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 3erw_1_F DATA FIRST_RESID 34 DATA SEQUENCE PAVFLXKTIE GEDISIPNKG QKTILHFWTS WCPPCKKELP QFQSFYDAHP DATA SEQUENCE SDSVKLVTVN LVNSEQNQQV VEDFIKANKL TFPIVLDSKG ELXKEYHIIT DATA SEQUENCE IPTSFLLNEK GEIEKTKIGP XTAEQLKEWT E 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 34 P HA 0.000 nan 4.420 nan 0.000 0.216 34 P C 0.000 177.226 177.300 -0.124 0.000 1.155 34 P CA 0.000 63.048 63.100 -0.087 0.000 0.800 34 P CB 0.000 31.664 31.700 -0.060 0.000 0.726 35 A N 0.816 123.534 122.820 -0.170 0.000 2.582 35 A HA 0.684 5.004 4.320 -0.000 0.000 0.297 35 A C -1.030 176.320 177.584 -0.390 0.000 1.059 35 A CA -0.386 51.472 52.037 -0.298 0.000 0.705 35 A CB 1.422 20.177 19.000 -0.409 0.000 1.279 35 A HN 1.025 nan 8.150 nan 0.000 0.404 36 V N -0.243 119.456 119.914 -0.359 0.000 2.732 36 V HA 0.955 5.075 4.120 -0.000 0.000 0.310 36 V C -1.005 174.828 176.094 -0.435 0.000 1.053 36 V CA -0.898 61.249 62.300 -0.255 0.000 0.957 36 V CB 1.243 33.034 31.823 -0.053 0.000 1.018 36 V HN 0.723 nan 8.190 nan 0.000 0.452 37 F N 4.123 124.105 119.950 0.054 0.000 2.436 37 F HA 0.752 5.279 4.527 -0.000 0.000 0.340 37 F C 0.189 176.014 175.800 0.042 0.000 1.113 37 F CA -0.541 57.490 58.000 0.051 0.000 1.022 37 F CB 1.611 40.654 39.000 0.072 0.000 1.128 37 F HN 0.415 nan 8.300 nan 0.000 0.466 41 T N 3.186 117.760 114.554 0.032 0.000 2.791 41 T HA 0.031 4.381 4.350 -0.000 0.000 0.323 41 T C 1.494 176.205 174.700 0.018 0.000 1.082 41 T CA -0.017 62.100 62.100 0.028 0.000 1.084 41 T CB 0.327 69.216 68.868 0.036 0.000 0.992 41 T HN 0.484 nan 8.240 nan 0.000 0.547 42 I N 1.487 122.066 120.570 0.015 0.000 2.454 42 I HA -0.059 4.111 4.170 -0.000 0.000 0.254 42 I C 1.772 177.891 176.117 0.004 0.000 1.156 42 I CA 1.473 62.779 61.300 0.010 0.000 1.433 42 I CB -0.272 37.737 38.000 0.015 0.000 1.082 42 I HN 0.637 nan 8.210 nan 0.000 0.432 43 E N -0.072 120.129 120.200 0.001 0.000 2.445 43 E HA 0.294 4.644 4.350 -0.000 0.000 0.189 43 E C 1.569 178.176 176.600 0.011 0.000 1.069 43 E CA 0.654 57.054 56.400 -0.001 0.000 0.871 43 E CB -0.276 29.419 29.700 -0.008 0.000 0.991 43 E HN 0.420 nan 8.360 nan 0.000 0.481 44 G N 1.076 109.885 108.800 0.015 0.000 2.253 44 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.251 44 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.251 44 G C 0.276 175.191 174.900 0.025 0.000 0.998 44 G CA 0.225 45.336 45.100 0.018 0.000 0.621 44 G HN 0.419 nan 8.290 nan 0.000 0.524 45 E N 1.349 121.568 120.200 0.031 0.000 2.413 45 E HA 0.238 4.588 4.350 -0.000 0.000 0.263 45 E C -0.804 175.821 176.600 0.043 0.000 1.015 45 E CA -0.218 56.206 56.400 0.040 0.000 0.916 45 E CB 0.231 29.961 29.700 0.051 0.000 0.947 45 E HN 0.227 nan 8.360 nan 0.000 0.440 46 D N 4.068 124.495 120.400 0.044 0.000 2.316 46 D HA 0.225 4.865 4.640 -0.000 0.000 0.245 46 D C -0.407 175.928 176.300 0.058 0.000 1.171 46 D CA -0.153 53.875 54.000 0.047 0.000 0.856 46 D CB 0.623 41.447 40.800 0.041 0.000 1.090 46 D HN 0.236 nan 8.370 nan 0.000 0.476 47 I N 1.294 121.903 120.570 0.065 0.000 2.693 47 I HA 0.278 4.448 4.170 -0.000 0.000 0.303 47 I C 0.297 176.467 176.117 0.089 0.000 1.025 47 I CA -0.830 60.516 61.300 0.077 0.000 1.086 47 I CB 1.840 39.885 38.000 0.075 0.000 1.268 47 I HN 0.278 nan 8.210 nan 0.000 0.440 48 S N 5.215 120.975 115.700 0.099 0.000 2.632 48 S HA 0.869 5.339 4.470 -0.000 0.000 0.289 48 S C -0.861 173.827 174.600 0.147 0.000 1.115 48 S CA -0.694 57.580 58.200 0.122 0.000 0.889 48 S CB 1.842 65.100 63.200 0.097 0.000 1.116 48 S HN 0.330 nan 8.310 nan 0.000 0.486 49 I N 1.639 122.337 120.570 0.214 0.000 2.531 49 I HA 0.384 4.554 4.170 -0.000 0.000 0.283 49 I C -2.812 173.490 176.117 0.309 0.000 1.083 49 I CA -2.044 59.403 61.300 0.246 0.000 1.071 49 I CB 2.390 40.538 38.000 0.245 0.000 1.210 49 I HN 0.447 nan 8.210 nan 0.000 0.450 50 P HA 0.126 nan 4.420 nan 0.000 0.277 50 P C -0.817 176.552 177.300 0.114 0.000 1.271 50 P CA -0.548 62.640 63.100 0.147 0.000 0.795 50 P CB 0.653 32.424 31.700 0.119 0.000 1.101 51 N N 0.822 119.582 118.700 0.100 0.000 2.518 51 N HA 0.039 4.779 4.740 -0.000 0.000 0.283 51 N C -0.186 175.365 175.510 0.069 0.000 1.119 51 N CA -0.283 52.819 53.050 0.087 0.000 0.983 51 N CB 0.489 39.030 38.487 0.091 0.000 1.139 51 N HN 0.276 nan 8.380 nan 0.000 0.465 52 K N 2.276 122.712 120.400 0.060 0.000 2.466 52 K HA -0.037 4.283 4.320 -0.000 0.000 0.278 52 K C 0.600 177.227 176.600 0.045 0.000 1.048 52 K CA 0.794 57.109 56.287 0.046 0.000 1.088 52 K CB -0.381 32.144 32.500 0.041 0.000 0.884 52 K HN 0.740 nan 8.250 nan 0.000 0.478 53 G N 3.453 112.276 108.800 0.038 0.000 2.421 53 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.300 53 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.300 53 G C -0.322 174.602 174.900 0.041 0.000 0.974 53 G CA 1.024 46.145 45.100 0.035 0.000 1.062 53 G HN 0.715 nan 8.290 nan 0.000 0.514 54 Q N -1.682 118.146 119.800 0.048 0.000 2.594 54 Q HA 0.417 4.757 4.340 -0.000 0.000 0.278 54 Q C -0.585 175.451 176.000 0.061 0.000 0.961 54 Q CA -0.970 54.866 55.803 0.054 0.000 0.844 54 Q CB 1.343 30.119 28.738 0.064 0.000 1.475 54 Q HN 0.261 nan 8.270 nan 0.000 0.389 55 K N 0.573 121.010 120.400 0.062 0.000 2.154 55 K HA 0.501 4.821 4.320 -0.000 0.000 0.264 55 K C -1.112 175.544 176.600 0.093 0.000 1.008 55 K CA 0.141 56.467 56.287 0.065 0.000 0.937 55 K CB 1.172 33.703 32.500 0.052 0.000 1.002 55 K HN 0.512 nan 8.250 nan 0.000 0.469 56 T N 2.893 117.508 114.554 0.100 0.000 2.848 56 T HA 0.410 4.760 4.350 -0.000 0.000 0.285 56 T C -0.336 174.460 174.700 0.160 0.000 0.995 56 T CA -0.628 61.551 62.100 0.132 0.000 0.970 56 T CB 0.650 69.591 68.868 0.121 0.000 0.976 56 T HN 0.364 nan 8.240 nan 0.000 0.441 57 I N 3.722 124.424 120.570 0.219 0.000 2.297 57 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 57 I C -0.644 175.629 176.117 0.261 0.000 1.033 57 I CA -0.757 60.717 61.300 0.290 0.000 1.253 57 I CB 0.956 39.174 38.000 0.363 0.000 1.396 57 I HN 0.293 nan 8.210 nan 0.000 0.476 58 L N 7.915 129.292 121.223 0.256 0.000 2.282 58 L HA 0.450 4.790 4.340 -0.000 0.000 0.288 58 L C -0.706 176.293 176.870 0.215 0.000 1.033 58 L CA -0.092 54.833 54.840 0.142 0.000 0.807 58 L CB 0.772 42.856 42.059 0.042 0.000 1.209 58 L HN 0.466 nan 8.230 nan 0.000 0.423 59 H N 4.063 123.064 119.070 -0.115 0.000 2.589 59 H HA 0.577 5.133 4.556 -0.000 0.000 0.351 59 H C -1.732 173.454 175.328 -0.237 0.000 1.074 59 H CA -0.601 55.366 56.048 -0.135 0.000 1.203 59 H CB 1.049 30.566 29.762 -0.409 0.000 1.558 59 H HN 0.469 nan 8.280 nan 0.000 0.522 60 F N 5.985 125.648 119.950 -0.478 0.000 2.458 60 F HA 0.423 4.950 4.527 -0.000 0.000 0.336 60 F C -0.618 174.920 175.800 -0.437 0.000 1.114 60 F CA -0.347 57.435 58.000 -0.364 0.000 0.987 60 F CB 1.082 39.968 39.000 -0.190 0.000 1.130 60 F HN 0.542 nan 8.300 nan 0.000 0.458 61 W N 1.357 122.438 121.300 -0.365 0.000 3.005 61 W HA 0.671 5.331 4.660 -0.000 0.000 0.343 61 W C -1.853 174.483 176.519 -0.306 0.000 1.243 61 W CA -1.086 56.040 57.345 -0.365 0.000 1.186 61 W CB 0.872 30.097 29.460 -0.391 0.000 1.453 61 W HN 0.582 nan 8.180 nan 0.000 0.575 62 T N -2.039 112.370 114.554 -0.241 0.000 2.901 62 T HA 0.390 4.740 4.350 -0.000 0.000 0.293 62 T C 0.817 175.367 174.700 -0.249 0.000 1.084 62 T CA 0.142 61.945 62.100 -0.494 0.000 1.008 62 T CB 1.657 70.030 68.868 -0.825 0.000 1.170 62 T HN 0.651 nan 8.240 nan 0.000 0.509 63 S N 0.105 115.569 115.700 -0.394 0.000 2.406 63 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 63 S C 1.728 176.128 174.600 -0.334 0.000 1.020 63 S CA 0.481 58.278 58.200 -0.671 0.000 0.965 63 S CB -0.738 61.782 63.200 -1.134 0.000 0.798 63 S HN 0.909 nan 8.310 nan 0.000 0.488 64 W N 0.791 121.998 121.300 -0.155 0.000 2.737 64 W HA 0.374 5.034 4.660 -0.000 0.000 0.262 64 W C 0.783 177.300 176.519 -0.003 0.000 1.282 64 W CA -0.677 56.636 57.345 -0.054 0.000 1.386 64 W CB -1.260 28.172 29.460 -0.047 0.000 1.099 64 W HN 0.274 nan 8.180 nan 0.000 0.621 65 C N 6.049 124.999 119.300 -0.584 0.000 2.601 65 C HA 0.030 4.490 4.460 -0.000 0.000 0.405 65 C C -0.257 174.679 174.990 -0.089 0.000 1.441 65 C CA -1.018 57.729 59.018 -0.452 0.000 1.555 65 C CB -0.012 27.370 27.740 -0.597 0.000 2.450 65 C HN 0.033 nan 8.230 nan 0.000 0.614 66 P HA -0.064 nan 4.420 nan 0.000 0.215 66 P C -1.537 175.784 177.300 0.037 0.000 1.157 66 P CA 2.070 65.207 63.100 0.061 0.000 0.868 66 P CB -0.748 31.001 31.700 0.082 0.000 0.788 67 P HA -0.062 nan 4.420 nan 0.000 0.219 67 P C 1.194 178.510 177.300 0.027 0.000 1.150 67 P CA 1.125 64.235 63.100 0.018 0.000 0.814 67 P CB -0.538 31.168 31.700 0.009 0.000 0.787 68 C N -0.257 119.051 119.300 0.014 0.000 2.453 68 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 68 C C 2.630 177.649 174.990 0.049 0.000 1.262 68 C CA 0.810 59.853 59.018 0.043 0.000 1.718 68 C CB -1.350 26.413 27.740 0.038 0.000 2.031 68 C HN 0.253 nan 8.230 nan 0.000 0.480 69 K N 1.362 121.802 120.400 0.066 0.000 2.059 69 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 69 K C 1.994 178.657 176.600 0.104 0.000 1.050 69 K CA 2.004 58.373 56.287 0.137 0.000 0.927 69 K CB -0.136 32.456 32.500 0.154 0.000 0.714 69 K HN 0.674 nan 8.250 nan 0.000 0.447 70 K N -0.385 120.056 120.400 0.069 0.000 2.418 70 K HA -0.065 4.255 4.320 -0.000 0.000 0.195 70 K C 1.652 178.272 176.600 0.033 0.000 1.035 70 K CA 1.056 57.371 56.287 0.048 0.000 1.003 70 K CB 0.300 32.821 32.500 0.036 0.000 0.793 70 K HN 0.180 nan 8.250 nan 0.000 0.494 71 E N 0.618 120.842 120.200 0.039 0.000 2.340 71 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 71 E C 1.505 178.149 176.600 0.073 0.000 0.996 71 E CA -0.010 56.417 56.400 0.045 0.000 0.869 71 E CB 0.222 29.964 29.700 0.070 0.000 0.835 71 E HN 0.167 nan 8.360 nan 0.000 0.493 72 L N 1.348 122.589 121.223 0.030 0.000 2.079 72 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 72 L C -0.848 176.085 176.870 0.105 0.000 1.081 72 L CA 1.648 56.493 54.840 0.008 0.000 0.752 72 L CB -1.600 40.443 42.059 -0.027 0.000 0.896 72 L HN 0.170 nan 8.230 nan 0.000 0.433 73 P HA -0.146 nan 4.420 nan 0.000 0.221 73 P C 1.643 178.975 177.300 0.053 0.000 1.150 73 P CA 0.759 63.903 63.100 0.073 0.000 0.800 73 P CB 0.172 31.893 31.700 0.034 0.000 0.787 74 Q N -1.299 118.506 119.800 0.009 0.000 2.084 74 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 74 Q C 1.715 177.613 176.000 -0.170 0.000 0.978 74 Q CA 1.728 57.472 55.803 -0.098 0.000 0.844 74 Q CB -0.986 27.649 28.738 -0.172 0.000 0.898 74 Q HN 0.218 nan 8.270 nan 0.000 0.426 75 F N -0.706 119.102 119.950 -0.238 0.000 2.259 75 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 75 F C 2.375 178.096 175.800 -0.133 0.000 1.088 75 F CA 0.917 58.707 58.000 -0.350 0.000 1.358 75 F CB -0.082 38.371 39.000 -0.912 0.000 1.040 75 F HN 0.130 nan 8.300 nan 0.000 0.505 76 Q N 0.325 120.265 119.800 0.234 0.000 2.050 76 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 76 Q C 2.465 178.625 176.000 0.266 0.000 0.980 76 Q CA 2.149 58.200 55.803 0.413 0.000 0.840 76 Q CB -0.673 28.270 28.738 0.343 0.000 0.898 76 Q HN 0.242 nan 8.270 nan 0.000 0.424 77 S N -0.776 115.015 115.700 0.152 0.000 2.353 77 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 77 S C 1.811 176.473 174.600 0.103 0.000 1.035 77 S CA 1.393 59.650 58.200 0.095 0.000 1.025 77 S CB -0.763 62.462 63.200 0.043 0.000 0.902 77 S HN 0.553 nan 8.310 nan 0.000 0.440 78 F N 1.206 121.121 119.950 -0.059 0.000 2.095 78 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 78 F C 2.068 177.885 175.800 0.029 0.000 1.104 78 F CA 1.929 59.878 58.000 -0.085 0.000 1.232 78 F CB -1.145 37.710 39.000 -0.241 0.000 0.987 78 F HN 0.413 nan 8.300 nan 0.000 0.475 79 Y N 1.346 121.498 120.300 -0.247 0.000 2.181 79 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 79 Y C 2.202 178.037 175.900 -0.109 0.000 1.146 79 Y CA 2.147 60.105 58.100 -0.235 0.000 1.164 79 Y CB -0.788 37.729 38.460 0.094 0.000 0.982 79 Y HN 0.091 nan 8.280 nan 0.000 0.515 80 D N -0.124 120.273 120.400 -0.005 0.000 2.144 80 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 80 D C 2.169 178.401 176.300 -0.114 0.000 0.978 80 D CA 1.378 55.340 54.000 -0.063 0.000 0.833 80 D CB -0.423 40.402 40.800 0.042 0.000 0.961 80 D HN 0.468 nan 8.370 nan 0.000 0.470 81 A N -0.132 122.624 122.820 -0.106 0.000 2.067 81 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 81 A C 0.540 178.067 177.584 -0.095 0.000 1.156 81 A CA 0.825 52.811 52.037 -0.085 0.000 0.683 81 A CB -0.671 18.297 19.000 -0.052 0.000 0.808 81 A HN 0.389 nan 8.150 nan 0.000 0.455 82 H N -0.830 118.028 119.070 -0.352 0.000 2.496 82 H HA -0.108 4.448 4.556 -0.000 0.000 0.323 82 H C -1.763 173.432 175.328 -0.221 0.000 1.054 82 H CA 0.397 56.229 56.048 -0.360 0.000 1.095 82 H CB -1.259 28.319 29.762 -0.308 0.000 1.595 82 H HN 0.333 nan 8.280 nan 0.000 0.388 83 P HA -0.061 nan 4.420 nan 0.000 0.216 83 P C 0.166 177.333 177.300 -0.222 0.000 1.153 83 P CA 1.504 64.501 63.100 -0.171 0.000 0.848 83 P CB 0.471 32.160 31.700 -0.019 0.000 0.787 84 S N -1.571 113.910 115.700 -0.365 0.000 2.542 84 S HA 0.276 4.746 4.470 -0.000 0.000 0.293 84 S C 0.115 174.480 174.600 -0.391 0.000 1.089 84 S CA -0.687 57.359 58.200 -0.257 0.000 0.961 84 S CB 0.919 64.072 63.200 -0.079 0.000 1.062 84 S HN -0.165 nan 8.310 nan 0.000 0.483 85 D N 1.271 121.585 120.400 -0.142 0.000 2.392 85 D HA 0.096 4.736 4.640 -0.000 0.000 0.206 85 D C 1.215 177.527 176.300 0.020 0.000 1.046 85 D CA 0.551 54.548 54.000 -0.005 0.000 0.865 85 D CB 0.375 41.217 40.800 0.069 0.000 0.969 85 D HN 0.540 nan 8.370 nan 0.000 0.509 86 S N -0.401 115.302 115.700 0.005 0.000 2.577 86 S HA 0.219 4.689 4.470 -0.000 0.000 0.219 86 S C 0.465 175.092 174.600 0.044 0.000 0.962 86 S CA -0.421 57.796 58.200 0.029 0.000 0.921 86 S CB 0.696 63.911 63.200 0.025 0.000 0.789 86 S HN -0.158 nan 8.310 nan 0.000 0.497 87 V N 1.764 121.706 119.914 0.046 0.000 2.588 87 V HA 0.515 4.635 4.120 -0.000 0.000 0.304 87 V C -0.534 175.631 176.094 0.118 0.000 1.042 87 V CA -0.751 61.605 62.300 0.092 0.000 0.877 87 V CB 2.102 34.003 31.823 0.129 0.000 0.996 87 V HN 0.105 nan 8.190 nan 0.000 0.425 88 K N 3.568 124.058 120.400 0.150 0.000 2.307 88 K HA 0.512 4.832 4.320 -0.000 0.000 0.263 88 K C -1.176 175.560 176.600 0.227 0.000 0.973 88 K CA -0.805 55.588 56.287 0.177 0.000 0.846 88 K CB 1.807 34.396 32.500 0.148 0.000 1.100 88 K HN 0.580 nan 8.250 nan 0.000 0.438 89 L N 5.643 127.036 121.223 0.285 0.000 2.283 89 L HA 0.291 4.631 4.340 -0.000 0.000 0.287 89 L C -0.709 176.305 176.870 0.239 0.000 1.073 89 L CA -0.294 54.741 54.840 0.324 0.000 0.822 89 L CB 0.972 43.303 42.059 0.454 0.000 1.186 89 L HN 0.286 nan 8.230 nan 0.000 0.436 90 V N 4.214 124.235 119.914 0.179 0.000 2.604 90 V HA 0.691 4.811 4.120 -0.000 0.000 0.305 90 V C -0.340 175.790 176.094 0.059 0.000 1.043 90 V CA 0.023 62.391 62.300 0.113 0.000 0.888 90 V CB 2.056 33.920 31.823 0.068 0.000 0.995 90 V HN 0.840 nan 8.190 nan 0.000 0.429 91 T N 5.480 120.085 114.554 0.084 0.000 2.829 91 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 91 T C -0.846 173.868 174.700 0.022 0.000 0.999 91 T CA -0.292 61.878 62.100 0.117 0.000 0.983 91 T CB 1.490 70.565 68.868 0.346 0.000 0.968 91 T HN 0.748 nan 8.240 nan 0.000 0.446 92 V N 5.293 125.074 119.914 -0.221 0.000 2.350 92 V HA 0.402 4.522 4.120 -0.000 0.000 0.285 92 V C 0.340 176.064 176.094 -0.617 0.000 1.014 92 V CA -1.161 60.870 62.300 -0.448 0.000 0.831 92 V CB 1.332 32.625 31.823 -0.884 0.000 1.000 92 V HN 0.797 nan 8.190 nan 0.000 0.433 93 N N 4.780 123.079 118.700 -0.668 0.000 2.488 93 N HA 0.261 5.001 4.740 -0.000 0.000 0.274 93 N C -0.412 174.772 175.510 -0.543 0.000 1.111 93 N CA -0.474 51.953 53.050 -1.038 0.000 0.974 93 N CB 1.249 39.154 38.487 -0.970 0.000 1.089 93 N HN 0.640 nan 8.380 nan 0.000 0.465 94 L N 5.076 126.010 121.223 -0.482 0.000 2.384 94 L HA 0.085 4.424 4.340 -0.000 0.000 0.258 94 L C 1.827 178.586 176.870 -0.186 0.000 1.266 94 L CA -0.309 54.396 54.840 -0.226 0.000 1.162 94 L CB 0.549 42.520 42.059 -0.147 0.000 1.375 94 L HN 0.456 nan 8.230 nan 0.000 0.420 95 V N 2.969 122.780 119.914 -0.171 0.000 2.490 95 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 95 V C 1.762 177.827 176.094 -0.049 0.000 1.061 95 V CA 2.211 64.439 62.300 -0.121 0.000 1.064 95 V CB -0.199 31.562 31.823 -0.103 0.000 0.670 95 V HN 0.841 nan 8.190 nan 0.000 0.461 96 N N -0.335 118.345 118.700 -0.034 0.000 2.550 96 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 96 N C 1.198 176.721 175.510 0.021 0.000 1.110 96 N CA 0.895 53.941 53.050 -0.007 0.000 0.912 96 N CB 0.016 38.499 38.487 -0.007 0.000 0.968 96 N HN 0.375 nan 8.380 nan 0.000 0.448 97 S N -0.010 115.719 115.700 0.048 0.000 2.582 97 S HA 0.150 4.620 4.470 -0.000 0.000 0.234 97 S C -0.035 174.727 174.600 0.269 0.000 0.961 97 S CA 0.030 58.323 58.200 0.155 0.000 0.953 97 S CB 0.290 63.611 63.200 0.202 0.000 0.800 97 S HN 0.220 nan 8.310 nan 0.000 0.471 98 E N 0.685 120.963 120.200 0.129 0.000 2.249 98 E HA 0.275 4.625 4.350 -0.000 0.000 0.263 98 E C 0.565 177.183 176.600 0.029 0.000 0.950 98 E CA -0.580 55.895 56.400 0.125 0.000 0.827 98 E CB 0.736 30.464 29.700 0.048 0.000 1.220 98 E HN -0.102 nan 8.360 nan 0.000 0.411 99 Q N 1.170 120.974 119.800 0.007 0.000 2.029 99 Q HA -0.217 4.123 4.340 -0.000 0.000 0.209 99 Q C 0.105 176.101 176.000 -0.007 0.000 0.999 99 Q CA 2.284 58.075 55.803 -0.019 0.000 0.857 99 Q CB -0.004 28.729 28.738 -0.010 0.000 0.926 99 Q HN 0.688 nan 8.270 nan 0.000 0.415 100 N N -3.972 114.731 118.700 0.005 0.000 3.308 100 N HA 0.065 4.805 4.740 -0.000 0.000 0.276 100 N C -0.286 175.226 175.510 0.004 0.000 1.533 100 N CA -0.208 52.844 53.050 0.002 0.000 0.878 100 N CB -0.051 38.438 38.487 0.003 0.000 1.566 100 N HN -0.012 nan 8.380 nan 0.000 0.546 101 Q N -1.145 118.655 119.800 0.000 0.000 2.172 101 Q HA -0.131 4.208 4.340 -0.000 0.000 0.200 101 Q C 1.359 177.370 176.000 0.017 0.000 0.964 101 Q CA 1.420 57.223 55.803 -0.001 0.000 0.855 101 Q CB -0.013 28.722 28.738 -0.004 0.000 0.918 101 Q HN 0.617 nan 8.270 nan 0.000 0.444 102 Q N 0.096 119.909 119.800 0.022 0.000 2.084 102 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 102 Q C 1.928 177.960 176.000 0.055 0.000 0.978 102 Q CA 1.805 57.628 55.803 0.033 0.000 0.844 102 Q CB -0.385 28.369 28.738 0.027 0.000 0.898 102 Q HN 0.316 nan 8.270 nan 0.000 0.426 103 V N -0.492 119.455 119.914 0.056 0.000 2.282 103 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 103 V C 2.268 178.440 176.094 0.129 0.000 1.057 103 V CA 1.784 64.136 62.300 0.085 0.000 1.032 103 V CB -0.668 31.196 31.823 0.068 0.000 0.645 103 V HN 0.271 nan 8.190 nan 0.000 0.447 104 V N -0.583 119.385 119.914 0.089 0.000 2.261 104 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 104 V C 2.418 178.623 176.094 0.184 0.000 1.047 104 V CA 2.198 64.568 62.300 0.116 0.000 1.015 104 V CB -0.755 31.070 31.823 0.004 0.000 0.642 104 V HN 0.504 nan 8.190 nan 0.000 0.446 105 E N 0.562 120.827 120.200 0.108 0.000 2.086 105 E HA -0.273 4.077 4.350 -0.000 0.000 0.205 105 E C 1.912 178.576 176.600 0.107 0.000 1.027 105 E CA 2.097 58.552 56.400 0.091 0.000 0.830 105 E CB -0.380 29.352 29.700 0.054 0.000 0.751 105 E HN 0.638 nan 8.360 nan 0.000 0.456 106 D N -0.794 119.676 120.400 0.116 0.000 2.117 106 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 106 D C 1.772 178.150 176.300 0.131 0.000 0.987 106 D CA 0.782 54.844 54.000 0.103 0.000 0.829 106 D CB -0.491 40.369 40.800 0.101 0.000 0.961 106 D HN 0.176 nan 8.370 nan 0.000 0.460 107 F N 1.335 121.322 119.950 0.061 0.000 2.095 107 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 107 F C 2.196 178.033 175.800 0.062 0.000 1.104 107 F CA 1.252 59.301 58.000 0.081 0.000 1.232 107 F CB -0.221 38.861 39.000 0.137 0.000 0.987 107 F HN -0.135 nan 8.300 nan 0.000 0.475 108 I N 0.233 120.941 120.570 0.229 0.000 2.179 108 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 108 I C 2.545 178.613 176.117 -0.081 0.000 1.088 108 I CA 1.702 63.043 61.300 0.068 0.000 1.357 108 I CB -0.591 37.482 38.000 0.122 0.000 1.051 108 I HN 0.128 nan 8.210 nan 0.000 0.409 109 K N 1.147 121.526 120.400 -0.035 0.000 1.991 109 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 109 K C 2.232 178.778 176.600 -0.091 0.000 1.049 109 K CA 1.724 57.979 56.287 -0.053 0.000 0.932 109 K CB -0.205 32.285 32.500 -0.016 0.000 0.717 109 K HN 0.290 nan 8.250 nan 0.000 0.441 110 A N 1.386 124.144 122.820 -0.103 0.000 1.940 110 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 110 A C 1.537 179.008 177.584 -0.190 0.000 1.176 110 A CA 1.681 53.643 52.037 -0.124 0.000 0.631 110 A CB -0.439 18.499 19.000 -0.104 0.000 0.814 110 A HN 0.441 nan 8.150 nan 0.000 0.446 111 N N -0.302 118.210 118.700 -0.313 0.000 2.322 111 N HA 0.029 4.769 4.740 -0.000 0.000 0.194 111 N C -0.615 174.766 175.510 -0.214 0.000 1.126 111 N CA 0.227 53.082 53.050 -0.325 0.000 0.845 111 N CB 0.118 38.261 38.487 -0.573 0.000 0.976 111 N HN 0.409 nan 8.380 nan 0.000 0.475 112 K N 0.742 121.038 120.400 -0.173 0.000 3.156 112 K HA -0.176 4.144 4.320 -0.000 0.000 0.266 112 K C -0.865 175.636 176.600 -0.164 0.000 0.966 112 K CA 0.309 56.517 56.287 -0.131 0.000 0.719 112 K CB -1.148 31.301 32.500 -0.084 0.000 1.333 112 K HN 0.078 nan 8.250 nan 0.000 0.468 113 L N 0.572 121.641 121.223 -0.255 0.000 2.361 113 L HA 0.069 4.409 4.340 -0.000 0.000 0.278 113 L C 1.531 178.085 176.870 -0.527 0.000 1.113 113 L CA 0.895 55.452 54.840 -0.471 0.000 0.849 113 L CB 1.145 42.860 42.059 -0.572 0.000 1.155 113 L HN 0.124 nan 8.230 nan 0.000 0.452 114 T N 2.736 116.961 114.554 -0.549 0.000 2.975 114 T HA 0.203 4.553 4.350 -0.000 0.000 0.257 114 T C 0.444 174.841 174.700 -0.506 0.000 1.003 114 T CA -0.201 61.701 62.100 -0.329 0.000 0.932 114 T CB -0.039 68.805 68.868 -0.039 0.000 1.087 114 T HN 0.320 nan 8.240 nan 0.000 0.512 115 F N 1.717 121.328 119.950 -0.564 0.000 2.435 115 F HA 0.532 5.059 4.527 -0.000 0.000 0.316 115 F C -2.724 172.831 175.800 -0.408 0.000 1.220 115 F CA -3.153 54.242 58.000 -1.008 0.000 1.241 115 F CB -1.016 37.546 39.000 -0.730 0.000 1.234 115 F HN -0.248 nan 8.300 nan 0.000 0.569 116 P HA 0.205 nan 4.420 nan 0.000 0.266 116 P C -0.705 176.689 177.300 0.157 0.000 1.215 116 P CA 0.430 63.565 63.100 0.058 0.000 0.763 116 P CB 0.380 32.143 31.700 0.105 0.000 0.806 117 I N 3.491 124.120 120.570 0.098 0.000 2.406 117 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 117 I C -0.251 175.904 176.117 0.063 0.000 0.999 117 I CA -0.958 60.436 61.300 0.156 0.000 1.124 117 I CB 2.101 40.222 38.000 0.202 0.000 1.289 117 I HN -0.023 nan 8.210 nan 0.000 0.441 118 V N 6.921 126.847 119.914 0.019 0.000 2.513 118 V HA 0.390 4.510 4.120 -0.000 0.000 0.299 118 V C -0.328 175.707 176.094 -0.098 0.000 1.035 118 V CA -0.705 61.572 62.300 -0.038 0.000 0.889 118 V CB 2.104 33.893 31.823 -0.057 0.000 0.988 118 V HN 0.348 nan 8.190 nan 0.000 0.440 119 L N 3.881 125.055 121.223 -0.082 0.000 2.276 119 L HA 0.392 4.732 4.340 -0.000 0.000 0.286 119 L C 0.414 177.230 176.870 -0.090 0.000 1.061 119 L CA -0.007 54.766 54.840 -0.111 0.000 0.807 119 L CB 0.814 42.828 42.059 -0.076 0.000 1.177 119 L HN 0.586 nan 8.230 nan 0.000 0.429 120 D N 0.965 121.301 120.400 -0.107 0.000 2.688 120 D HA 0.081 4.721 4.640 -0.000 0.000 0.228 120 D C 0.998 177.276 176.300 -0.037 0.000 1.116 120 D CA 0.297 54.261 54.000 -0.059 0.000 1.023 120 D CB 0.417 41.198 40.800 -0.033 0.000 1.100 120 D HN 0.500 nan 8.370 nan 0.000 0.487 121 S N 0.942 116.626 115.700 -0.026 0.000 2.382 121 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 121 S C 1.652 176.251 174.600 -0.001 0.000 1.027 121 S CA 0.792 58.984 58.200 -0.015 0.000 0.991 121 S CB 0.203 63.399 63.200 -0.008 0.000 0.823 121 S HN 0.335 nan 8.310 nan 0.000 0.469 122 K N 0.233 120.640 120.400 0.012 0.000 2.367 122 K HA 0.263 4.583 4.320 -0.000 0.000 0.194 122 K C 1.310 177.924 176.600 0.023 0.000 1.027 122 K CA 0.617 56.917 56.287 0.022 0.000 1.075 122 K CB -0.113 32.410 32.500 0.039 0.000 0.845 122 K HN 0.432 nan 8.250 nan 0.000 0.529 123 G N 1.828 110.637 108.800 0.016 0.000 2.148 123 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 123 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 123 G C 0.728 175.641 174.900 0.022 0.000 0.981 123 G CA 0.729 45.837 45.100 0.013 0.000 0.670 123 G HN 0.431 nan 8.290 nan 0.000 0.528 124 E N -0.935 119.291 120.200 0.044 0.000 2.158 124 E HA 0.163 4.513 4.350 -0.000 0.000 0.191 124 E C 1.516 178.140 176.600 0.040 0.000 0.982 124 E CA 0.072 56.523 56.400 0.085 0.000 0.823 124 E CB 0.141 29.954 29.700 0.188 0.000 0.766 124 E HN 0.399 nan 8.360 nan 0.000 0.468 128 E N 0.291 120.379 120.200 -0.187 0.000 2.110 128 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 128 E C 0.818 176.996 176.600 -0.703 0.000 0.988 128 E CA 1.813 58.011 56.400 -0.338 0.000 0.804 128 E CB -0.048 29.624 29.700 -0.047 0.000 0.745 128 E HN 0.510 nan 8.360 nan 0.000 0.458 129 Y N -0.639 119.424 120.300 -0.394 0.000 2.485 129 Y HA 0.234 4.784 4.550 -0.000 0.000 0.260 129 Y C -0.346 175.420 175.900 -0.223 0.000 1.173 129 Y CA 0.326 58.201 58.100 -0.376 0.000 1.252 129 Y CB -0.176 38.045 38.460 -0.399 0.000 1.123 129 Y HN 0.127 nan 8.280 nan 0.000 0.524 130 H N -0.647 118.407 119.070 -0.027 0.000 2.677 130 H HA -0.155 4.401 4.556 -0.000 0.000 0.321 130 H C -0.544 174.768 175.328 -0.025 0.000 1.171 130 H CA 0.013 56.048 56.048 -0.021 0.000 1.139 130 H CB -1.571 28.190 29.762 -0.001 0.000 1.515 130 H HN 0.097 nan 8.280 nan 0.000 0.423 131 I N 1.831 122.371 120.570 -0.049 0.000 2.379 131 I HA -0.033 4.137 4.170 -0.000 0.000 0.290 131 I C 1.343 177.422 176.117 -0.063 0.000 1.063 131 I CA 0.173 61.395 61.300 -0.130 0.000 1.351 131 I CB 0.492 38.234 38.000 -0.431 0.000 1.410 131 I HN 0.436 nan 8.210 nan 0.000 0.505 132 I N 4.000 124.556 120.570 -0.023 0.000 4.456 132 I HA 0.088 4.258 4.170 -0.000 0.000 0.329 132 I C 0.615 176.725 176.117 -0.011 0.000 1.313 132 I CA 0.625 61.922 61.300 -0.006 0.000 1.205 132 I CB 0.261 38.271 38.000 0.016 0.000 1.179 132 I HN 0.388 nan 8.210 nan 0.000 0.419 133 T N 4.558 119.097 114.554 -0.025 0.000 2.893 133 T HA 0.735 5.085 4.350 -0.000 0.000 0.291 133 T C -0.172 174.500 174.700 -0.046 0.000 1.028 133 T CA -0.372 61.714 62.100 -0.024 0.000 0.995 133 T CB 2.755 71.617 68.868 -0.011 0.000 1.051 133 T HN 0.106 nan 8.240 nan 0.000 0.470 134 I N -0.291 120.248 120.570 -0.051 0.000 2.686 134 I HA 0.711 4.881 4.170 -0.000 0.000 0.295 134 I C -3.124 172.966 176.117 -0.044 0.000 1.114 134 I CA -3.212 58.052 61.300 -0.060 0.000 1.038 134 I CB 2.362 40.297 38.000 -0.109 0.000 1.238 134 I HN 0.305 nan 8.210 nan 0.000 0.420 135 P HA 0.375 nan 4.420 nan 0.000 0.277 135 P C -0.856 176.465 177.300 0.034 0.000 1.240 135 P CA -0.091 63.029 63.100 0.034 0.000 0.798 135 P CB 1.078 32.890 31.700 0.186 0.000 0.979 136 T N 0.995 115.569 114.554 0.033 0.000 2.921 136 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 136 T C -0.789 173.934 174.700 0.039 0.000 1.013 136 T CA -0.478 61.602 62.100 -0.033 0.000 0.990 136 T CB 0.926 69.716 68.868 -0.131 0.000 1.023 136 T HN 0.189 nan 8.240 nan 0.000 0.447 137 S N 1.996 117.668 115.700 -0.047 0.000 2.526 137 S HA 0.824 5.294 4.470 -0.000 0.000 0.293 137 S C -1.264 173.305 174.600 -0.051 0.000 1.092 137 S CA -0.750 57.534 58.200 0.140 0.000 0.980 137 S CB 0.899 64.302 63.200 0.338 0.000 1.048 137 S HN 0.532 nan 8.310 nan 0.000 0.483 138 F N 1.204 121.379 119.950 0.376 0.000 2.561 138 F HA 0.544 5.071 4.527 -0.000 0.000 0.321 138 F C -0.253 175.556 175.800 0.016 0.000 1.065 138 F CA -0.959 57.141 58.000 0.167 0.000 0.934 138 F CB 1.140 40.211 39.000 0.118 0.000 1.215 138 F HN 0.238 nan 8.300 nan 0.000 0.471 139 L N 4.450 125.580 121.223 -0.155 0.000 2.276 139 L HA 0.550 4.890 4.340 -0.000 0.000 0.286 139 L C -1.287 175.545 176.870 -0.065 0.000 1.024 139 L CA -0.476 54.209 54.840 -0.259 0.000 0.826 139 L CB 0.840 42.438 42.059 -0.770 0.000 1.211 139 L HN 0.563 nan 8.230 nan 0.000 0.422 140 L N 4.024 125.266 121.223 0.032 0.000 2.325 140 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 140 L C 0.044 176.934 176.870 0.033 0.000 1.023 140 L CA -0.953 53.920 54.840 0.054 0.000 0.811 140 L CB 1.618 43.740 42.059 0.104 0.000 1.249 140 L HN 0.624 nan 8.230 nan 0.000 0.431 141 N N 0.294 119.009 118.700 0.026 0.000 2.366 141 N HA 0.071 4.811 4.740 -0.000 0.000 0.277 141 N C 0.376 175.911 175.510 0.040 0.000 1.275 141 N CA -0.567 52.497 53.050 0.024 0.000 0.964 141 N CB 0.245 38.739 38.487 0.011 0.000 1.167 141 N HN 0.544 nan 8.380 nan 0.000 0.568 142 E N -0.771 119.450 120.200 0.035 0.000 2.333 142 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 142 E C 0.507 177.130 176.600 0.038 0.000 1.007 142 E CA 0.913 57.337 56.400 0.040 0.000 0.845 142 E CB -0.148 29.571 29.700 0.032 0.000 0.766 142 E HN 0.550 nan 8.360 nan 0.000 0.507 143 K N -0.549 119.871 120.400 0.032 0.000 2.374 143 K HA 0.137 4.457 4.320 -0.000 0.000 0.196 143 K C 1.006 177.627 176.600 0.035 0.000 1.023 143 K CA 0.448 56.751 56.287 0.027 0.000 1.103 143 K CB 0.936 33.446 32.500 0.016 0.000 0.848 143 K HN 0.178 nan 8.250 nan 0.000 0.528 144 G N 2.118 110.952 108.800 0.056 0.000 2.159 144 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 144 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 144 G C -0.389 174.552 174.900 0.068 0.000 0.977 144 G CA -0.029 45.121 45.100 0.084 0.000 0.652 144 G HN 0.403 nan 8.290 nan 0.000 0.531 145 E N -0.149 120.077 120.200 0.043 0.000 2.354 145 E HA 0.443 4.793 4.350 -0.000 0.000 0.269 145 E C 0.681 177.306 176.600 0.041 0.000 1.036 145 E CA -0.486 55.932 56.400 0.031 0.000 0.876 145 E CB 1.026 30.736 29.700 0.017 0.000 1.009 145 E HN 0.381 nan 8.360 nan 0.000 0.416 146 I N 3.466 124.065 120.570 0.049 0.000 2.363 146 I HA -0.020 4.150 4.170 -0.000 0.000 0.292 146 I C 1.101 177.239 176.117 0.034 0.000 1.075 146 I CA 0.294 61.639 61.300 0.075 0.000 1.333 146 I CB 0.382 38.461 38.000 0.131 0.000 1.415 146 I HN 0.625 nan 8.210 nan 0.000 0.502 147 E N 5.016 125.202 120.200 -0.024 0.000 2.102 147 E HA 0.060 4.410 4.350 -0.000 0.000 0.190 147 E C -0.035 176.483 176.600 -0.136 0.000 0.971 147 E CA 0.677 57.027 56.400 -0.084 0.000 0.821 147 E CB 0.425 30.046 29.700 -0.132 0.000 0.777 147 E HN 0.460 nan 8.360 nan 0.000 0.460 148 K N 0.973 121.228 120.400 -0.241 0.000 2.422 148 K HA 0.434 4.754 4.320 -0.000 0.000 0.251 148 K C -0.842 175.706 176.600 -0.087 0.000 0.933 148 K CA -0.418 55.693 56.287 -0.294 0.000 0.798 148 K CB 2.239 34.209 32.500 -0.884 0.000 1.238 148 K HN -0.165 nan 8.250 nan 0.000 0.428 149 T N 1.680 116.284 114.554 0.084 0.000 2.881 149 T HA 0.357 4.707 4.350 -0.000 0.000 0.290 149 T C -0.784 174.010 174.700 0.157 0.000 1.000 149 T CA -0.778 61.387 62.100 0.109 0.000 0.978 149 T CB 1.625 70.587 68.868 0.156 0.000 0.997 149 T HN 0.140 nan 8.240 nan 0.000 0.443 150 K N 3.596 124.071 120.400 0.126 0.000 2.545 150 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 150 K C -1.146 175.446 176.600 -0.013 0.000 0.948 150 K CA -0.592 55.760 56.287 0.107 0.000 0.827 150 K CB 1.085 33.656 32.500 0.118 0.000 1.128 150 K HN 0.638 nan 8.250 nan 0.000 0.429 151 I N 2.994 123.558 120.570 -0.011 0.000 2.321 151 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 151 I C 0.727 176.840 176.117 -0.007 0.000 0.998 151 I CA -0.162 61.127 61.300 -0.019 0.000 1.227 151 I CB 1.303 39.297 38.000 -0.010 0.000 1.368 151 I HN 0.799 nan 8.210 nan 0.000 0.466 152 G N 6.675 115.476 108.800 0.001 0.000 2.541 152 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 152 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 152 G C -3.141 171.761 174.900 0.004 0.000 1.286 152 G CA -1.245 43.856 45.100 0.002 0.000 0.894 152 G HN 0.394 nan 8.290 nan 0.000 0.575 156 A N 0.355 122.971 122.820 -0.341 0.000 2.032 156 A HA -0.069 4.250 4.320 -0.000 0.000 0.221 156 A C 2.062 179.490 177.584 -0.261 0.000 1.165 156 A CA 2.502 54.362 52.037 -0.296 0.000 0.645 156 A CB -0.996 17.937 19.000 -0.111 0.000 0.807 156 A HN 0.936 nan 8.150 nan 0.000 0.453 157 E N -0.073 119.992 120.200 -0.225 0.000 2.072 157 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 157 E C 2.171 178.626 176.600 -0.242 0.000 0.982 157 E CA 1.454 57.749 56.400 -0.174 0.000 0.803 157 E CB -0.291 29.332 29.700 -0.129 0.000 0.755 157 E HN 0.733 nan 8.360 nan 0.000 0.453 158 Q N -0.281 119.309 119.800 -0.349 0.000 2.119 158 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 158 Q C 2.279 177.887 176.000 -0.653 0.000 0.972 158 Q CA 1.103 56.630 55.803 -0.459 0.000 0.847 158 Q CB -0.068 28.351 28.738 -0.532 0.000 0.903 158 Q HN 0.303 nan 8.270 nan 0.000 0.433 159 L N 0.751 121.508 121.223 -0.778 0.000 2.046 159 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 159 L C 2.548 179.068 176.870 -0.584 0.000 1.077 159 L CA 1.203 55.442 54.840 -1.001 0.000 0.747 159 L CB -0.346 40.676 42.059 -1.728 0.000 0.896 159 L HN 0.157 nan 8.230 nan 0.000 0.432 160 K N -0.072 120.150 120.400 -0.296 0.000 2.097 160 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 160 K C 2.163 178.778 176.600 0.026 0.000 1.050 160 K CA 1.171 57.473 56.287 0.025 0.000 0.938 160 K CB 0.003 32.535 32.500 0.053 0.000 0.718 160 K HN 0.148 nan 8.250 nan 0.000 0.442 161 E N 0.159 120.341 120.200 -0.031 0.000 2.110 161 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 161 E C 1.549 178.260 176.600 0.184 0.000 0.988 161 E CA 1.030 57.458 56.400 0.047 0.000 0.804 161 E CB -0.163 29.544 29.700 0.011 0.000 0.745 161 E HN 0.392 nan 8.360 nan 0.000 0.458 162 W N 1.135 122.379 121.300 -0.094 0.000 2.387 162 W HA -0.067 4.593 4.660 -0.000 0.000 0.272 162 W C 2.274 178.780 176.519 -0.022 0.000 1.224 162 W CA 1.413 58.718 57.345 -0.067 0.000 1.210 162 W CB -0.869 28.523 29.460 -0.114 0.000 1.125 162 W HN 0.075 nan 8.180 nan 0.000 0.572 163 T N -0.388 114.295 114.554 0.214 0.000 3.014 163 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 163 T C 0.606 175.362 174.700 0.093 0.000 1.078 163 T CA 0.603 62.796 62.100 0.155 0.000 1.135 163 T CB 0.177 69.154 68.868 0.183 0.000 0.895 163 T HN 0.066 nan 8.240 nan 0.000 0.480 164 E N 0.000 120.251 120.200 0.085 0.000 2.725 164 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 164 E CA 0.000 56.432 56.400 0.054 0.000 0.976 164 E CB 0.000 29.729 29.700 0.048 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440