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_J DATA FIRST_RESID 7 DATA SEQUENCE KPVWDRTHHA KMATGIGDPQ CFKGMAGKSK FNVGDRVRIK DLPDLFYTRT DATA SEQUENCE MTYTRGATGT IVRLVYESPA AEDEAFGNEE NVEWFYSIVF AQKDLWPEYS DATA SEQUENCE DTFANDTLET EIPERYLEKA 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.579 176.600 -0.035 0.000 0.988 7 K CA 0.000 56.288 56.287 0.001 0.000 0.838 7 K CB 0.000 32.521 32.500 0.035 0.000 1.064 8 P HA 0.122 nan 4.420 nan 0.000 0.267 8 P C -1.235 175.916 177.300 -0.248 0.000 1.200 8 P CA -0.550 62.413 63.100 -0.229 0.000 0.772 8 P CB 0.493 31.985 31.700 -0.347 0.000 0.855 9 V N 2.805 122.529 119.914 -0.317 0.000 2.384 9 V HA 0.269 4.392 4.120 0.005 0.000 0.287 9 V C -0.715 175.203 176.094 -0.294 0.000 1.020 9 V CA -0.604 61.588 62.300 -0.180 0.000 0.850 9 V CB 0.845 32.616 31.823 -0.086 0.000 0.987 9 V HN 0.564 nan 8.190 nan 0.000 0.436 10 W N 2.427 123.730 121.300 0.004 0.000 2.361 10 W HA 0.385 5.048 4.660 0.005 0.000 0.309 10 W C 0.430 176.958 176.519 0.016 0.000 1.122 10 W CA -0.549 56.800 57.345 0.007 0.000 1.208 10 W CB 0.613 30.076 29.460 0.005 0.000 1.246 10 W HN 0.484 nan 8.180 nan 0.000 0.490 11 D N 3.701 124.221 120.400 0.200 0.000 2.359 11 D HA 0.046 4.689 4.640 0.005 0.000 0.250 11 D C 0.844 177.259 176.300 0.193 0.000 1.264 11 D CA 0.218 54.309 54.000 0.153 0.000 0.911 11 D CB 0.695 41.560 40.800 0.109 0.000 1.056 11 D HN 0.469 nan 8.370 nan 0.000 0.499 12 R N 1.766 122.362 120.500 0.159 0.000 2.317 12 R HA 0.021 4.364 4.340 0.005 0.000 0.208 12 R C 1.483 177.854 176.300 0.118 0.000 0.914 12 R CA 0.412 56.592 56.100 0.134 0.000 1.060 12 R CB 0.314 30.673 30.300 0.099 0.000 1.015 12 R HN 0.430 nan 8.270 nan 0.000 0.498 13 T N -3.555 111.073 114.554 0.122 0.000 2.990 13 T HA -0.027 4.327 4.350 0.005 0.000 0.250 13 T C 1.577 176.337 174.700 0.099 0.000 1.041 13 T CA 0.115 62.269 62.100 0.090 0.000 1.010 13 T CB -0.072 68.833 68.868 0.061 0.000 1.003 13 T HN 0.208 nan 8.240 nan 0.000 0.499 14 H N 1.458 120.570 119.070 0.071 0.000 2.265 14 H HA -0.217 4.343 4.556 0.006 0.000 0.293 14 H C 2.230 177.599 175.328 0.069 0.000 1.089 14 H CA 2.608 58.697 56.048 0.068 0.000 1.244 14 H CB -0.705 29.114 29.762 0.094 0.000 1.355 14 H HN 0.558 nan 8.280 nan 0.000 0.485 15 H N -0.284 118.758 119.070 -0.046 0.000 2.319 15 H HA -0.076 4.484 4.556 0.005 0.000 0.299 15 H C 2.252 177.488 175.328 -0.154 0.000 1.092 15 H CA 2.163 58.143 56.048 -0.114 0.000 1.302 15 H CB -0.704 29.070 29.762 0.019 0.000 1.373 15 H HN 0.480 nan 8.280 nan 0.000 0.497 16 A N 0.783 123.549 122.820 -0.090 0.000 1.902 16 A HA -0.188 4.135 4.320 0.005 0.000 0.217 16 A C 2.248 179.719 177.584 -0.189 0.000 1.181 16 A CA 1.896 53.851 52.037 -0.137 0.000 0.623 16 A CB -0.399 18.581 19.000 -0.034 0.000 0.818 16 A HN 0.513 nan 8.150 nan 0.000 0.443 17 K N -1.221 119.078 120.400 -0.167 0.000 2.211 17 K HA -0.043 4.280 4.320 0.005 0.000 0.203 17 K C 2.025 178.485 176.600 -0.234 0.000 1.050 17 K CA 1.480 57.671 56.287 -0.161 0.000 0.945 17 K CB -0.191 32.242 32.500 -0.110 0.000 0.732 17 K HN 0.678 nan 8.250 nan 0.000 0.451 18 M N -0.567 118.815 119.600 -0.362 0.000 2.394 18 M HA 0.043 4.526 4.480 0.005 0.000 0.266 18 M C 1.664 177.720 176.300 -0.408 0.000 1.098 18 M CA 1.098 56.157 55.300 -0.402 0.000 1.149 18 M CB 0.349 32.622 32.600 -0.546 0.000 1.369 18 M HN 0.067 nan 8.290 nan 0.000 0.450 19 A N -0.431 122.105 122.820 -0.473 0.000 2.288 19 A HA 0.234 4.558 4.320 0.005 0.000 0.216 19 A C 0.789 178.208 177.584 -0.275 0.000 1.199 19 A CA -0.001 51.779 52.037 -0.429 0.000 0.891 19 A CB -0.364 18.277 19.000 -0.598 0.000 0.923 19 A HN 0.382 nan 8.150 nan 0.000 0.500 20 T N 0.795 115.213 114.554 -0.227 0.000 2.866 20 T HA 0.365 4.718 4.350 0.005 0.000 0.293 20 T C 1.462 176.088 174.700 -0.124 0.000 1.005 20 T CA 1.386 63.397 62.100 -0.148 0.000 1.162 20 T CB 0.387 69.186 68.868 -0.116 0.000 0.968 20 T HN 1.373 nan 8.240 nan 0.000 0.530 21 G N 2.713 111.454 108.800 -0.099 0.000 2.189 21 G HA2 -0.278 3.685 3.960 0.005 0.000 0.267 21 G HA3 -0.278 3.685 3.960 0.005 0.000 0.267 21 G C 0.751 175.598 174.900 -0.088 0.000 0.975 21 G CA 0.626 45.678 45.100 -0.081 0.000 0.644 21 G HN 0.719 nan 8.290 nan 0.000 0.537 22 I N -0.308 120.191 120.570 -0.118 0.000 3.673 22 I HA 0.510 4.683 4.170 0.005 0.000 0.281 22 I C 1.469 177.510 176.117 -0.127 0.000 1.182 22 I CA 0.757 61.982 61.300 -0.124 0.000 1.391 22 I CB 0.514 38.417 38.000 -0.162 0.000 1.383 22 I HN 1.023 nan 8.210 nan 0.000 0.456 23 G N 1.581 110.287 108.800 -0.156 0.000 2.612 23 G HA2 -0.119 3.844 3.960 0.005 0.000 0.686 23 G HA3 -0.119 3.844 3.960 0.005 0.000 0.686 23 G C -1.659 173.137 174.900 -0.174 0.000 1.274 23 G CA -0.707 44.310 45.100 -0.138 0.000 0.849 23 G HN 0.171 nan 8.290 nan 0.000 0.595 24 D N 0.377 120.706 120.400 -0.119 0.000 2.502 24 D HA 0.626 5.269 4.640 0.005 0.000 0.249 24 D C -1.133 175.095 176.300 -0.120 0.000 1.092 24 D CA -1.683 52.268 54.000 -0.082 0.000 0.839 24 D CB 2.022 42.852 40.800 0.050 0.000 1.264 24 D HN 0.211 nan 8.370 nan 0.000 0.511 25 P HA 0.118 nan 4.420 nan 0.000 0.254 25 P C 0.462 177.733 177.300 -0.049 0.000 1.494 25 P CA 0.061 63.139 63.100 -0.037 0.000 0.961 25 P CB 0.751 32.318 31.700 -0.221 0.000 1.493 26 Q N 0.164 119.894 119.800 -0.116 0.000 2.181 26 Q HA -0.138 4.205 4.340 0.005 0.000 0.205 26 Q C 2.206 178.109 176.000 -0.162 0.000 0.980 26 Q CA 2.005 57.748 55.803 -0.100 0.000 0.862 26 Q CB -1.304 27.378 28.738 -0.094 0.000 0.905 26 Q HN 0.529 nan 8.270 nan 0.000 0.429 27 C N -1.362 117.746 119.300 -0.320 0.000 2.449 27 C HA 0.029 4.492 4.460 0.005 0.000 0.283 27 C C 1.494 176.171 174.990 -0.521 0.000 1.453 27 C CA -0.267 58.467 59.018 -0.474 0.000 1.779 27 C CB -1.386 25.945 27.740 -0.682 0.000 1.779 27 C HN 0.256 nan 8.230 nan 0.000 0.546 28 F N 0.769 120.670 119.950 -0.082 0.000 2.678 28 F HA 0.340 4.870 4.527 0.005 0.000 0.305 28 F C 1.280 177.017 175.800 -0.105 0.000 1.090 28 F CA -0.626 57.329 58.000 -0.075 0.000 1.272 28 F CB -0.349 38.608 39.000 -0.071 0.000 1.060 28 F HN 0.077 nan 8.300 nan 0.000 0.576 29 K N 0.692 121.104 120.400 0.020 0.000 2.511 29 K HA 0.228 4.551 4.320 0.005 0.000 0.280 29 K C 1.394 177.981 176.600 -0.021 0.000 1.008 29 K CA 1.227 57.498 56.287 -0.027 0.000 1.050 29 K CB 0.056 32.547 32.500 -0.015 0.000 0.889 29 K HN 0.451 nan 8.250 nan 0.000 0.484 30 G N 3.886 112.657 108.800 -0.048 0.000 2.284 30 G HA2 -0.337 3.626 3.960 0.005 0.000 0.247 30 G HA3 -0.337 3.626 3.960 0.005 0.000 0.247 30 G C 0.835 175.737 174.900 0.004 0.000 1.012 30 G CA 0.531 45.636 45.100 0.007 0.000 0.618 30 G HN 0.658 nan 8.290 nan 0.000 0.521 31 M N 0.729 120.324 119.600 -0.007 0.000 2.549 31 M HA 0.236 4.720 4.480 0.005 0.000 0.260 31 M C 2.663 178.958 176.300 -0.008 0.000 1.076 31 M CA 1.512 56.825 55.300 0.021 0.000 1.090 31 M CB -0.051 32.598 32.600 0.082 0.000 1.418 31 M HN 0.509 nan 8.290 nan 0.000 0.486 32 A N 0.261 123.019 122.820 -0.102 0.000 2.132 32 A HA 0.436 4.759 4.320 0.005 0.000 0.213 32 A C 1.459 179.100 177.584 0.095 0.000 1.154 32 A CA 0.885 52.865 52.037 -0.096 0.000 0.753 32 A CB -0.509 18.207 19.000 -0.473 0.000 0.826 32 A HN 0.548 nan 8.150 nan 0.000 0.469 33 G N -0.239 108.645 108.800 0.141 0.000 2.525 33 G HA2 -0.236 3.727 3.960 0.005 0.000 0.248 33 G HA3 -0.236 3.727 3.960 0.005 0.000 0.248 33 G C -0.219 174.900 174.900 0.366 0.000 1.238 33 G CA 0.005 45.227 45.100 0.203 0.000 0.926 33 G HN 0.520 nan 8.290 nan 0.000 0.574 34 K N 1.220 121.767 120.400 0.245 0.000 2.276 34 K HA 0.472 4.796 4.320 0.005 0.000 0.283 34 K C 0.908 177.599 176.600 0.152 0.000 1.044 34 K CA 0.462 56.858 56.287 0.181 0.000 0.944 34 K CB 1.080 33.620 32.500 0.066 0.000 1.012 34 K HN 0.881 nan 8.250 nan 0.000 0.472 35 S N 1.824 117.460 115.700 -0.107 0.000 2.562 35 S HA 0.034 4.507 4.470 0.005 0.000 0.281 35 S C 0.950 175.476 174.600 -0.124 0.000 1.333 35 S CA -0.414 57.618 58.200 -0.280 0.000 1.052 35 S CB 1.429 64.144 63.200 -0.808 0.000 0.884 35 S HN 0.742 nan 8.310 nan 0.000 0.506 36 K N 1.251 121.587 120.400 -0.107 0.000 2.228 36 K HA 0.115 4.438 4.320 0.005 0.000 0.202 36 K C -0.687 175.454 176.600 -0.764 0.000 1.051 36 K CA 0.646 56.649 56.287 -0.474 0.000 0.960 36 K CB 0.012 32.106 32.500 -0.677 0.000 0.743 36 K HN 0.678 nan 8.250 nan 0.000 0.458 37 F N -0.601 119.324 119.950 -0.041 0.000 2.631 37 F HA 0.400 4.930 4.527 0.005 0.000 0.328 37 F C -0.485 175.292 175.800 -0.037 0.000 1.067 37 F CA -1.149 56.772 58.000 -0.132 0.000 0.969 37 F CB 1.581 40.342 39.000 -0.398 0.000 1.332 37 F HN -0.180 nan 8.300 nan 0.000 0.490 38 N N -1.423 117.363 118.700 0.144 0.000 2.525 38 N HA 0.548 5.291 4.740 0.005 0.000 0.270 38 N C -1.693 173.845 175.510 0.047 0.000 1.321 38 N CA -0.865 52.224 53.050 0.065 0.000 0.797 38 N CB 1.805 40.290 38.487 -0.003 0.000 1.529 38 N HN 0.228 nan 8.380 nan 0.000 0.491 39 V N 1.009 120.938 119.914 0.025 0.000 2.752 39 V HA 0.173 4.296 4.120 0.005 0.000 0.306 39 V C 1.544 177.630 176.094 -0.012 0.000 1.099 39 V CA 1.997 64.302 62.300 0.008 0.000 1.240 39 V CB -0.007 31.816 31.823 -0.000 0.000 0.887 39 V HN 1.048 nan 8.190 nan 0.000 0.499 40 G N 3.503 112.285 108.800 -0.031 0.000 2.284 40 G HA2 -0.197 3.767 3.960 0.005 0.000 0.230 40 G HA3 -0.197 3.767 3.960 0.005 0.000 0.230 40 G C -0.017 174.849 174.900 -0.056 0.000 1.021 40 G CA 0.062 45.138 45.100 -0.040 0.000 0.619 40 G HN 0.686 nan 8.290 nan 0.000 0.510 41 D N 1.438 121.804 120.400 -0.057 0.000 2.414 41 D HA 0.396 5.039 4.640 0.005 0.000 0.242 41 D C 0.853 177.067 176.300 -0.143 0.000 1.129 41 D CA 0.172 54.129 54.000 -0.071 0.000 0.885 41 D CB 0.484 41.267 40.800 -0.028 0.000 1.198 41 D HN 0.173 nan 8.370 nan 0.000 0.437 42 R N 1.240 121.662 120.500 -0.130 0.000 2.254 42 R HA 0.391 4.734 4.340 0.005 0.000 0.318 42 R C -0.329 175.842 176.300 -0.215 0.000 1.031 42 R CA -0.613 55.390 56.100 -0.160 0.000 0.905 42 R CB 0.951 31.188 30.300 -0.105 0.000 1.050 42 R HN 0.299 nan 8.270 nan 0.000 0.456 43 V N 0.096 119.840 119.914 -0.284 0.000 2.962 43 V HA 0.656 4.779 4.120 0.005 0.000 0.313 43 V C -0.239 175.726 176.094 -0.215 0.000 1.099 43 V CA -1.273 60.824 62.300 -0.338 0.000 0.971 43 V CB 2.566 34.031 31.823 -0.596 0.000 1.028 43 V HN 0.734 nan 8.190 nan 0.000 0.430 44 R N 2.803 123.207 120.500 -0.161 0.000 2.589 44 R HA 0.643 4.986 4.340 0.005 0.000 0.293 44 R C -1.130 175.139 176.300 -0.052 0.000 0.963 44 R CA -0.910 55.151 56.100 -0.065 0.000 0.905 44 R CB 1.602 31.875 30.300 -0.047 0.000 1.144 44 R HN 0.771 nan 8.270 nan 0.000 0.459 45 I N 4.474 125.049 120.570 0.009 0.000 2.337 45 I HA 0.166 4.339 4.170 0.005 0.000 0.291 45 I C 0.312 176.444 176.117 0.025 0.000 1.046 45 I CA -0.296 61.017 61.300 0.022 0.000 1.324 45 I CB 0.840 38.849 38.000 0.014 0.000 1.409 45 I HN 0.546 nan 8.210 nan 0.000 0.494 46 K N 4.024 124.463 120.400 0.064 0.000 2.326 46 K HA 0.039 4.362 4.320 0.005 0.000 0.275 46 K C 0.043 176.698 176.600 0.091 0.000 1.018 46 K CA -0.283 56.037 56.287 0.055 0.000 0.962 46 K CB 0.714 33.233 32.500 0.031 0.000 0.953 46 K HN 0.352 nan 8.250 nan 0.000 0.475 47 D N 3.845 124.269 120.400 0.040 0.000 2.741 47 D HA 0.108 4.751 4.640 0.005 0.000 0.233 47 D C -0.435 175.890 176.300 0.040 0.000 1.160 47 D CA -0.237 53.785 54.000 0.037 0.000 1.003 47 D CB -0.295 40.506 40.800 0.001 0.000 1.064 47 D HN 0.312 nan 8.370 nan 0.000 0.503 48 L N 1.790 123.062 121.223 0.081 0.000 2.461 48 L HA 0.269 4.613 4.340 0.005 0.000 0.272 48 L C -1.534 175.358 176.870 0.036 0.000 1.197 48 L CA -1.694 53.156 54.840 0.017 0.000 0.836 48 L CB -0.020 41.982 42.059 -0.095 0.000 1.105 48 L HN 0.151 nan 8.230 nan 0.000 0.477 49 P HA -0.040 nan 4.420 nan 0.000 0.264 49 P C -0.521 176.783 177.300 0.007 0.000 1.183 49 P CA 0.102 63.191 63.100 -0.018 0.000 0.763 49 P CB 0.362 32.034 31.700 -0.046 0.000 0.807 50 D N 2.375 122.774 120.400 -0.003 0.000 2.462 50 D HA 0.053 4.696 4.640 0.005 0.000 0.221 50 D C 0.278 176.575 176.300 -0.005 0.000 1.173 50 D CA -0.345 53.668 54.000 0.022 0.000 0.831 50 D CB -0.318 40.492 40.800 0.017 0.000 1.001 50 D HN 0.107 nan 8.370 nan 0.000 0.499 51 L N 0.919 122.077 121.223 -0.109 0.000 2.578 51 L HA 0.019 4.362 4.340 0.005 0.000 0.279 51 L C 0.402 177.173 176.870 -0.165 0.000 1.227 51 L CA 0.813 55.464 54.840 -0.315 0.000 0.900 51 L CB -0.611 41.090 42.059 -0.597 0.000 1.144 51 L HN 0.076 nan 8.230 nan 0.000 0.496 52 F N 2.077 122.114 119.950 0.145 0.000 2.568 52 F HA -0.327 4.203 4.527 0.005 0.000 0.650 52 F C 0.024 176.066 175.800 0.403 0.000 0.492 52 F CA 1.877 60.019 58.000 0.236 0.000 0.801 52 F CB -1.917 37.206 39.000 0.204 0.000 1.661 52 F HN 0.635 nan 8.300 nan 0.000 0.261 53 Y N -0.943 119.571 120.300 0.357 0.000 2.583 53 Y HA 0.480 5.033 4.550 0.005 0.000 0.330 53 Y C -0.444 175.589 175.900 0.221 0.000 1.185 53 Y CA -0.559 57.714 58.100 0.289 0.000 1.107 53 Y CB 1.663 40.355 38.460 0.387 0.000 1.344 53 Y HN 0.180 nan 8.280 nan 0.000 0.463 54 T N 4.314 118.561 114.554 -0.511 0.000 2.907 54 T HA 0.456 4.809 4.350 0.005 0.000 0.344 54 T C -0.996 173.379 174.700 -0.542 0.000 1.675 54 T CA -0.651 61.230 62.100 -0.365 0.000 1.076 54 T CB 1.164 69.974 68.868 -0.096 0.000 1.483 54 T HN 0.777 nan 8.240 nan 0.000 0.487 55 R N 1.451 121.738 120.500 -0.355 0.000 2.596 55 R HA 0.237 4.580 4.340 0.005 0.000 0.369 55 R C -0.320 175.832 176.300 -0.247 0.000 1.042 55 R CA -0.228 55.719 56.100 -0.255 0.000 1.120 55 R CB 0.909 31.140 30.300 -0.115 0.000 1.353 55 R HN 0.488 nan 8.270 nan 0.000 0.564 56 T N 2.224 116.548 114.554 -0.383 0.000 3.029 56 T HA 0.276 4.629 4.350 0.005 0.000 0.346 56 T C 0.007 174.457 174.700 -0.416 0.000 1.211 56 T CA -0.577 61.206 62.100 -0.529 0.000 1.009 56 T CB 0.496 68.694 68.868 -1.117 0.000 1.084 56 T HN -0.065 nan 8.240 nan 0.000 0.536 57 M N 1.951 121.314 119.600 -0.394 0.000 2.240 57 M HA 0.008 4.491 4.480 0.005 0.000 0.346 57 M C 1.966 178.024 176.300 -0.404 0.000 1.236 57 M CA 0.599 55.661 55.300 -0.398 0.000 0.986 57 M CB -0.244 31.990 32.600 -0.610 0.000 1.786 57 M HN 0.405 nan 8.290 nan 0.000 0.457 58 T N 1.716 116.150 114.554 -0.200 0.000 2.759 58 T HA -0.204 4.149 4.350 0.005 0.000 0.269 58 T C 1.335 175.958 174.700 -0.128 0.000 1.042 58 T CA 2.043 64.070 62.100 -0.121 0.000 1.140 58 T CB -0.590 68.269 68.868 -0.015 0.000 0.864 58 T HN 0.770 nan 8.240 nan 0.000 0.455 59 Y N 2.214 122.461 120.300 -0.089 0.000 2.569 59 Y HA 0.001 4.554 4.550 0.005 0.000 0.293 59 Y C 2.215 177.886 175.900 -0.383 0.000 1.144 59 Y CA 0.955 58.956 58.100 -0.164 0.000 1.321 59 Y CB -1.349 37.129 38.460 0.029 0.000 0.982 59 Y HN 0.248 nan 8.280 nan 0.000 0.558 60 T N -2.844 111.345 114.554 -0.609 0.000 3.022 60 T HA 0.223 4.576 4.350 0.005 0.000 0.250 60 T C 0.716 175.175 174.700 -0.402 0.000 1.060 60 T CA -0.517 61.180 62.100 -0.671 0.000 1.013 60 T CB -0.112 68.306 68.868 -0.750 0.000 0.982 60 T HN 0.013 nan 8.240 nan 0.000 0.508 61 R N 1.767 122.103 120.500 -0.273 0.000 2.502 61 R HA 0.370 4.713 4.340 0.005 0.000 0.292 61 R C 1.684 177.910 176.300 -0.123 0.000 0.998 61 R CA 0.692 56.700 56.100 -0.153 0.000 1.056 61 R CB -0.886 29.352 30.300 -0.104 0.000 0.939 61 R HN 0.598 nan 8.270 nan 0.000 0.411 62 G N 0.656 109.411 108.800 -0.076 0.000 2.184 62 G HA2 -0.330 3.633 3.960 0.005 0.000 0.264 62 G HA3 -0.330 3.633 3.960 0.005 0.000 0.264 62 G C 0.339 175.204 174.900 -0.058 0.000 0.975 62 G CA 0.375 45.441 45.100 -0.057 0.000 0.642 62 G HN 0.914 nan 8.290 nan 0.000 0.536 63 A N -0.312 122.458 122.820 -0.083 0.000 2.304 63 A HA 0.776 5.099 4.320 0.005 0.000 0.271 63 A C 0.475 178.148 177.584 0.149 0.000 1.091 63 A CA 0.907 52.920 52.037 -0.040 0.000 0.812 63 A CB 0.736 19.580 19.000 -0.260 0.000 1.056 63 A HN 0.719 nan 8.150 nan 0.000 0.489 64 T N 0.484 115.136 114.554 0.163 0.000 2.823 64 T HA 0.686 5.039 4.350 0.005 0.000 0.279 64 T C 0.316 175.051 174.700 0.058 0.000 0.998 64 T CA 0.224 62.377 62.100 0.088 0.000 0.994 64 T CB 1.680 70.547 68.868 -0.002 0.000 0.960 64 T HN 1.177 nan 8.240 nan 0.000 0.448 65 G N 0.968 109.622 108.800 -0.244 0.000 2.866 65 G HA2 0.662 4.625 3.960 0.005 0.000 0.289 65 G HA3 0.662 4.625 3.960 0.005 0.000 0.289 65 G C -1.259 173.392 174.900 -0.416 0.000 1.396 65 G CA -0.673 44.088 45.100 -0.566 0.000 0.848 65 G HN 0.611 nan 8.290 nan 0.000 0.515 66 T N 0.924 115.245 114.554 -0.389 0.000 2.807 66 T HA 0.457 4.810 4.350 0.005 0.000 0.279 66 T C 0.197 174.749 174.700 -0.246 0.000 0.993 66 T CA -0.151 61.794 62.100 -0.258 0.000 0.970 66 T CB 1.317 70.086 68.868 -0.165 0.000 0.950 66 T HN 0.359 nan 8.240 nan 0.000 0.441 67 I N 3.625 124.071 120.570 -0.207 0.000 2.517 67 I HA 0.057 4.231 4.170 0.005 0.000 0.285 67 I C 1.381 177.459 176.117 -0.064 0.000 1.106 67 I CA 0.028 61.250 61.300 -0.130 0.000 1.402 67 I CB 0.924 38.857 38.000 -0.112 0.000 1.399 67 I HN 0.545 nan 8.210 nan 0.000 0.535 68 V N 3.097 122.990 119.914 -0.035 0.000 3.605 68 V HA 0.413 4.536 4.120 0.005 0.000 0.284 68 V C 0.458 176.559 176.094 0.012 0.000 1.386 68 V CA -0.108 62.182 62.300 -0.016 0.000 1.053 68 V CB -0.140 31.670 31.823 -0.021 0.000 0.857 68 V HN 0.882 nan 8.190 nan 0.000 0.436 69 R N -0.055 120.467 120.500 0.037 0.000 2.725 69 R HA 0.441 4.784 4.340 0.005 0.000 0.254 69 R C -2.430 173.899 176.300 0.049 0.000 1.076 69 R CA -0.751 55.372 56.100 0.039 0.000 0.940 69 R CB 1.536 31.857 30.300 0.036 0.000 1.260 69 R HN 0.200 nan 8.270 nan 0.000 0.466 70 L N 5.304 126.528 121.223 0.001 0.000 2.288 70 L HA 0.202 4.545 4.340 0.005 0.000 0.283 70 L C 1.471 178.359 176.870 0.029 0.000 1.072 70 L CA 0.024 54.812 54.840 -0.087 0.000 0.862 70 L CB 1.455 43.344 42.059 -0.284 0.000 1.245 70 L HN 0.659 nan 8.230 nan 0.000 0.432 71 V N 2.422 122.299 119.914 -0.061 0.000 2.358 71 V HA 0.004 4.127 4.120 0.005 0.000 0.246 71 V C 0.323 176.415 176.094 -0.003 0.000 1.047 71 V CA 1.240 63.482 62.300 -0.096 0.000 1.035 71 V CB -1.075 30.575 31.823 -0.288 0.000 0.658 71 V HN 0.714 nan 8.190 nan 0.000 0.452 72 Y N -2.273 118.144 120.300 0.195 0.000 3.035 72 Y HA 0.714 5.267 4.550 0.004 0.000 0.388 72 Y C -1.007 174.792 175.900 -0.168 0.000 1.268 72 Y CA -2.135 55.981 58.100 0.026 0.000 1.128 72 Y CB 0.209 38.641 38.460 -0.047 0.000 1.820 72 Y HN 0.095 nan 8.280 nan 0.000 0.432 73 E N 0.713 120.899 120.200 -0.024 0.000 2.227 73 E HA 0.714 5.067 4.350 0.005 0.000 0.268 73 E C -1.234 175.377 176.600 0.018 0.000 0.907 73 E CA -0.965 55.301 56.400 -0.223 0.000 0.786 73 E CB 2.207 31.572 29.700 -0.558 0.000 1.191 73 E HN 0.753 nan 8.360 nan 0.000 0.411 74 S N 2.048 117.730 115.700 -0.030 0.000 2.633 74 S HA 0.344 4.817 4.470 0.005 0.000 0.271 74 S C -2.990 171.516 174.600 -0.157 0.000 1.112 74 S CA -1.176 56.833 58.200 -0.318 0.000 0.828 74 S CB 1.095 64.052 63.200 -0.404 0.000 1.086 74 S HN 0.135 nan 8.310 nan 0.000 0.461 75 P HA 0.397 nan 4.420 nan 0.000 0.271 75 P C -0.877 176.520 177.300 0.162 0.000 1.218 75 P CA -0.083 62.939 63.100 -0.129 0.000 0.780 75 P CB 0.463 32.026 31.700 -0.229 0.000 0.901 76 A N 2.630 125.588 122.820 0.229 0.000 2.425 76 A HA 0.386 4.710 4.320 0.005 0.000 0.242 76 A C 1.638 179.405 177.584 0.305 0.000 1.077 76 A CA 0.447 52.681 52.037 0.328 0.000 0.781 76 A CB -0.431 18.681 19.000 0.188 0.000 1.020 76 A HN 0.588 nan 8.150 nan 0.000 0.494 77 A N 0.794 123.832 122.820 0.362 0.000 1.972 77 A HA -0.090 4.233 4.320 0.005 0.000 0.219 77 A C 1.653 179.493 177.584 0.427 0.000 1.169 77 A CA 2.048 54.295 52.037 0.350 0.000 0.635 77 A CB -0.574 18.634 19.000 0.346 0.000 0.810 77 A HN 0.859 nan 8.150 nan 0.000 0.446 78 E N 0.556 120.989 120.200 0.388 0.000 2.160 78 E HA -0.152 4.201 4.350 0.005 0.000 0.195 78 E C 1.272 178.134 176.600 0.438 0.000 0.991 78 E CA 1.529 58.204 56.400 0.457 0.000 0.810 78 E CB -0.129 29.754 29.700 0.306 0.000 0.742 78 E HN 0.632 nan 8.360 nan 0.000 0.466 79 D N -0.541 120.040 120.400 0.302 0.000 2.369 79 D HA -0.049 4.594 4.640 0.005 0.000 0.231 79 D C 1.755 178.188 176.300 0.221 0.000 0.967 79 D CA 0.439 54.588 54.000 0.249 0.000 0.905 79 D CB -0.159 40.733 40.800 0.153 0.000 1.044 79 D HN 0.187 nan 8.370 nan 0.000 0.487 80 E N 1.013 121.312 120.200 0.164 0.000 2.118 80 E HA -0.136 4.218 4.350 0.005 0.000 0.195 80 E C 1.766 178.387 176.600 0.034 0.000 0.992 80 E CA 0.947 57.404 56.400 0.095 0.000 0.804 80 E CB 0.061 29.800 29.700 0.066 0.000 0.741 80 E HN 0.116 nan 8.360 nan 0.000 0.458 81 A N -0.522 122.300 122.820 0.004 0.000 2.216 81 A HA -0.069 4.254 4.320 0.005 0.000 0.214 81 A C 0.944 178.178 177.584 -0.584 0.000 1.160 81 A CA 0.637 52.476 52.037 -0.330 0.000 0.725 81 A CB -0.199 18.439 19.000 -0.604 0.000 0.784 81 A HN 0.312 nan 8.150 nan 0.000 0.472 82 F N -1.383 118.562 119.950 -0.009 0.000 2.735 82 F HA 0.396 4.927 4.527 0.006 0.000 0.308 82 F C 1.534 177.364 175.800 0.050 0.000 1.112 82 F CA 0.139 58.144 58.000 0.007 0.000 1.235 82 F CB 0.464 39.482 39.000 0.030 0.000 1.027 82 F HN 0.259 nan 8.300 nan 0.000 0.528 83 G N 0.947 109.830 108.800 0.139 0.000 2.153 83 G HA2 -0.342 3.622 3.960 0.005 0.000 0.252 83 G HA3 -0.342 3.622 3.960 0.005 0.000 0.252 83 G C -0.141 174.845 174.900 0.143 0.000 0.994 83 G CA -0.036 45.152 45.100 0.147 0.000 0.698 83 G HN 0.488 nan 8.290 nan 0.000 0.521 84 N N 0.437 119.226 118.700 0.149 0.000 2.609 84 N HA 0.480 5.223 4.740 0.005 0.000 0.234 84 N C 0.368 175.936 175.510 0.098 0.000 1.001 84 N CA -0.410 52.709 53.050 0.115 0.000 0.926 84 N CB 0.943 39.504 38.487 0.123 0.000 1.130 84 N HN 0.382 nan 8.380 nan 0.000 0.510 85 E N 1.085 121.339 120.200 0.091 0.000 2.548 85 E HA -0.057 4.296 4.350 0.005 0.000 0.206 85 E C 0.812 177.467 176.600 0.090 0.000 1.005 85 E CA -0.024 56.431 56.400 0.091 0.000 0.951 85 E CB 0.381 30.193 29.700 0.186 0.000 1.035 85 E HN 0.574 nan 8.360 nan 0.000 0.470 86 E N 0.572 120.814 120.200 0.070 0.000 2.268 86 E HA -0.121 4.232 4.350 0.005 0.000 0.195 86 E C -0.099 176.535 176.600 0.056 0.000 0.995 86 E CA 0.654 57.093 56.400 0.065 0.000 0.836 86 E CB -0.324 29.403 29.700 0.044 0.000 0.763 86 E HN 0.208 nan 8.360 nan 0.000 0.491 87 N N 0.308 119.033 118.700 0.041 0.000 2.372 87 N HA 0.385 5.129 4.740 0.005 0.000 0.291 87 N C -1.474 174.040 175.510 0.007 0.000 1.024 87 N CA -0.551 52.519 53.050 0.032 0.000 0.873 87 N CB 2.461 40.970 38.487 0.035 0.000 1.206 87 N HN -0.164 nan 8.380 nan 0.000 0.486 88 V N 1.724 121.640 119.914 0.005 0.000 2.555 88 V HA 0.442 4.565 4.120 0.005 0.000 0.302 88 V C -0.132 175.963 176.094 0.001 0.000 1.038 88 V CA -0.612 61.669 62.300 -0.033 0.000 0.887 88 V CB 1.583 33.380 31.823 -0.045 0.000 0.991 88 V HN 0.785 nan 8.190 nan 0.000 0.434 89 E N 2.201 122.426 120.200 0.041 0.000 2.433 89 E HA 0.460 4.813 4.350 0.005 0.000 0.273 89 E C -1.637 175.017 176.600 0.091 0.000 0.950 89 E CA -1.101 55.344 56.400 0.076 0.000 0.796 89 E CB 1.546 31.314 29.700 0.113 0.000 1.330 89 E HN 0.458 nan 8.360 nan 0.000 0.455 90 W N 0.543 121.909 121.300 0.110 0.000 2.218 90 W HA 0.362 5.024 4.660 0.004 0.000 0.326 90 W C -0.603 175.853 176.519 -0.105 0.000 1.276 90 W CA -0.193 57.139 57.345 -0.022 0.000 1.210 90 W CB 0.630 29.959 29.460 -0.218 0.000 1.143 90 W HN 0.319 nan 8.180 nan 0.000 0.563 91 F N 2.493 122.362 119.950 -0.135 0.000 2.469 91 F HA 0.410 4.940 4.527 0.005 0.000 0.332 91 F C -0.591 174.982 175.800 -0.379 0.000 1.103 91 F CA -1.288 56.589 58.000 -0.206 0.000 0.979 91 F CB 0.843 39.587 39.000 -0.427 0.000 1.137 91 F HN 0.114 nan 8.300 nan 0.000 0.463 92 Y N 0.483 120.829 120.300 0.077 0.000 2.409 92 Y HA 0.405 4.958 4.550 0.005 0.000 0.343 92 Y C 0.063 175.959 175.900 -0.007 0.000 0.973 92 Y CA -1.019 57.094 58.100 0.022 0.000 1.064 92 Y CB 2.136 40.585 38.460 -0.019 0.000 1.207 92 Y HN 0.414 nan 8.280 nan 0.000 0.452 93 S N 3.951 119.726 115.700 0.125 0.000 2.452 93 S HA 0.610 5.084 4.470 0.005 0.000 0.284 93 S C -0.712 173.897 174.600 0.015 0.000 1.171 93 S CA -0.364 57.879 58.200 0.071 0.000 1.064 93 S CB -0.301 62.932 63.200 0.055 0.000 0.967 93 S HN 0.527 nan 8.310 nan 0.000 0.484 94 I N 4.737 125.282 120.570 -0.041 0.000 2.474 94 I HA 0.429 4.602 4.170 0.005 0.000 0.294 94 I C -0.705 175.252 176.117 -0.266 0.000 1.005 94 I CA -0.981 60.183 61.300 -0.226 0.000 1.113 94 I CB 2.163 39.928 38.000 -0.391 0.000 1.289 94 I HN 0.262 nan 8.210 nan 0.000 0.436 95 V N 6.327 126.046 119.914 -0.325 0.000 2.398 95 V HA 0.417 4.540 4.120 0.005 0.000 0.286 95 V C -0.563 175.320 176.094 -0.352 0.000 1.026 95 V CA -0.400 61.776 62.300 -0.206 0.000 0.868 95 V CB 1.257 33.020 31.823 -0.100 0.000 0.982 95 V HN 0.364 nan 8.190 nan 0.000 0.443 96 F N 2.365 122.293 119.950 -0.037 0.000 2.492 96 F HA 0.752 5.282 4.527 0.005 0.000 0.327 96 F C 0.600 176.355 175.800 -0.075 0.000 1.079 96 F CA -0.718 57.242 58.000 -0.068 0.000 0.967 96 F CB 1.657 40.608 39.000 -0.082 0.000 1.169 96 F HN 0.521 nan 8.300 nan 0.000 0.472 97 A N 2.413 125.294 122.820 0.102 0.000 2.366 97 A HA 0.254 4.577 4.320 0.005 0.000 0.272 97 A C 1.045 178.588 177.584 -0.067 0.000 1.135 97 A CA -0.490 51.554 52.037 0.012 0.000 0.804 97 A CB 0.593 19.596 19.000 0.006 0.000 1.064 97 A HN 0.840 nan 8.150 nan 0.000 0.499 98 Q N 1.894 121.588 119.800 -0.176 0.000 2.152 98 Q HA -0.243 4.100 4.340 0.005 0.000 0.206 98 Q C 1.851 177.655 176.000 -0.326 0.000 0.985 98 Q CA 2.262 57.831 55.803 -0.390 0.000 0.863 98 Q CB -0.248 27.884 28.738 -1.010 0.000 0.904 98 Q HN 1.007 nan 8.270 nan 0.000 0.422 99 K N 0.158 120.466 120.400 -0.153 0.000 2.209 99 K HA -0.128 4.195 4.320 0.005 0.000 0.204 99 K C 0.933 177.510 176.600 -0.039 0.000 1.048 99 K CA 1.556 57.855 56.287 0.020 0.000 0.940 99 K CB 0.039 32.591 32.500 0.087 0.000 0.729 99 K HN -0.024 nan 8.250 nan 0.000 0.451 100 D N 0.617 120.957 120.400 -0.100 0.000 2.347 100 D HA 0.046 4.690 4.640 0.005 0.000 0.213 100 D C 1.717 177.859 176.300 -0.264 0.000 0.985 100 D CA 0.594 54.525 54.000 -0.115 0.000 0.879 100 D CB 0.285 41.058 40.800 -0.045 0.000 0.919 100 D HN 0.286 nan 8.370 nan 0.000 0.526 101 L N -1.595 119.335 121.223 -0.488 0.000 2.349 101 L HA 0.153 4.496 4.340 0.005 0.000 0.200 101 L C 0.177 176.485 176.870 -0.938 0.000 1.064 101 L CA 0.227 54.487 54.840 -0.966 0.000 0.821 101 L CB 0.139 41.236 42.059 -1.602 0.000 1.027 101 L HN -0.056 nan 8.230 nan 0.000 0.476 102 W N 0.203 121.487 121.300 -0.027 0.000 2.296 102 W HA 0.369 5.032 4.660 0.004 0.000 0.316 102 W C -1.914 174.656 176.519 0.085 0.000 1.022 102 W CA -1.777 55.591 57.345 0.039 0.000 1.324 102 W CB 0.171 29.688 29.460 0.096 0.000 1.227 102 W HN -0.228 nan 8.180 nan 0.000 0.409 103 P HA -0.296 nan 4.420 nan 0.000 0.217 103 P C 1.553 178.959 177.300 0.176 0.000 1.148 103 P CA 1.838 65.028 63.100 0.150 0.000 0.828 103 P CB 0.305 32.069 31.700 0.107 0.000 0.783 104 E N -1.292 119.034 120.200 0.212 0.000 2.489 104 E HA -0.115 4.238 4.350 0.005 0.000 0.193 104 E C 0.069 176.780 176.600 0.185 0.000 1.057 104 E CA -0.242 56.253 56.400 0.159 0.000 0.866 104 E CB -0.989 28.777 29.700 0.110 0.000 0.916 104 E HN 0.258 nan 8.360 nan 0.000 0.500 105 Y N 2.408 122.806 120.300 0.164 0.000 2.712 105 Y HA -0.049 4.504 4.550 0.005 0.000 0.333 105 Y C 0.754 176.739 175.900 0.142 0.000 1.225 105 Y CA 0.425 58.633 58.100 0.179 0.000 1.499 105 Y CB 0.645 39.245 38.460 0.233 0.000 1.288 105 Y HN -0.070 nan 8.280 nan 0.000 0.575 106 S N 3.437 119.082 115.700 -0.091 0.000 2.549 106 S HA 0.012 4.485 4.470 0.005 0.000 0.279 106 S C 0.859 175.473 174.600 0.023 0.000 1.321 106 S CA -0.738 57.436 58.200 -0.044 0.000 1.054 106 S CB 0.413 63.530 63.200 -0.139 0.000 0.899 106 S HN 0.763 nan 8.310 nan 0.000 0.497 107 D N 3.383 123.774 120.400 -0.014 0.000 2.264 107 D HA -0.054 4.590 4.640 0.005 0.000 0.208 107 D C 1.664 177.912 176.300 -0.087 0.000 0.966 107 D CA 1.089 55.089 54.000 0.001 0.000 0.864 107 D CB -0.264 40.529 40.800 -0.011 0.000 0.933 107 D HN 0.633 nan 8.370 nan 0.000 0.499 108 T N 0.211 114.595 114.554 -0.284 0.000 2.833 108 T HA -0.134 4.220 4.350 0.005 0.000 0.269 108 T C 0.757 175.179 174.700 -0.464 0.000 1.054 108 T CA 0.706 62.512 62.100 -0.490 0.000 1.135 108 T CB -0.130 68.214 68.868 -0.874 0.000 0.869 108 T HN 0.099 nan 8.240 nan 0.000 0.466 109 F N 0.640 120.622 119.950 0.053 0.000 2.975 109 F HA 0.614 5.145 4.527 0.005 0.000 0.311 109 F C 1.374 177.311 175.800 0.229 0.000 1.239 109 F CA -1.603 56.473 58.000 0.127 0.000 1.282 109 F CB -0.662 38.404 39.000 0.112 0.000 1.071 109 F HN 0.023 nan 8.300 nan 0.000 0.516 110 A N 0.018 122.983 122.820 0.242 0.000 2.125 110 A HA -0.145 4.178 4.320 0.005 0.000 0.219 110 A C 1.956 179.640 177.584 0.166 0.000 1.156 110 A CA 1.396 53.550 52.037 0.194 0.000 0.671 110 A CB -0.352 18.710 19.000 0.104 0.000 0.794 110 A HN 0.394 nan 8.150 nan 0.000 0.459 111 N N 0.657 119.464 118.700 0.178 0.000 2.353 111 N HA 0.013 4.756 4.740 0.005 0.000 0.185 111 N C -0.752 174.831 175.510 0.123 0.000 1.098 111 N CA 0.149 53.274 53.050 0.126 0.000 0.872 111 N CB -0.000 38.551 38.487 0.107 0.000 0.970 111 N HN 0.369 nan 8.380 nan 0.000 0.467 112 D N 1.144 121.650 120.400 0.177 0.000 2.414 112 D HA 0.097 4.740 4.640 0.005 0.000 0.242 112 D C 1.005 177.319 176.300 0.023 0.000 1.129 112 D CA 0.606 54.680 54.000 0.123 0.000 0.885 112 D CB 0.969 41.906 40.800 0.229 0.000 1.198 112 D HN 0.199 nan 8.370 nan 0.000 0.437 113 T N -1.300 113.272 114.554 0.031 0.000 2.804 113 T HA 0.735 5.088 4.350 0.005 0.000 0.290 113 T C -0.731 174.011 174.700 0.069 0.000 1.099 113 T CA -1.053 61.069 62.100 0.035 0.000 1.011 113 T CB 1.223 70.117 68.868 0.044 0.000 1.291 113 T HN 0.289 nan 8.240 nan 0.000 0.523 114 L N 0.082 121.379 121.223 0.123 0.000 2.470 114 L HA 0.679 5.022 4.340 0.005 0.000 0.268 114 L C -1.133 175.869 176.870 0.221 0.000 0.964 114 L CA -0.483 54.463 54.840 0.177 0.000 0.839 114 L CB 1.971 44.163 42.059 0.222 0.000 1.276 114 L HN 0.969 nan 8.230 nan 0.000 0.403 115 E N 2.932 123.236 120.200 0.173 0.000 2.187 115 E HA 0.607 4.960 4.350 0.005 0.000 0.268 115 E C -1.471 175.232 176.600 0.172 0.000 0.896 115 E CA -0.310 56.175 56.400 0.143 0.000 0.766 115 E CB 2.091 31.841 29.700 0.084 0.000 1.142 115 E HN 0.625 nan 8.360 nan 0.000 0.408 116 T N 2.392 117.051 114.554 0.174 0.000 2.821 116 T HA 0.269 4.622 4.350 0.005 0.000 0.306 116 T C -1.634 173.147 174.700 0.135 0.000 1.313 116 T CA -0.663 61.536 62.100 0.166 0.000 1.012 116 T CB 1.378 70.360 68.868 0.191 0.000 1.298 116 T HN 0.474 nan 8.240 nan 0.000 0.502 117 E N 1.607 121.890 120.200 0.139 0.000 2.191 117 E HA 0.652 5.006 4.350 0.005 0.000 0.278 117 E C -0.778 175.898 176.600 0.126 0.000 0.972 117 E CA -0.650 55.845 56.400 0.158 0.000 0.804 117 E CB 1.856 31.697 29.700 0.234 0.000 1.110 117 E HN 0.418 nan 8.360 nan 0.000 0.394 118 I N 3.625 124.247 120.570 0.086 0.000 2.569 118 I HA 0.281 4.455 4.170 0.005 0.000 0.290 118 I C -2.414 173.638 176.117 -0.108 0.000 1.088 118 I CA -2.519 58.761 61.300 -0.033 0.000 1.047 118 I CB 2.524 40.499 38.000 -0.042 0.000 1.237 118 I HN 0.280 nan 8.210 nan 0.000 0.421 119 P HA 0.054 nan 4.420 nan 0.000 0.272 119 P C 0.368 177.684 177.300 0.027 0.000 1.223 119 P CA -0.015 62.753 63.100 -0.553 0.000 0.784 119 P CB 1.160 32.426 31.700 -0.722 0.000 0.923 120 E N 2.648 122.964 120.200 0.194 0.000 2.147 120 E HA -0.271 4.082 4.350 0.005 0.000 0.199 120 E C 1.943 178.659 176.600 0.195 0.000 1.005 120 E CA 1.504 58.122 56.400 0.363 0.000 0.810 120 E CB -0.083 29.923 29.700 0.510 0.000 0.736 120 E HN 0.419 nan 8.360 nan 0.000 0.460 121 R N -0.782 119.761 120.500 0.072 0.000 2.159 121 R HA -0.184 4.159 4.340 0.005 0.000 0.237 121 R C 1.302 177.508 176.300 -0.157 0.000 1.131 121 R CA 1.748 57.808 56.100 -0.067 0.000 0.982 121 R CB -0.577 29.606 30.300 -0.196 0.000 0.868 121 R HN 0.280 nan 8.270 nan 0.000 0.453 122 Y N 1.031 121.318 120.300 -0.023 0.000 2.482 122 Y HA 0.300 4.853 4.550 0.006 0.000 0.270 122 Y C 0.581 176.437 175.900 -0.072 0.000 1.152 122 Y CA -0.223 57.848 58.100 -0.048 0.000 1.292 122 Y CB 0.467 38.885 38.460 -0.069 0.000 1.070 122 Y HN -0.075 nan 8.280 nan 0.000 0.528 123 L N 1.858 123.104 121.223 0.039 0.000 2.325 123 L HA 0.384 4.727 4.340 0.005 0.000 0.279 123 L C -0.206 176.620 176.870 -0.073 0.000 1.054 123 L CA -0.598 54.142 54.840 -0.167 0.000 0.804 123 L CB 1.392 43.129 42.059 -0.536 0.000 1.200 123 L HN 0.148 nan 8.230 nan 0.000 0.436 124 E N 2.317 122.421 120.200 -0.161 0.000 2.331 124 E HA 0.317 4.671 4.350 0.005 0.000 0.275 124 E C -1.292 175.258 176.600 -0.083 0.000 0.895 124 E CA -1.094 55.317 56.400 0.019 0.000 0.753 124 E CB 2.221 31.934 29.700 0.022 0.000 1.216 124 E HN 0.379 nan 8.360 nan 0.000 0.434 125 K N 1.777 122.238 120.400 0.100 0.000 2.524 125 K HA 0.190 4.513 4.320 0.005 0.000 0.279 125 K C -0.326 176.257 176.600 -0.028 0.000 0.993 125 K CA 0.353 56.667 56.287 0.046 0.000 1.030 125 K CB 0.557 33.142 32.500 0.142 0.000 0.891 125 K HN 0.602 nan 8.250 nan 0.000 0.488 126 A N 0.000 122.779 122.820 -0.068 0.000 2.254 126 A HA 0.000 4.323 4.320 0.005 0.000 0.244 126 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 126 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486