8.150 nan 0.000 0.444 17 K N -1.175 119.127 120.400 -0.162 0.000 2.103 17 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 17 K C 2.138 178.611 176.600 -0.213 0.000 1.048 17 K CA 1.742 57.940 56.287 -0.149 0.000 0.930 17 K CB -0.257 32.184 32.500 -0.097 0.000 0.716 17 K HN 0.705 nan 8.250 nan 0.000 0.444 18 M N -0.362 119.039 119.600 -0.332 0.000 2.287 18 M HA -0.007 4.472 4.480 -0.000 0.000 0.266 18 M C 1.814 177.881 176.300 -0.389 0.000 1.079 18 M CA 1.460 56.540 55.300 -0.368 0.000 1.146 18 M CB 0.196 32.496 32.600 -0.499 0.000 1.374 18 M HN 0.070 nan 8.290 nan 0.000 0.435 19 A N -0.284 122.251 122.820 -0.475 0.000 2.169 19 A HA 0.200 4.520 4.320 -0.000 0.000 0.210 19 A C 0.868 178.279 177.584 -0.289 0.000 1.168 19 A CA 0.147 51.917 52.037 -0.445 0.000 0.813 19 A CB -0.523 18.097 19.000 -0.633 0.000 0.861 19 A HN 0.428 nan 8.150 nan 0.000 0.481 20 T N 0.683 115.095 114.554 -0.236 0.000 2.908 20 T HA 0.372 4.722 4.350 -0.000 0.000 0.301 20 T C 1.436 176.058 174.700 -0.130 0.000 1.019 20 T CA 1.302 63.308 62.100 -0.156 0.000 1.152 20 T CB 0.438 69.233 68.868 -0.121 0.000 0.966 20 T HN 1.344 nan 8.240 nan 0.000 0.540 21 G N 2.668 111.405 108.800 -0.104 0.000 2.189 21 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.267 21 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.267 21 G C 0.694 175.538 174.900 -0.093 0.000 0.975 21 G CA 0.337 45.386 45.100 -0.085 0.000 0.644 21 G HN 0.639 nan 8.290 nan 0.000 0.537 22 I N -0.444 120.052 120.570 -0.124 0.000 3.873 22 I HA 0.440 4.610 4.170 -0.000 0.000 0.284 22 I C 1.558 177.592 176.117 -0.138 0.000 1.186 22 I CA 1.658 62.879 61.300 -0.131 0.000 1.362 22 I CB -0.697 37.203 38.000 -0.168 0.000 1.432 22 I HN 1.401 nan 8.210 nan 0.000 0.454 23 G N 1.990 110.688 108.800 -0.170 0.000 2.663 23 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 23 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 23 G C -1.300 173.478 174.900 -0.202 0.000 1.288 23 G CA -0.463 44.544 45.100 -0.155 0.000 0.836 23 G HN 0.233 nan 8.290 nan 0.000 0.584 24 D N 0.132 120.443 120.400 -0.148 0.000 2.505 24 D HA 0.631 5.271 4.640 -0.000 0.000 0.249 24 D C -0.802 175.418 176.300 -0.134 0.000 1.082 24 D CA -1.678 52.251 54.000 -0.118 0.000 0.839 24 D CB 1.981 42.795 40.800 0.024 0.000 1.317 24 D HN 0.204 nan 8.370 nan 0.000 0.497 25 P HA 0.037 nan 4.420 nan 0.000 0.253 25 P C 0.667 177.923 177.300 -0.073 0.000 1.260 25 P CA 0.198 63.265 63.100 -0.056 0.000 0.800 25 P CB 0.750 32.276 31.700 -0.290 0.000 1.162 26 Q N 0.419 120.139 119.800 -0.134 0.000 2.173 26 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 26 Q C 2.339 178.232 176.000 -0.179 0.000 0.989 26 Q CA 2.302 58.036 55.803 -0.116 0.000 0.872 26 Q CB -1.535 27.137 28.738 -0.109 0.000 0.909 26 Q HN 0.538 nan 8.270 nan 0.000 0.420 27 C N -1.360 117.732 119.300 -0.347 0.000 2.430 27 C HA -0.001 4.459 4.460 -0.000 0.000 0.288 27 C C 1.600 176.290 174.990 -0.501 0.000 1.448 27 C CA -0.224 58.506 59.018 -0.479 0.000 1.784 27 C CB -1.398 25.934 27.740 -0.680 0.000 1.776 27 C HN 0.266 nan 8.230 nan 0.000 0.547 28 F N 0.931 120.834 119.950 -0.079 0.000 2.695 28 F HA 0.332 4.859 4.527 -0.000 0.000 0.303 28 F C 1.293 177.030 175.800 -0.104 0.000 1.091 28 F CA -0.612 57.345 58.000 -0.072 0.000 1.300 28 F CB -0.402 38.559 39.000 -0.065 0.000 1.071 28 F HN 0.109 nan 8.300 nan 0.000 0.578 29 K N 0.710 121.119 120.400 0.014 0.000 2.511 29 K HA 0.239 4.559 4.320 -0.000 0.000 0.280 29 K C 1.368 177.952 176.600 -0.026 0.000 1.008 29 K CA 1.167 57.433 56.287 -0.034 0.000 1.050 29 K CB 0.036 32.524 32.500 -0.020 0.000 0.889 29 K HN 0.448 nan 8.250 nan 0.000 0.484 30 G N 3.830 112.595 108.800 -0.058 0.000 2.205 30 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 30 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 30 G C 0.728 175.630 174.900 0.004 0.000 0.980 30 G CA 0.566 45.668 45.100 0.004 0.000 0.632 30 G HN 0.660 nan 8.290 nan 0.000 0.533 31 M N 0.338 119.928 119.600 -0.017 0.000 2.506 31 M HA 0.301 4.781 4.480 -0.000 0.000 0.260 31 M C 2.631 178.924 176.300 -0.010 0.000 1.104 31 M CA 1.353 56.663 55.300 0.017 0.000 1.112 31 M CB 0.104 32.751 32.600 0.077 0.000 1.401 31 M HN 0.453 nan 8.290 nan 0.000 0.473 32 A N 0.371 123.128 122.820 -0.106 0.000 2.132 32 A HA 0.442 4.762 4.320 -0.000 0.000 0.213 32 A C 1.429 179.075 177.584 0.104 0.000 1.154 32 A CA 0.871 52.856 52.037 -0.085 0.000 0.753 32 A CB -0.540 18.206 19.000 -0.424 0.000 0.826 32 A HN 0.542 nan 8.150 nan 0.000 0.469 33 G N -0.298 108.589 108.800 0.145 0.000 2.525 33 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.248 33 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.248 33 G C -0.195 174.928 174.900 0.372 0.000 1.238 33 G CA -0.017 45.207 45.100 0.208 0.000 0.926 33 G HN 0.411 nan 8.290 nan 0.000 0.574 34 K N 1.524 122.070 120.400 0.242 0.000 2.298 34 K HA 0.493 4.813 4.320 -0.000 0.000 0.280 34 K C 1.074 177.764 176.600 0.149 0.000 1.032 34 K CA 0.514 56.906 56.287 0.175 0.000 0.958 34 K CB 0.784 33.322 32.500 0.064 0.000 0.978 34 K HN 1.083 nan 8.250 nan 0.000 0.472 35 S N 2.249 117.881 115.700 -0.112 0.000 2.549 35 S HA 0.103 4.573 4.470 -0.000 0.000 0.279 35 S C 1.036 175.557 174.600 -0.131 0.000 1.321 35 S CA -0.341 57.674 58.200 -0.307 0.000 1.054 35 S CB 1.388 64.073 63.200 -0.858 0.000 0.899 35 S HN 0.648 nan 8.310 nan 0.000 0.497 36 K N 1.179 121.522 120.400 -0.096 0.000 2.296 36 K HA 0.126 4.446 4.320 -0.000 0.000 0.200 36 K C -0.726 175.416 176.600 -0.763 0.000 1.048 36 K CA 0.652 56.670 56.287 -0.448 0.000 0.966 36 K CB 0.028 32.163 32.500 -0.608 0.000 0.754 36 K HN 0.670 nan 8.250 nan 0.000 0.466 37 F N -0.595 119.347 119.950 -0.014 0.000 2.631 37 F HA 0.393 4.920 4.527 -0.000 0.000 0.328 37 F C -0.467 175.331 175.800 -0.004 0.000 1.067 37 F CA -1.134 56.801 58.000 -0.108 0.000 0.969 37 F CB 1.623 40.386 39.000 -0.395 0.000 1.332 37 F HN -0.187 nan 8.300 nan 0.000 0.490 38 N N -1.319 117.480 118.700 0.164 0.000 2.455 38 N HA 0.562 5.302 4.740 -0.000 0.000 0.278 38 N C -1.657 173.890 175.510 0.061 0.000 1.291 38 N CA -0.831 52.267 53.050 0.079 0.000 0.780 38 N CB 1.810 40.300 38.487 0.004 0.000 1.520 38 N HN 0.220 nan 8.380 nan 0.000 0.486 39 V N 1.030 120.965 119.914 0.033 0.000 2.644 39 V HA 0.213 4.333 4.120 -0.000 0.000 0.305 39 V C 1.492 177.583 176.094 -0.006 0.000 1.053 39 V CA 1.959 64.268 62.300 0.015 0.000 1.186 39 V CB -0.005 31.820 31.823 0.004 0.000 0.895 39 V HN 1.042 nan 8.190 nan 0.000 0.490 40 G N 3.686 112.470 108.800 -0.026 0.000 2.254 40 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.225 40 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.225 40 G C -0.037 174.832 174.900 -0.052 0.000 1.003 40 G CA 0.004 45.082 45.100 -0.037 0.000 0.622 40 G HN 0.671 nan 8.290 nan 0.000 0.507 41 D N 1.374 121.743 120.400 -0.053 0.000 2.414 41 D HA 0.410 5.050 4.640 -0.000 0.000 0.242 41 D C 0.797 177.010 176.300 -0.145 0.000 1.129 41 D CA 0.153 54.111 54.000 -0.070 0.000 0.885 41 D CB 0.493 41.277 40.800 -0.028 0.000 1.198 41 D HN 0.148 nan 8.370 nan 0.000 0.437 42 R N 1.325 121.745 120.500 -0.133 0.000 2.221 42 R HA 0.359 4.698 4.340 -0.000 0.000 0.327 42 R C -0.405 175.764 176.300 -0.219 0.000 1.033 42 R CA -0.605 55.398 56.100 -0.162 0.000 0.887 42 R CB 0.788 31.025 30.300 -0.105 0.000 1.057 42 R HN 0.286 nan 8.270 nan 0.000 0.455 43 V N 0.294 120.033 119.914 -0.292 0.000 2.823 43 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 43 V C -0.154 175.811 176.094 -0.215 0.000 1.072 43 V CA -1.288 60.800 62.300 -0.353 0.000 0.937 43 V CB 2.525 33.975 31.823 -0.622 0.000 1.013 43 V HN 0.715 nan 8.190 nan 0.000 0.430 44 R N 3.018 123.422 120.500 -0.160 0.000 2.532 44 R HA 0.658 4.998 4.340 -0.000 0.000 0.295 44 R C -0.996 175.275 176.300 -0.049 0.000 0.968 44 R CA -0.908 55.154 56.100 -0.062 0.000 0.916 44 R CB 1.565 31.838 30.300 -0.046 0.000 1.124 44 R HN 0.775 nan 8.270 nan 0.000 0.463 45 I N 4.314 124.889 120.570 0.009 0.000 2.337 45 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 45 I C 0.325 176.458 176.117 0.027 0.000 1.046 45 I CA -0.209 61.104 61.300 0.022 0.000 1.324 45 I CB 0.823 38.824 38.000 0.002 0.000 1.409 45 I HN 0.571 nan 8.210 nan 0.000 0.494 46 K N 3.978 124.416 120.400 0.064 0.000 2.382 46 K HA 0.011 4.331 4.320 -0.000 0.000 0.275 46 K C 0.059 176.714 176.600 0.092 0.000 1.009 46 K CA -0.217 56.100 56.287 0.049 0.000 0.970 46 K CB 0.688 33.198 32.500 0.017 0.000 0.934 46 K HN 0.369 nan 8.250 nan 0.000 0.479 47 D N 4.255 124.679 120.400 0.040 0.000 2.741 47 D HA 0.101 4.741 4.640 -0.000 0.000 0.233 47 D C -0.326 175.998 176.300 0.040 0.000 1.160 47 D CA -0.208 53.817 54.000 0.041 0.000 1.003 47 D CB -0.294 40.508 40.800 0.003 0.000 1.064 47 D HN 0.299 nan 8.370 nan 0.000 0.503 48 L N 1.791 123.059 121.223 0.074 0.000 2.467 48 L HA 0.278 4.618 4.340 -0.000 0.000 0.270 48 L C -1.497 175.391 176.870 0.030 0.000 1.205 48 L CA -1.721 53.120 54.840 0.002 0.000 0.828 48 L CB -0.088 41.889 42.059 -0.137 0.000 1.101 48 L HN 0.151 nan 8.230 nan 0.000 0.479 49 P HA -0.046 nan 4.420 nan 0.000 0.265 49 P C -0.548 176.758 177.300 0.009 0.000 1.187 49 P CA 0.141 63.229 63.100 -0.020 0.000 0.766 49 P CB 0.369 32.039 31.700 -0.051 0.000 0.820 50 D N 1.899 122.298 120.400 -0.001 0.000 2.501 50 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 50 D C 0.207 176.510 176.300 0.005 0.000 1.202 50 D CA -0.342 53.674 54.000 0.026 0.000 0.829 50 D CB -0.575 40.236 40.800 0.020 0.000 1.023 50 D HN 0.084 nan 8.370 nan 0.000 0.499 51 L N 0.852 122.018 121.223 -0.096 0.000 2.578 51 L HA 0.062 4.402 4.340 -0.000 0.000 0.279 51 L C 0.758 177.552 176.870 -0.127 0.000 1.227 51 L CA 1.051 55.727 54.840 -0.275 0.000 0.900 51 L CB -0.663 41.057 42.059 -0.565 0.000 1.144 51 L HN 0.297 nan 8.230 nan 0.000 0.496 52 F N 1.069 121.105 119.950 0.144 0.000 2.568 52 F HA -0.404 4.123 4.527 -0.000 0.000 0.650 52 F C 0.075 176.117 175.800 0.403 0.000 0.492 52 F CA 1.517 59.660 58.000 0.238 0.000 0.801 52 F CB -1.197 37.928 39.000 0.208 0.000 1.661 52 F HN 0.553 nan 8.300 nan 0.000 0.261 53 Y N -0.203 120.319 120.300 0.370 0.000 2.573 53 Y HA 0.533 5.083 4.550 -0.000 0.000 0.328 53 Y C -0.508 175.525 175.900 0.222 0.000 1.170 53 Y CA -0.290 57.988 58.100 0.295 0.000 1.078 53 Y CB 2.049 40.750 38.460 0.403 0.000 1.341 53 Y HN 0.054 nan 8.280 nan 0.000 0.459 54 T N 4.076 118.324 114.554 -0.510 0.000 2.907 54 T HA 0.436 4.786 4.350 -0.000 0.000 0.344 54 T C -1.001 173.372 174.700 -0.545 0.000 1.675 54 T CA -0.651 61.235 62.100 -0.357 0.000 1.076 54 T CB 1.100 69.907 68.868 -0.102 0.000 1.483 54 T HN 0.768 nan 8.240 nan 0.000 0.487 55 R N 1.429 121.717 120.500 -0.352 0.000 2.596 55 R HA 0.237 4.577 4.340 -0.000 0.000 0.369 55 R C -0.336 175.809 176.300 -0.259 0.000 1.042 55 R CA -0.226 55.720 56.100 -0.257 0.000 1.120 55 R CB 0.914 31.152 30.300 -0.103 0.000 1.353 55 R HN 0.468 nan 8.270 nan 0.000 0.564 56 T N 2.244 116.560 114.554 -0.396 0.000 3.029 56 T HA 0.275 4.625 4.350 -0.000 0.000 0.346 56 T C -0.010 174.431 174.700 -0.432 0.000 1.211 56 T CA -0.592 61.182 62.100 -0.544 0.000 1.009 56 T CB 0.504 68.695 68.868 -1.127 0.000 1.084 56 T HN -0.069 nan 8.240 nan 0.000 0.536 57 M N 1.932 121.278 119.600 -0.423 0.000 2.240 57 M HA 0.012 4.492 4.480 -0.000 0.000 0.346 57 M C 1.976 178.024 176.300 -0.419 0.000 1.236 57 M CA 0.610 55.649 55.300 -0.435 0.000 0.986 57 M CB -0.283 31.890 32.600 -0.712 0.000 1.786 57 M HN 0.396 nan 8.290 nan 0.000 0.457 58 T N 1.769 116.196 114.554 -0.212 0.000 2.759 58 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 58 T C 1.356 175.988 174.700 -0.113 0.000 1.042 58 T CA 2.085 64.113 62.100 -0.119 0.000 1.140 58 T CB -0.580 68.281 68.868 -0.012 0.000 0.864 58 T HN 0.767 nan 8.240 nan 0.000 0.455 59 Y N 2.166 122.416 120.300 -0.083 0.000 2.569 59 Y HA -0.019 4.531 4.550 -0.000 0.000 0.293 59 Y C 2.270 177.950 175.900 -0.366 0.000 1.144 59 Y CA 1.022 59.033 58.100 -0.149 0.000 1.321 59 Y CB -1.417 37.062 38.460 0.032 0.000 0.982 59 Y HN 0.248 nan 8.280 nan 0.000 0.558 60 T N -2.653 111.570 114.554 -0.551 0.000 3.044 60 T HA 0.206 4.556 4.350 -0.000 0.000 0.250 60 T C 0.725 175.194 174.700 -0.386 0.000 1.081 60 T CA -0.501 61.224 62.100 -0.625 0.000 1.040 60 T CB -0.143 68.272 68.868 -0.755 0.000 0.962 60 T HN 0.014 nan 8.240 nan 0.000 0.506 61 R N 1.751 122.095 120.500 -0.260 0.000 2.502 61 R HA 0.372 4.712 4.340 -0.000 0.000 0.292 61 R C 1.681 177.912 176.300 -0.115 0.000 0.998 61 R CA 0.637 56.650 56.100 -0.145 0.000 1.056 61 R CB -0.936 29.308 30.300 -0.095 0.000 0.939 61 R HN 0.588 nan 8.270 nan 0.000 0.411 62 G N 0.568 109.325 108.800 -0.072 0.000 2.184 62 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 62 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 62 G C 0.294 175.160 174.900 -0.057 0.000 0.975 62 G CA 0.370 45.438 45.100 -0.054 0.000 0.642 62 G HN 0.912 nan 8.290 nan 0.000 0.536 63 A N -0.307 122.462 122.820 -0.084 0.000 2.302 63 A HA 0.795 5.115 4.320 -0.000 0.000 0.285 63 A C 0.426 178.084 177.584 0.123 0.000 1.105 63 A CA 0.770 52.778 52.037 -0.050 0.000 0.816 63 A CB 0.859 19.710 19.000 -0.248 0.000 1.067 63 A HN 0.663 nan 8.150 nan 0.000 0.489 64 T N 0.700 115.340 114.554 0.143 0.000 2.824 64 T HA 0.679 5.029 4.350 -0.000 0.000 0.280 64 T C 0.372 175.117 174.700 0.075 0.000 0.995 64 T CA 0.249 62.403 62.100 0.089 0.000 1.009 64 T CB 1.630 70.495 68.868 -0.004 0.000 0.955 64 T HN 1.147 nan 8.240 nan 0.000 0.452 65 G N 0.976 109.649 108.800 -0.212 0.000 2.866 65 G HA2 0.651 4.611 3.960 -0.000 0.000 0.289 65 G HA3 0.651 4.611 3.960 -0.000 0.000 0.289 65 G C -1.214 173.430 174.900 -0.427 0.000 1.396 65 G CA -0.635 44.115 45.100 -0.582 0.000 0.848 65 G HN 0.599 nan 8.290 nan 0.000 0.515 66 T N 0.965 115.270 114.554 -0.414 0.000 2.779 66 T HA 0.454 4.804 4.350 -0.000 0.000 0.280 66 T C 0.195 174.744 174.700 -0.253 0.000 0.987 66 T CA -0.115 61.824 62.100 -0.268 0.000 0.966 66 T CB 1.159 69.922 68.868 -0.175 0.000 0.933 66 T HN 0.339 nan 8.240 nan 0.000 0.442 67 I N 3.703 124.152 120.570 -0.202 0.000 2.471 67 I HA 0.087 4.257 4.170 -0.000 0.000 0.286 67 I C 1.377 177.459 176.117 -0.058 0.000 1.079 67 I CA -0.038 61.191 61.300 -0.120 0.000 1.398 67 I CB 1.016 38.963 38.000 -0.089 0.000 1.403 67 I HN 0.528 nan 8.210 nan 0.000 0.530 68 V N 3.047 122.943 119.914 -0.030 0.000 3.528 68 V HA 0.423 4.543 4.120 -0.000 0.000 0.294 68 V C 0.442 176.545 176.094 0.016 0.000 1.404 68 V CA -0.094 62.198 62.300 -0.013 0.000 1.065 68 V CB -0.107 31.705 31.823 -0.020 0.000 0.904 68 V HN 0.890 nan 8.190 nan 0.000 0.435 69 R N -0.107 120.417 120.500 0.041 0.000 2.858 69 R HA 0.443 4.783 4.340 -0.000 0.000 0.252 69 R C -2.442 173.887 176.300 0.048 0.000 1.063 69 R CA -0.746 55.379 56.100 0.042 0.000 0.955 69 R CB 1.518 31.843 30.300 0.040 0.000 1.259 69 R HN 0.204 nan 8.270 nan 0.000 0.477 70 L N 5.178 126.400 121.223 -0.002 0.000 2.270 70 L HA 0.209 4.549 4.340 -0.000 0.000 0.286 70 L C 1.423 178.318 176.870 0.040 0.000 1.059 70 L CA 0.033 54.821 54.840 -0.087 0.000 0.839 70 L CB 1.513 43.402 42.059 -0.282 0.000 1.221 70 L HN 0.655 nan 8.230 nan 0.000 0.431 71 V N 2.421 122.313 119.914 -0.037 0.000 2.453 71 V HA 0.051 4.171 4.120 -0.000 0.000 0.247 71 V C 0.258 176.397 176.094 0.075 0.000 1.048 71 V CA 1.139 63.417 62.300 -0.038 0.000 1.049 71 V CB -1.110 30.601 31.823 -0.186 0.000 0.672 71 V HN 0.720 nan 8.190 nan 0.000 0.457 72 Y N -2.337 118.084 120.300 0.201 0.000 3.035 72 Y HA 0.699 5.249 4.550 -0.000 0.000 0.388 72 Y C -1.044 174.774 175.900 -0.136 0.000 1.268 72 Y CA -2.074 56.048 58.100 0.037 0.000 1.128 72 Y CB 0.186 38.619 38.460 -0.044 0.000 1.820 72 Y HN 0.086 nan 8.280 nan 0.000 0.432 73 E N 0.746 120.929 120.200 -0.028 0.000 2.227 73 E HA 0.714 5.064 4.350 -0.000 0.000 0.268 73 E C -1.278 175.363 176.600 0.068 0.000 0.907 73 E CA -1.027 55.239 56.400 -0.224 0.000 0.786 73 E CB 2.185 31.530 29.700 -0.591 0.000 1.191 73 E HN 0.737 nan 8.360 nan 0.000 0.411 74 S N 1.962 117.688 115.700 0.044 0.000 2.614 74 S HA 0.309 4.779 4.470 -0.000 0.000 0.280 74 S C -2.954 171.588 174.600 -0.098 0.000 1.111 74 S CA -1.238 56.828 58.200 -0.223 0.000 0.847 74 S CB 1.308 64.320 63.200 -0.315 0.000 1.079 74 S HN 0.239 nan 8.310 nan 0.000 0.452 75 P HA 0.354 nan 4.420 nan 0.000 0.271 75 P C -0.362 177.031 177.300 0.156 0.000 1.218 75 P CA -0.120 62.907 63.100 -0.122 0.000 0.780 75 P CB 0.321 31.879 31.700 -0.237 0.000 0.901 76 A N 2.670 125.624 122.820 0.223 0.000 2.466 76 A HA 0.323 4.643 4.320 -0.000 0.000 0.238 76 A C 1.758 179.526 177.584 0.306 0.000 1.074 76 A CA 0.387 52.614 52.037 0.316 0.000 0.774 76 A CB -0.446 18.666 19.000 0.187 0.000 1.015 76 A HN 0.599 nan 8.150 nan 0.000 0.498 77 A N 1.035 124.079 122.820 0.373 0.000 1.972 77 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 77 A C 1.666 179.518 177.584 0.447 0.000 1.169 77 A CA 1.982 54.240 52.037 0.367 0.000 0.635 77 A CB -0.536 18.694 19.000 0.384 0.000 0.810 77 A HN 0.870 nan 8.150 nan 0.000 0.446 78 E N 0.453 120.901 120.200 0.414 0.000 2.209 78 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 78 E C 1.213 178.074 176.600 0.435 0.000 0.993 78 E CA 1.502 58.188 56.400 0.476 0.000 0.819 78 E CB -0.082 29.809 29.700 0.319 0.000 0.745 78 E HN 0.626 nan 8.360 nan 0.000 0.477 79 D N -0.655 119.926 120.400 0.302 0.000 2.338 79 D HA -0.043 4.597 4.640 -0.000 0.000 0.224 79 D C 1.715 178.146 176.300 0.217 0.000 0.967 79 D CA 0.372 54.517 54.000 0.242 0.000 0.896 79 D CB -0.170 40.719 40.800 0.148 0.000 1.028 79 D HN 0.165 nan 8.370 nan 0.000 0.493 80 E N 1.042 121.340 120.200 0.162 0.000 2.085 80 E HA -0.143 4.206 4.350 -0.000 0.000 0.194 80 E C 1.780 178.401 176.600 0.034 0.000 0.994 80 E CA 0.990 57.445 56.400 0.091 0.000 0.801 80 E CB 0.056 29.794 29.700 0.063 0.000 0.743 80 E HN 0.116 nan 8.360 nan 0.000 0.453 81 A N -0.525 122.293 122.820 -0.003 0.000 2.216 81 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 81 A C 0.989 178.247 177.584 -0.542 0.000 1.160 81 A CA 0.680 52.520 52.037 -0.329 0.000 0.725 81 A CB -0.231 18.372 19.000 -0.661 0.000 0.784 81 A HN 0.305 nan 8.150 nan 0.000 0.472 82 F N -1.323 118.611 119.950 -0.027 0.000 2.735 82 F HA 0.396 4.923 4.527 -0.000 0.000 0.308 82 F C 1.523 177.350 175.800 0.045 0.000 1.112 82 F CA 0.197 58.196 58.000 -0.002 0.000 1.235 82 F CB 0.477 39.491 39.000 0.023 0.000 1.027 82 F HN 0.260 nan 8.300 nan 0.000 0.528 83 G N 1.047 109.932 108.800 0.142 0.000 2.160 83 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.251 83 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.251 83 G C -0.210 174.774 174.900 0.140 0.000 1.008 83 G CA -0.098 45.092 45.100 0.148 0.000 0.724 83 G HN 0.494 nan 8.290 nan 0.000 0.514 84 N N 0.309 119.095 118.700 0.143 0.000 2.558 84 N HA 0.478 5.218 4.740 -0.000 0.000 0.242 84 N C 0.365 175.929 175.510 0.090 0.000 0.979 84 N CA -0.464 52.652 53.050 0.110 0.000 0.931 84 N CB 1.003 39.560 38.487 0.117 0.000 1.122 84 N HN 0.375 nan 8.380 nan 0.000 0.508 85 E N 1.065 121.314 120.200 0.082 0.000 2.548 85 E HA -0.010 4.340 4.350 -0.000 0.000 0.206 85 E C 0.254 176.899 176.600 0.076 0.000 1.005 85 E CA 0.089 56.535 56.400 0.077 0.000 0.951 85 E CB 0.475 30.276 29.700 0.170 0.000 1.035 85 E HN 0.498 nan 8.360 nan 0.000 0.470 86 E N 0.786 121.022 120.200 0.061 0.000 2.204 86 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 86 E C 0.297 176.927 176.600 0.050 0.000 0.990 86 E CA 0.782 57.217 56.400 0.057 0.000 0.821 86 E CB 0.022 29.745 29.700 0.038 0.000 0.750 86 E HN 0.075 nan 8.360 nan 0.000 0.477 87 N N 0.424 119.145 118.700 0.035 0.000 2.400 87 N HA 0.306 5.046 4.740 -0.000 0.000 0.288 87 N C -1.151 174.360 175.510 0.003 0.000 1.024 87 N CA -0.379 52.688 53.050 0.028 0.000 0.894 87 N CB 2.340 40.846 38.487 0.032 0.000 1.173 87 N HN -0.169 nan 8.380 nan 0.000 0.487 88 V N 1.602 121.517 119.914 0.002 0.000 2.604 88 V HA 0.438 4.558 4.120 -0.000 0.000 0.305 88 V C -0.037 176.058 176.094 0.002 0.000 1.043 88 V CA -0.728 61.553 62.300 -0.031 0.000 0.888 88 V CB 1.998 33.795 31.823 -0.042 0.000 0.995 88 V HN 0.744 nan 8.190 nan 0.000 0.429 89 E N 2.273 122.500 120.200 0.045 0.000 2.433 89 E HA 0.488 4.838 4.350 -0.000 0.000 0.273 89 E C -1.612 175.044 176.600 0.094 0.000 0.950 89 E CA -1.107 55.337 56.400 0.074 0.000 0.796 89 E CB 1.602 31.366 29.700 0.107 0.000 1.330 89 E HN 0.455 nan 8.360 nan 0.000 0.455 90 W N 0.604 121.967 121.300 0.105 0.000 2.218 90 W HA 0.335 4.995 4.660 -0.000 0.000 0.326 90 W C -0.563 175.897 176.519 -0.099 0.000 1.276 90 W CA -0.125 57.206 57.345 -0.023 0.000 1.210 90 W CB 0.549 29.866 29.460 -0.238 0.000 1.143 90 W HN 0.329 nan 8.180 nan 0.000 0.563 91 F N 2.479 122.345 119.950 -0.139 0.000 2.469 91 F HA 0.400 4.927 4.527 -0.000 0.000 0.332 91 F C -0.577 175.009 175.800 -0.357 0.000 1.103 91 F CA -1.290 56.583 58.000 -0.211 0.000 0.979 91 F CB 0.796 39.495 39.000 -0.502 0.000 1.137 91 F HN 0.116 nan 8.300 nan 0.000 0.463 92 Y N 0.580 120.929 120.300 0.082 0.000 2.409 92 Y HA 0.407 4.957 4.550 -0.000 0.000 0.343 92 Y C 0.112 176.015 175.900 0.005 0.000 0.973 92 Y CA -1.008 57.111 58.100 0.032 0.000 1.064 92 Y CB 2.110 40.569 38.460 -0.002 0.000 1.207 92 Y HN 0.411 nan 8.280 nan 0.000 0.452 93 S N 4.036 119.817 115.700 0.135 0.000 2.452 93 S HA 0.612 5.082 4.470 -0.000 0.000 0.284 93 S C -0.698 173.916 174.600 0.024 0.000 1.171 93 S CA -0.383 57.866 58.200 0.081 0.000 1.064 93 S CB -0.304 62.934 63.200 0.063 0.000 0.967 93 S HN 0.518 nan 8.310 nan 0.000 0.484 94 I N 4.600 125.152 120.570 -0.031 0.000 2.474 94 I HA 0.447 4.617 4.170 -0.000 0.000 0.294 94 I C -0.748 175.187 176.117 -0.304 0.000 1.005 94 I CA -1.026 60.135 61.300 -0.231 0.000 1.113 94 I CB 2.167 39.945 38.000 -0.369 0.000 1.289 94 I HN 0.243 nan 8.210 nan 0.000 0.436 95 V N 6.107 125.789 119.914 -0.386 0.000 2.398 95 V HA 0.429 4.549 4.120 -0.000 0.000 0.286 95 V C -0.583 175.249 176.094 -0.435 0.000 1.026 95 V CA -0.425 61.716 62.300 -0.264 0.000 0.868 95 V CB 1.267 33.016 31.823 -0.123 0.000 0.982 95 V HN 0.370 nan 8.190 nan 0.000 0.443 96 F N 2.377 122.299 119.950 -0.047 0.000 2.492 96 F HA 0.758 5.285 4.527 -0.000 0.000 0.327 96 F C 0.628 176.374 175.800 -0.090 0.000 1.079 96 F CA -0.750 57.201 58.000 -0.080 0.000 0.967 96 F CB 1.596 40.535 39.000 -0.101 0.000 1.169 96 F HN 0.524 nan 8.300 nan 0.000 0.472 97 A N 2.345 125.212 122.820 0.078 0.000 2.366 97 A HA 0.242 4.562 4.320 -0.000 0.000 0.272 97 A C 1.095 178.627 177.584 -0.086 0.000 1.135 97 A CA -0.499 51.536 52.037 -0.004 0.000 0.804 97 A CB 0.590 19.587 19.000 -0.004 0.000 1.064 97 A HN 0.840 nan 8.150 nan 0.000 0.499 98 Q N 1.884 121.563 119.800 -0.200 0.000 2.152 98 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 98 Q C 1.843 177.625 176.000 -0.363 0.000 0.985 98 Q CA 2.314 57.855 55.803 -0.437 0.000 0.863 98 Q CB -0.267 27.827 28.738 -1.074 0.000 0.904 98 Q HN 1.000 nan 8.270 nan 0.000 0.422 99 K N 0.057 120.357 120.400 -0.168 0.000 2.280 99 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 99 K C 0.827 177.404 176.600 -0.038 0.000 1.047 99 K CA 1.401 57.703 56.287 0.025 0.000 0.942 99 K CB 0.073 32.637 32.500 0.107 0.000 0.739 99 K HN -0.019 nan 8.250 nan 0.000 0.457 100 D N 0.705 121.042 120.400 -0.105 0.000 2.355 100 D HA 0.061 4.701 4.640 -0.000 0.000 0.218 100 D C 1.664 177.816 176.300 -0.247 0.000 1.004 100 D CA 0.560 54.494 54.000 -0.111 0.000 0.880 100 D CB 0.302 41.076 40.800 -0.044 0.000 0.911 100 D HN 0.283 nan 8.370 nan 0.000 0.528 101 L N -1.704 119.238 121.223 -0.469 0.000 2.433 101 L HA 0.174 4.514 4.340 -0.000 0.000 0.200 101 L C 0.158 176.543 176.870 -0.809 0.000 1.059 101 L CA 0.159 54.457 54.840 -0.903 0.000 0.835 101 L CB 0.189 41.292 42.059 -1.593 0.000 1.076 101 L HN -0.066 nan 8.230 nan 0.000 0.481 102 W N 0.200 121.485 121.300 -0.025 0.000 2.296 102 W HA 0.374 5.034 4.660 -0.000 0.000 0.316 102 W C -1.918 174.652 176.519 0.085 0.000 1.022 102 W CA -1.803 55.565 57.345 0.037 0.000 1.324 102 W CB 0.220 29.734 29.460 0.090 0.000 1.227 102 W HN -0.241 nan 8.180 nan 0.000 0.409 103 P HA -0.311 nan 4.420 nan 0.000 0.217 103 P C 1.587 178.995 177.300 0.180 0.000 1.151 103 P CA 1.916 65.112 63.100 0.161 0.000 0.849 103 P CB 0.302 32.073 31.700 0.117 0.000 0.787 104 E N -1.235 119.090 120.200 0.209 0.000 2.502 104 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 104 E C 0.064 176.771 176.600 0.178 0.000 1.062 104 E CA -0.191 56.301 56.400 0.154 0.000 0.867 104 E CB -1.047 28.713 29.700 0.100 0.000 0.888 104 E HN 0.265 nan 8.360 nan 0.000 0.510 105 Y N 2.348 122.747 120.300 0.164 0.000 2.717 105 Y HA -0.049 4.501 4.550 -0.000 0.000 0.330 105 Y C 0.696 176.681 175.900 0.143 0.000 1.217 105 Y CA 0.416 58.624 58.100 0.180 0.000 1.506 105 Y CB 0.626 39.226 38.460 0.233 0.000 1.268 105 Y HN -0.076 nan 8.280 nan 0.000 0.561 106 S N 3.657 119.292 115.700 -0.109 0.000 2.528 106 S HA 0.028 4.498 4.470 -0.000 0.000 0.277 106 S C 0.799 175.413 174.600 0.023 0.000 1.297 106 S CA -0.818 57.356 58.200 -0.043 0.000 1.052 106 S CB 0.366 63.497 63.200 -0.115 0.000 0.917 106 S HN 0.736 nan 8.310 nan 0.000 0.492 107 D N 3.649 124.047 120.400 -0.002 0.000 2.309 107 D HA -0.060 4.579 4.640 -0.000 0.000 0.212 107 D C 1.612 177.860 176.300 -0.086 0.000 0.968 107 D CA 1.027 55.031 54.000 0.007 0.000 0.882 107 D CB -0.239 40.558 40.800 -0.005 0.000 0.918 107 D HN 0.608 nan 8.370 nan 0.000 0.503 108 T N 0.183 114.574 114.554 -0.273 0.000 2.833 108 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 108 T C 0.719 175.113 174.700 -0.511 0.000 1.054 108 T CA 0.680 62.480 62.100 -0.500 0.000 1.135 108 T CB -0.112 68.237 68.868 -0.866 0.000 0.869 108 T HN 0.103 nan 8.240 nan 0.000 0.466 109 F N 0.676 120.655 119.950 0.047 0.000 2.883 109 F HA 0.608 5.135 4.527 -0.000 0.000 0.312 109 F C 1.307 177.237 175.800 0.216 0.000 1.246 109 F CA -1.540 56.530 58.000 0.118 0.000 1.238 109 F CB -0.562 38.503 39.000 0.109 0.000 1.195 109 F HN 0.017 nan 8.300 nan 0.000 0.526 110 A N -0.024 122.931 122.820 0.226 0.000 2.172 110 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 110 A C 1.728 179.409 177.584 0.162 0.000 1.154 110 A CA 1.431 53.580 52.037 0.186 0.000 0.701 110 A CB -0.652 18.407 19.000 0.098 0.000 0.789 110 A HN 0.604 nan 8.150 nan 0.000 0.465 111 N N -0.094 118.709 118.700 0.172 0.000 2.299 111 N HA 0.032 4.772 4.740 -0.000 0.000 0.187 111 N C -0.768 174.814 175.510 0.120 0.000 1.099 111 N CA -0.224 52.899 53.050 0.122 0.000 0.867 111 N CB 0.211 38.760 38.487 0.104 0.000 0.974 111 N HN 0.302 nan 8.380 nan 0.000 0.477 112 D N 1.295 121.801 120.400 0.176 0.000 2.443 112 D HA 0.052 4.692 4.640 -0.000 0.000 0.239 112 D C 0.689 177.003 176.300 0.023 0.000 1.136 112 D CA 0.720 54.795 54.000 0.126 0.000 0.879 112 D CB 0.953 41.893 40.800 0.234 0.000 1.195 112 D HN 0.171 nan 8.370 nan 0.000 0.443 113 T N -1.349 113.221 114.554 0.027 0.000 2.838 113 T HA 0.715 5.065 4.350 -0.000 0.000 0.292 113 T C -0.734 174.002 174.700 0.060 0.000 1.113 113 T CA -1.057 61.059 62.100 0.026 0.000 1.008 113 T CB 1.236 70.126 68.868 0.036 0.000 1.259 113 T HN 0.287 nan 8.240 nan 0.000 0.520 114 L N 0.149 121.440 121.223 0.113 0.000 2.436 114 L HA 0.720 5.060 4.340 -0.000 0.000 0.268 114 L C -1.061 175.944 176.870 0.226 0.000 0.974 114 L CA -0.498 54.444 54.840 0.170 0.000 0.826 114 L CB 1.955 44.133 42.059 0.198 0.000 1.291 114 L HN 0.979 nan 8.230 nan 0.000 0.406 115 E N 3.002 123.310 120.200 0.181 0.000 2.210 115 E HA 0.602 4.952 4.350 -0.000 0.000 0.266 115 E C -1.509 175.202 176.600 0.184 0.000 0.883 115 E CA -0.334 56.160 56.400 0.157 0.000 0.761 115 E CB 2.132 31.886 29.700 0.090 0.000 1.156 115 E HN 0.637 nan 8.360 nan 0.000 0.412 116 T N 2.326 116.998 114.554 0.197 0.000 2.769 116 T HA 0.272 4.622 4.350 -0.000 0.000 0.306 116 T C -1.650 173.141 174.700 0.153 0.000 1.400 116 T CA -0.661 61.545 62.100 0.178 0.000 1.007 116 T CB 1.396 70.376 68.868 0.187 0.000 1.392 116 T HN 0.478 nan 8.240 nan 0.000 0.500 117 E N 1.304 121.592 120.200 0.148 0.000 2.191 117 E HA 0.615 4.965 4.350 -0.000 0.000 0.278 117 E C -1.092 175.587 176.600 0.131 0.000 0.972 117 E CA -0.711 55.789 56.400 0.167 0.000 0.804 117 E CB 1.658 31.500 29.700 0.238 0.000 1.110 117 E HN 0.318 nan 8.360 nan 0.000 0.394 118 I N 3.676 124.303 120.570 0.095 0.000 2.569 118 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 118 I C -2.445 173.624 176.117 -0.080 0.000 1.088 118 I CA -2.453 58.834 61.300 -0.022 0.000 1.047 118 I CB 1.953 39.937 38.000 -0.026 0.000 1.237 118 I HN 0.314 nan 8.210 nan 0.000 0.421 119 P HA 0.129 nan 4.420 nan 0.000 0.274 119 P C 0.481 177.800 177.300 0.032 0.000 1.231 119 P CA -0.226 62.555 63.100 -0.532 0.000 0.790 119 P CB 1.183 32.395 31.700 -0.814 0.000 0.951 120 E N 2.595 122.916 120.200 0.203 0.000 2.169 120 E HA -0.288 4.062 4.350 -0.000 0.000 0.202 120 E C 1.921 178.633 176.600 0.187 0.000 1.016 120 E CA 1.759 58.371 56.400 0.354 0.000 0.817 120 E CB -0.088 29.901 29.700 0.483 0.000 0.736 120 E HN 0.427 nan 8.360 nan 0.000 0.462 121 R N -0.793 119.748 120.500 0.070 0.000 2.200 121 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 121 R C 1.258 177.458 176.300 -0.168 0.000 1.127 121 R CA 1.787 57.843 56.100 -0.073 0.000 0.989 121 R CB -0.596 29.584 30.300 -0.200 0.000 0.869 121 R HN 0.291 nan 8.270 nan 0.000 0.459 122 Y N 1.058 121.343 120.300 -0.024 0.000 2.466 122 Y HA 0.324 4.874 4.550 -0.000 0.000 0.272 122 Y C 0.422 176.278 175.900 -0.073 0.000 1.169 122 Y CA -0.294 57.777 58.100 -0.049 0.000 1.285 122 Y CB 0.477 38.895 38.460 -0.069 0.000 1.078 122 Y HN -0.069 nan 8.280 nan 0.000 0.523 123 L N 1.546 122.790 121.223 0.036 0.000 2.325 123 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 123 L C -0.453 176.380 176.870 -0.062 0.000 1.023 123 L CA -0.792 53.955 54.840 -0.155 0.000 0.811 123 L CB 1.718 43.474 42.059 -0.505 0.000 1.249 123 L HN 0.132 nan 8.230 nan 0.000 0.431 124 E N 1.119 121.225 120.200 -0.157 0.000 2.331 124 E HA 0.398 4.748 4.350 -0.000 0.000 0.275 124 E C -1.316 175.228 176.600 -0.095 0.000 0.895 124 E CA -1.337 55.074 56.400 0.017 0.000 0.753 124 E CB 1.905 31.617 29.700 0.020 0.000 1.216 124 E HN 0.459 nan 8.360 nan 0.000 0.434 125 K N 1.477 121.925 120.400 0.080 0.000 2.524 125 K HA 0.263 4.583 4.320 -0.000 0.000 0.279 125 K C -0.305 176.271 176.600 -0.039 0.000 0.993 125 K CA 0.318 56.624 56.287 0.030 0.000 1.030 125 K CB 0.719 33.297 32.500 0.130 0.000 0.891 125 K HN 0.613 nan 8.250 nan 0.000 0.488 126 A N 0.000 122.774 122.820 -0.076 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 126 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486