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_E DATA FIRST_RESID 31 DATA SEQUENCE PAVPAVFLXK TIEGEDISIP NKGQKTILHF WTSWCPPCKK ELPQFQSFYD DATA SEQUENCE AHPSDSVKLV TVNLVNSEQN QQVVEDFIKA NKLTFPIVLD SKGELXKEYH DATA SEQUENCE IITIPTSFLL NEKGEIEKTK IGPXTAEQLK EWTE 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 31 P HA 0.000 nan 4.420 nan 0.000 0.216 31 P C 0.000 177.203 177.300 -0.162 0.000 1.155 31 P CA 0.000 62.899 63.100 -0.335 0.000 0.800 31 P CB 0.000 31.387 31.700 -0.521 0.000 0.726 32 A N 0.736 123.412 122.820 -0.241 0.000 1.884 32 A HA 0.069 4.389 4.320 0.000 0.000 0.219 32 A C 0.774 178.324 177.584 -0.056 0.000 1.197 32 A CA 1.930 53.926 52.037 -0.067 0.000 0.637 32 A CB -0.415 18.494 19.000 -0.153 0.000 0.827 32 A HN 0.363 nan 8.150 nan 0.000 0.450 33 V N -0.328 119.523 119.914 -0.104 0.000 2.823 33 V HA 0.416 4.537 4.120 0.000 0.000 0.312 33 V C -2.797 173.236 176.094 -0.102 0.000 1.072 33 V CA -1.810 60.441 62.300 -0.082 0.000 0.937 33 V CB 1.885 33.662 31.823 -0.076 0.000 1.013 33 V HN 0.164 nan 8.190 nan 0.000 0.430 34 P HA 0.574 nan 4.420 nan 0.000 0.281 34 P C -0.901 176.326 177.300 -0.122 0.000 1.286 34 P CA 0.090 63.139 63.100 -0.086 0.000 0.772 34 P CB 0.796 32.461 31.700 -0.059 0.000 0.862 35 A N 2.814 125.534 122.820 -0.167 0.000 2.582 35 A HA 0.552 4.872 4.320 0.000 0.000 0.297 35 A C -0.803 176.555 177.584 -0.375 0.000 1.059 35 A CA -0.632 51.230 52.037 -0.291 0.000 0.705 35 A CB 1.100 19.857 19.000 -0.405 0.000 1.279 35 A HN 0.392 nan 8.150 nan 0.000 0.404 36 V N -0.328 119.377 119.914 -0.348 0.000 2.732 36 V HA 0.959 5.079 4.120 0.000 0.000 0.310 36 V C -0.977 174.865 176.094 -0.419 0.000 1.053 36 V CA -0.919 61.236 62.300 -0.243 0.000 0.957 36 V CB 1.286 33.080 31.823 -0.049 0.000 1.018 36 V HN 0.738 nan 8.190 nan 0.000 0.452 37 F N 3.907 123.890 119.950 0.055 0.000 2.436 37 F HA 0.750 5.277 4.527 0.000 0.000 0.340 37 F C 0.193 176.019 175.800 0.042 0.000 1.113 37 F CA -0.545 57.486 58.000 0.052 0.000 1.022 37 F CB 1.628 40.672 39.000 0.074 0.000 1.128 37 F HN 0.413 nan 8.300 nan 0.000 0.466 41 T N 3.168 117.741 114.554 0.032 0.000 2.795 41 T HA 0.047 4.397 4.350 0.000 0.000 0.314 41 T C 1.494 176.204 174.700 0.018 0.000 1.069 41 T CA -0.068 62.049 62.100 0.027 0.000 1.071 41 T CB 0.349 69.238 68.868 0.035 0.000 0.988 41 T HN 0.485 nan 8.240 nan 0.000 0.543 42 I N 1.498 122.076 120.570 0.014 0.000 2.361 42 I HA -0.065 4.105 4.170 0.000 0.000 0.251 42 I C 1.795 177.914 176.117 0.004 0.000 1.133 42 I CA 1.495 62.801 61.300 0.009 0.000 1.413 42 I CB -0.284 37.724 38.000 0.014 0.000 1.073 42 I HN 0.641 nan 8.210 nan 0.000 0.424 43 E N -0.074 120.126 120.200 -0.000 0.000 2.445 43 E HA 0.287 4.637 4.350 0.000 0.000 0.189 43 E C 1.569 178.176 176.600 0.010 0.000 1.069 43 E CA 0.663 57.063 56.400 -0.001 0.000 0.871 43 E CB -0.263 29.432 29.700 -0.009 0.000 0.991 43 E HN 0.425 nan 8.360 nan 0.000 0.481 44 G N 1.077 109.886 108.800 0.015 0.000 2.241 44 G HA2 -0.387 3.573 3.960 0.000 0.000 0.244 44 G HA3 -0.387 3.573 3.960 0.000 0.000 0.244 44 G C 0.246 175.161 174.900 0.025 0.000 0.998 44 G CA 0.202 45.313 45.100 0.018 0.000 0.621 44 G HN 0.411 nan 8.290 nan 0.000 0.519 45 E N 1.293 121.511 120.200 0.030 0.000 2.392 45 E HA 0.260 4.610 4.350 0.000 0.000 0.264 45 E C -0.823 175.802 176.600 0.043 0.000 1.024 45 E CA -0.300 56.123 56.400 0.039 0.000 0.903 45 E CB 0.254 29.985 29.700 0.051 0.000 0.963 45 E HN 0.216 nan 8.360 nan 0.000 0.432 46 D N 4.020 124.447 120.400 0.044 0.000 2.316 46 D HA 0.230 4.870 4.640 0.000 0.000 0.245 46 D C -0.411 175.924 176.300 0.058 0.000 1.171 46 D CA -0.141 53.887 54.000 0.047 0.000 0.856 46 D CB 0.662 41.487 40.800 0.041 0.000 1.090 46 D HN 0.240 nan 8.370 nan 0.000 0.476 47 I N 1.259 121.867 120.570 0.064 0.000 2.693 47 I HA 0.275 4.445 4.170 0.000 0.000 0.303 47 I C 0.250 176.420 176.117 0.089 0.000 1.025 47 I CA -0.846 60.499 61.300 0.077 0.000 1.086 47 I CB 1.872 39.916 38.000 0.074 0.000 1.268 47 I HN 0.282 nan 8.210 nan 0.000 0.440 48 S N 5.203 120.963 115.700 0.099 0.000 2.632 48 S HA 0.869 5.339 4.470 0.000 0.000 0.289 48 S C -0.865 173.823 174.600 0.146 0.000 1.115 48 S CA -0.694 57.580 58.200 0.122 0.000 0.889 48 S CB 1.847 65.106 63.200 0.098 0.000 1.116 48 S HN 0.332 nan 8.310 nan 0.000 0.486 49 I N 1.655 122.353 120.570 0.214 0.000 2.531 49 I HA 0.384 4.554 4.170 0.000 0.000 0.283 49 I C -2.806 173.497 176.117 0.311 0.000 1.083 49 I CA -2.080 59.368 61.300 0.246 0.000 1.071 49 I CB 2.360 40.505 38.000 0.242 0.000 1.210 49 I HN 0.444 nan 8.210 nan 0.000 0.450 50 P HA 0.121 nan 4.420 nan 0.000 0.277 50 P C -0.813 176.556 177.300 0.115 0.000 1.271 50 P CA -0.540 62.649 63.100 0.147 0.000 0.795 50 P CB 0.647 32.419 31.700 0.120 0.000 1.101 51 N N 0.788 119.548 118.700 0.100 0.000 2.518 51 N HA 0.043 4.783 4.740 0.000 0.000 0.283 51 N C -0.201 175.351 175.510 0.069 0.000 1.119 51 N CA -0.301 52.801 53.050 0.087 0.000 0.983 51 N CB 0.504 39.046 38.487 0.091 0.000 1.139 51 N HN 0.272 nan 8.380 nan 0.000 0.465 52 K N 2.251 122.687 120.400 0.060 0.000 2.466 52 K HA -0.034 4.286 4.320 0.000 0.000 0.278 52 K C 0.590 177.217 176.600 0.045 0.000 1.048 52 K CA 0.787 57.102 56.287 0.047 0.000 1.088 52 K CB -0.388 32.137 32.500 0.042 0.000 0.884 52 K HN 0.742 nan 8.250 nan 0.000 0.478 53 G N 3.463 112.287 108.800 0.039 0.000 2.421 53 G HA2 -0.313 3.647 3.960 0.000 0.000 0.300 53 G HA3 -0.313 3.647 3.960 0.000 0.000 0.300 53 G C -0.325 174.600 174.900 0.041 0.000 0.974 53 G CA 1.021 46.142 45.100 0.035 0.000 1.062 53 G HN 0.716 nan 8.290 nan 0.000 0.514 54 Q N -1.676 118.153 119.800 0.048 0.000 2.594 54 Q HA 0.419 4.759 4.340 0.000 0.000 0.278 54 Q C -0.598 175.439 176.000 0.062 0.000 0.961 54 Q CA -0.972 54.864 55.803 0.055 0.000 0.844 54 Q CB 1.341 30.117 28.738 0.064 0.000 1.475 54 Q HN 0.261 nan 8.270 nan 0.000 0.389 55 K N 0.569 121.007 120.400 0.062 0.000 2.154 55 K HA 0.503 4.823 4.320 0.000 0.000 0.264 55 K C -1.118 175.539 176.600 0.094 0.000 1.008 55 K CA 0.125 56.452 56.287 0.066 0.000 0.937 55 K CB 1.179 33.710 32.500 0.053 0.000 1.002 55 K HN 0.517 nan 8.250 nan 0.000 0.469 56 T N 2.913 117.528 114.554 0.101 0.000 2.848 56 T HA 0.414 4.764 4.350 0.000 0.000 0.285 56 T C -0.338 174.458 174.700 0.161 0.000 0.995 56 T CA -0.627 61.552 62.100 0.132 0.000 0.970 56 T CB 0.660 69.601 68.868 0.121 0.000 0.976 56 T HN 0.364 nan 8.240 nan 0.000 0.441 57 I N 3.671 124.374 120.570 0.222 0.000 2.297 57 I HA 0.330 4.500 4.170 0.000 0.000 0.291 57 I C -0.676 175.600 176.117 0.265 0.000 1.033 57 I CA -0.765 60.712 61.300 0.294 0.000 1.253 57 I CB 1.001 39.223 38.000 0.371 0.000 1.396 57 I HN 0.290 nan 8.210 nan 0.000 0.476 58 L N 7.878 129.256 121.223 0.259 0.000 2.282 58 L HA 0.453 4.793 4.340 0.000 0.000 0.288 58 L C -0.729 176.268 176.870 0.212 0.000 1.033 58 L CA -0.121 54.804 54.840 0.142 0.000 0.807 58 L CB 0.772 42.856 42.059 0.043 0.000 1.209 58 L HN 0.467 nan 8.230 nan 0.000 0.423 59 H N 4.098 123.097 119.070 -0.117 0.000 2.589 59 H HA 0.570 5.126 4.556 0.000 0.000 0.351 59 H C -1.724 173.462 175.328 -0.236 0.000 1.074 59 H CA -0.589 55.376 56.048 -0.138 0.000 1.203 59 H CB 1.017 30.527 29.762 -0.419 0.000 1.558 59 H HN 0.462 nan 8.280 nan 0.000 0.522 60 F N 6.014 125.675 119.950 -0.481 0.000 2.458 60 F HA 0.424 4.951 4.527 0.000 0.000 0.336 60 F C -0.596 174.945 175.800 -0.431 0.000 1.114 60 F CA -0.348 57.437 58.000 -0.358 0.000 0.987 60 F CB 1.074 39.962 39.000 -0.188 0.000 1.130 60 F HN 0.537 nan 8.300 nan 0.000 0.458 61 W N 1.322 122.406 121.300 -0.360 0.000 3.005 61 W HA 0.677 5.337 4.660 0.000 0.000 0.343 61 W C -1.823 174.517 176.519 -0.299 0.000 1.243 61 W CA -1.100 56.031 57.345 -0.357 0.000 1.186 61 W CB 0.855 30.090 29.460 -0.376 0.000 1.453 61 W HN 0.579 nan 8.180 nan 0.000 0.575 62 T N -2.063 112.349 114.554 -0.237 0.000 2.901 62 T HA 0.390 4.740 4.350 0.000 0.000 0.293 62 T C 0.826 175.381 174.700 -0.241 0.000 1.084 62 T CA 0.136 61.947 62.100 -0.482 0.000 1.008 62 T CB 1.663 70.046 68.868 -0.809 0.000 1.170 62 T HN 0.633 nan 8.240 nan 0.000 0.509 63 S N 0.133 115.605 115.700 -0.380 0.000 2.406 63 S HA -0.064 4.406 4.470 0.000 0.000 0.228 63 S C 1.723 176.126 174.600 -0.329 0.000 1.020 63 S CA 0.497 58.292 58.200 -0.675 0.000 0.965 63 S CB -0.735 61.769 63.200 -1.161 0.000 0.798 63 S HN 0.910 nan 8.310 nan 0.000 0.488 64 W N 0.796 122.003 121.300 -0.155 0.000 2.863 64 W HA 0.381 5.041 4.660 0.000 0.000 0.258 64 W C 0.768 177.285 176.519 -0.002 0.000 1.298 64 W CA -0.710 56.603 57.345 -0.054 0.000 1.451 64 W CB -1.255 28.177 29.460 -0.046 0.000 1.107 64 W HN 0.271 nan 8.180 nan 0.000 0.641 65 C N 6.022 124.963 119.300 -0.598 0.000 2.601 65 C HA 0.039 4.499 4.460 0.000 0.000 0.405 65 C C -0.252 174.680 174.990 -0.097 0.000 1.441 65 C CA -1.038 57.703 59.018 -0.463 0.000 1.555 65 C CB 0.023 27.402 27.740 -0.600 0.000 2.450 65 C HN 0.028 nan 8.230 nan 0.000 0.614 66 P HA -0.073 nan 4.420 nan 0.000 0.215 66 P C -1.545 175.775 177.300 0.034 0.000 1.157 66 P CA 2.136 65.270 63.100 0.057 0.000 0.874 66 P CB -0.744 31.002 31.700 0.078 0.000 0.790 67 P HA -0.053 nan 4.420 nan 0.000 0.219 67 P C 1.185 178.501 177.300 0.027 0.000 1.150 67 P CA 1.102 64.212 63.100 0.017 0.000 0.814 67 P CB -0.535 31.170 31.700 0.009 0.000 0.787 68 C N -0.187 119.122 119.300 0.014 0.000 2.462 68 C HA -0.094 4.366 4.460 0.000 0.000 0.278 68 C C 2.635 177.654 174.990 0.049 0.000 1.253 68 C CA 0.829 59.874 59.018 0.045 0.000 1.713 68 C CB -1.352 26.414 27.740 0.043 0.000 2.049 68 C HN 0.252 nan 8.230 nan 0.000 0.477 69 K N 1.378 121.817 120.400 0.066 0.000 2.059 69 K HA -0.248 4.073 4.320 0.000 0.000 0.212 69 K C 1.992 178.654 176.600 0.104 0.000 1.050 69 K CA 2.030 58.399 56.287 0.137 0.000 0.927 69 K CB -0.146 32.446 32.500 0.154 0.000 0.714 69 K HN 0.675 nan 8.250 nan 0.000 0.447 70 K N -0.368 120.073 120.400 0.068 0.000 2.459 70 K HA -0.070 4.250 4.320 0.000 0.000 0.193 70 K C 1.647 178.267 176.600 0.033 0.000 1.030 70 K CA 1.089 57.404 56.287 0.047 0.000 1.026 70 K CB 0.295 32.816 32.500 0.035 0.000 0.809 70 K HN 0.190 nan 8.250 nan 0.000 0.504 71 E N 0.594 120.817 120.200 0.039 0.000 2.340 71 E HA -0.034 4.317 4.350 0.000 0.000 0.194 71 E C 1.500 178.142 176.600 0.070 0.000 0.996 71 E CA -0.021 56.405 56.400 0.043 0.000 0.869 71 E CB 0.224 29.965 29.700 0.068 0.000 0.835 71 E HN 0.169 nan 8.360 nan 0.000 0.493 72 L N 1.369 122.608 121.223 0.028 0.000 2.079 72 L HA -0.109 4.231 4.340 0.000 0.000 0.210 72 L C -0.861 176.070 176.870 0.102 0.000 1.081 72 L CA 1.633 56.476 54.840 0.005 0.000 0.752 72 L CB -1.557 40.484 42.059 -0.029 0.000 0.896 72 L HN 0.168 nan 8.230 nan 0.000 0.433 73 P HA -0.149 nan 4.420 nan 0.000 0.220 73 P C 1.627 178.960 177.300 0.054 0.000 1.148 73 P CA 0.779 63.922 63.100 0.072 0.000 0.803 73 P CB 0.178 31.898 31.700 0.033 0.000 0.782 74 Q N -1.334 118.473 119.800 0.012 0.000 2.079 74 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 74 Q C 1.705 177.611 176.000 -0.158 0.000 0.974 74 Q CA 1.688 57.434 55.803 -0.094 0.000 0.840 74 Q CB -0.961 27.674 28.738 -0.170 0.000 0.898 74 Q HN 0.215 nan 8.270 nan 0.000 0.430 75 F N -0.663 119.145 119.950 -0.237 0.000 2.259 75 F HA -0.103 4.424 4.527 0.000 0.000 0.298 75 F C 2.362 178.075 175.800 -0.146 0.000 1.088 75 F CA 0.873 58.663 58.000 -0.351 0.000 1.358 75 F CB -0.044 38.404 39.000 -0.919 0.000 1.040 75 F HN 0.134 nan 8.300 nan 0.000 0.505 76 Q N 0.335 120.274 119.800 0.231 0.000 2.046 76 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 76 Q C 2.465 178.622 176.000 0.262 0.000 0.975 76 Q CA 2.153 58.201 55.803 0.408 0.000 0.836 76 Q CB -0.682 28.261 28.738 0.341 0.000 0.896 76 Q HN 0.238 nan 8.270 nan 0.000 0.428 77 S N -0.730 115.060 115.700 0.150 0.000 2.359 77 S HA -0.202 4.268 4.470 0.000 0.000 0.223 77 S C 1.807 176.469 174.600 0.103 0.000 1.039 77 S CA 1.450 59.707 58.200 0.094 0.000 1.042 77 S CB -0.816 62.410 63.200 0.042 0.000 0.915 77 S HN 0.552 nan 8.310 nan 0.000 0.439 78 F N 1.279 121.191 119.950 -0.063 0.000 2.091 78 F HA -0.151 4.376 4.527 0.000 0.000 0.299 78 F C 2.084 177.902 175.800 0.030 0.000 1.103 78 F CA 2.052 60.000 58.000 -0.087 0.000 1.228 78 F CB -1.258 37.595 39.000 -0.245 0.000 0.984 78 F HN 0.425 nan 8.300 nan 0.000 0.477 79 Y N 1.360 121.494 120.300 -0.276 0.000 2.165 79 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 79 Y C 2.223 178.052 175.900 -0.118 0.000 1.155 79 Y CA 2.194 60.139 58.100 -0.258 0.000 1.164 79 Y CB -0.794 37.713 38.460 0.077 0.000 0.978 79 Y HN 0.114 nan 8.280 nan 0.000 0.513 80 D N -0.197 120.199 120.400 -0.007 0.000 2.144 80 D HA -0.115 4.525 4.640 0.000 0.000 0.200 80 D C 2.191 178.424 176.300 -0.112 0.000 0.978 80 D CA 1.370 55.333 54.000 -0.062 0.000 0.833 80 D CB -0.439 40.386 40.800 0.042 0.000 0.961 80 D HN 0.465 nan 8.370 nan 0.000 0.470 81 A N -0.097 122.663 122.820 -0.101 0.000 2.066 81 A HA -0.127 4.194 4.320 0.000 0.000 0.218 81 A C 0.545 178.077 177.584 -0.086 0.000 1.157 81 A CA 0.899 52.889 52.037 -0.078 0.000 0.670 81 A CB -0.685 18.288 19.000 -0.044 0.000 0.804 81 A HN 0.398 nan 8.150 nan 0.000 0.453 82 H N -0.885 117.981 119.070 -0.341 0.000 2.496 82 H HA -0.107 4.449 4.556 0.000 0.000 0.323 82 H C -1.780 173.423 175.328 -0.209 0.000 1.054 82 H CA 0.401 56.240 56.048 -0.348 0.000 1.095 82 H CB -1.263 28.319 29.762 -0.301 0.000 1.595 82 H HN 0.332 nan 8.280 nan 0.000 0.388 83 P HA -0.053 nan 4.420 nan 0.000 0.216 83 P C 0.161 177.332 177.300 -0.215 0.000 1.153 83 P CA 1.471 64.476 63.100 -0.159 0.000 0.848 83 P CB 0.477 32.177 31.700 0.000 0.000 0.787 84 S N -1.506 113.984 115.700 -0.351 0.000 2.536 84 S HA 0.271 4.741 4.470 0.000 0.000 0.298 84 S C 0.143 174.514 174.600 -0.381 0.000 1.083 84 S CA -0.685 57.366 58.200 -0.249 0.000 0.995 84 S CB 0.887 64.044 63.200 -0.072 0.000 1.058 84 S HN -0.160 nan 8.310 nan 0.000 0.488 85 D N 1.292 121.609 120.400 -0.138 0.000 2.366 85 D HA 0.094 4.734 4.640 0.000 0.000 0.205 85 D C 1.218 177.531 176.300 0.022 0.000 1.022 85 D CA 0.554 54.553 54.000 -0.003 0.000 0.868 85 D CB 0.371 41.213 40.800 0.070 0.000 0.953 85 D HN 0.542 nan 8.370 nan 0.000 0.514 86 S N -0.416 115.289 115.700 0.008 0.000 2.577 86 S HA 0.216 4.686 4.470 0.000 0.000 0.219 86 S C 0.470 175.098 174.600 0.046 0.000 0.962 86 S CA -0.422 57.797 58.200 0.031 0.000 0.921 86 S CB 0.710 63.925 63.200 0.026 0.000 0.789 86 S HN -0.158 nan 8.310 nan 0.000 0.497 87 V N 1.811 121.754 119.914 0.048 0.000 2.588 87 V HA 0.509 4.629 4.120 0.000 0.000 0.304 87 V C -0.521 175.646 176.094 0.121 0.000 1.042 87 V CA -0.752 61.605 62.300 0.095 0.000 0.877 87 V CB 2.083 33.985 31.823 0.133 0.000 0.996 87 V HN 0.104 nan 8.190 nan 0.000 0.425 88 K N 3.633 124.123 120.400 0.151 0.000 2.307 88 K HA 0.498 4.818 4.320 0.000 0.000 0.263 88 K C -1.124 175.612 176.600 0.227 0.000 0.973 88 K CA -0.804 55.590 56.287 0.177 0.000 0.846 88 K CB 1.761 34.350 32.500 0.148 0.000 1.100 88 K HN 0.581 nan 8.250 nan 0.000 0.438 89 L N 5.643 127.037 121.223 0.285 0.000 2.278 89 L HA 0.275 4.615 4.340 0.000 0.000 0.287 89 L C -0.689 176.326 176.870 0.241 0.000 1.072 89 L CA -0.232 54.804 54.840 0.326 0.000 0.819 89 L CB 0.939 43.266 42.059 0.447 0.000 1.176 89 L HN 0.287 nan 8.230 nan 0.000 0.435 90 V N 4.257 124.280 119.914 0.182 0.000 2.540 90 V HA 0.686 4.806 4.120 0.000 0.000 0.302 90 V C -0.338 175.794 176.094 0.062 0.000 1.035 90 V CA 0.014 62.383 62.300 0.116 0.000 0.873 90 V CB 2.081 33.946 31.823 0.070 0.000 0.992 90 V HN 0.838 nan 8.190 nan 0.000 0.428 91 T N 5.483 120.091 114.554 0.090 0.000 2.829 91 T HA 0.666 5.016 4.350 0.000 0.000 0.280 91 T C -0.840 173.874 174.700 0.023 0.000 0.999 91 T CA -0.303 61.871 62.100 0.123 0.000 0.983 91 T CB 1.520 70.606 68.868 0.364 0.000 0.968 91 T HN 0.752 nan 8.240 nan 0.000 0.446 92 V N 5.104 124.889 119.914 -0.214 0.000 2.376 92 V HA 0.405 4.525 4.120 0.000 0.000 0.287 92 V C 0.274 176.005 176.094 -0.604 0.000 1.015 92 V CA -1.162 60.875 62.300 -0.439 0.000 0.834 92 V CB 1.388 32.692 31.823 -0.864 0.000 1.001 92 V HN 0.799 nan 8.190 nan 0.000 0.428 93 N N 4.801 123.110 118.700 -0.653 0.000 2.458 93 N HA 0.275 5.015 4.740 0.000 0.000 0.270 93 N C -0.443 174.747 175.510 -0.533 0.000 1.102 93 N CA -0.476 51.961 53.050 -1.022 0.000 0.967 93 N CB 1.286 39.188 38.487 -0.975 0.000 1.078 93 N HN 0.643 nan 8.380 nan 0.000 0.471 94 L N 5.034 125.973 121.223 -0.474 0.000 2.399 94 L HA 0.090 4.431 4.340 0.000 0.000 0.257 94 L C 1.800 178.560 176.870 -0.183 0.000 1.236 94 L CA -0.304 54.403 54.840 -0.220 0.000 1.144 94 L CB 0.593 42.566 42.059 -0.143 0.000 1.379 94 L HN 0.450 nan 8.230 nan 0.000 0.414 95 V N 2.977 122.791 119.914 -0.166 0.000 2.515 95 V HA -0.252 3.868 4.120 0.000 0.000 0.250 95 V C 1.755 177.820 176.094 -0.048 0.000 1.058 95 V CA 2.113 64.341 62.300 -0.119 0.000 1.064 95 V CB -0.190 31.572 31.823 -0.103 0.000 0.675 95 V HN 0.836 nan 8.190 nan 0.000 0.461 96 N N -0.303 118.378 118.700 -0.033 0.000 2.550 96 N HA -0.045 4.695 4.740 0.000 0.000 0.186 96 N C 1.217 176.740 175.510 0.021 0.000 1.110 96 N CA 0.919 53.965 53.050 -0.007 0.000 0.912 96 N CB 0.019 38.502 38.487 -0.006 0.000 0.968 96 N HN 0.372 nan 8.380 nan 0.000 0.448 97 S N -0.017 115.713 115.700 0.049 0.000 2.572 97 S HA 0.149 4.619 4.470 0.000 0.000 0.228 97 S C -0.033 174.726 174.600 0.265 0.000 0.963 97 S CA 0.037 58.330 58.200 0.155 0.000 0.939 97 S CB 0.287 63.610 63.200 0.205 0.000 0.804 97 S HN 0.222 nan 8.310 nan 0.000 0.480 98 E N 0.673 120.949 120.200 0.126 0.000 2.249 98 E HA 0.275 4.625 4.350 0.000 0.000 0.263 98 E C 0.551 177.165 176.600 0.023 0.000 0.950 98 E CA -0.589 55.883 56.400 0.120 0.000 0.827 98 E CB 0.716 30.445 29.700 0.048 0.000 1.220 98 E HN -0.108 nan 8.360 nan 0.000 0.411 99 Q N 1.141 120.942 119.800 0.002 0.000 2.029 99 Q HA -0.216 4.124 4.340 0.000 0.000 0.209 99 Q C 0.071 176.065 176.000 -0.009 0.000 0.999 99 Q CA 2.276 58.065 55.803 -0.022 0.000 0.857 99 Q CB -0.010 28.721 28.738 -0.012 0.000 0.926 99 Q HN 0.688 nan 8.270 nan 0.000 0.415 100 N N -3.999 114.703 118.700 0.003 0.000 3.308 100 N HA 0.063 4.803 4.740 0.000 0.000 0.276 100 N C -0.310 175.202 175.510 0.003 0.000 1.533 100 N CA -0.216 52.834 53.050 0.001 0.000 0.878 100 N CB -0.045 38.444 38.487 0.002 0.000 1.566 100 N HN -0.016 nan 8.380 nan 0.000 0.546 101 Q N -1.107 118.693 119.800 -0.000 0.000 2.172 101 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 101 Q C 1.361 177.371 176.000 0.017 0.000 0.964 101 Q CA 1.503 57.306 55.803 -0.001 0.000 0.855 101 Q CB -0.014 28.722 28.738 -0.004 0.000 0.918 101 Q HN 0.621 nan 8.270 nan 0.000 0.444 102 Q N 0.019 119.832 119.800 0.022 0.000 2.124 102 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 102 Q C 1.905 177.938 176.000 0.055 0.000 0.977 102 Q CA 1.727 57.550 55.803 0.033 0.000 0.850 102 Q CB -0.322 28.432 28.738 0.027 0.000 0.901 102 Q HN 0.314 nan 8.270 nan 0.000 0.429 103 V N -0.525 119.422 119.914 0.056 0.000 2.332 103 V HA -0.275 3.845 4.120 0.000 0.000 0.248 103 V C 2.243 178.415 176.094 0.130 0.000 1.055 103 V CA 1.734 64.085 62.300 0.085 0.000 1.038 103 V CB -0.614 31.249 31.823 0.067 0.000 0.651 103 V HN 0.268 nan 8.190 nan 0.000 0.450 104 V N -0.569 119.399 119.914 0.091 0.000 2.261 104 V HA -0.274 3.846 4.120 0.000 0.000 0.246 104 V C 2.416 178.621 176.094 0.185 0.000 1.047 104 V CA 2.147 64.518 62.300 0.119 0.000 1.015 104 V CB -0.738 31.089 31.823 0.007 0.000 0.642 104 V HN 0.499 nan 8.190 nan 0.000 0.446 105 E N 0.608 120.873 120.200 0.109 0.000 2.086 105 E HA -0.274 4.076 4.350 0.000 0.000 0.205 105 E C 1.914 178.577 176.600 0.106 0.000 1.027 105 E CA 2.099 58.553 56.400 0.090 0.000 0.830 105 E CB -0.383 29.349 29.700 0.054 0.000 0.751 105 E HN 0.633 nan 8.360 nan 0.000 0.456 106 D N -0.784 119.685 120.400 0.114 0.000 2.117 106 D HA -0.168 4.472 4.640 0.000 0.000 0.197 106 D C 1.767 178.144 176.300 0.129 0.000 0.987 106 D CA 0.778 54.839 54.000 0.101 0.000 0.829 106 D CB -0.478 40.382 40.800 0.099 0.000 0.961 106 D HN 0.174 nan 8.370 nan 0.000 0.460 107 F N 1.356 121.344 119.950 0.062 0.000 2.069 107 F HA -0.168 4.359 4.527 0.000 0.000 0.298 107 F C 2.213 178.050 175.800 0.062 0.000 1.113 107 F CA 1.272 59.322 58.000 0.082 0.000 1.214 107 F CB -0.271 38.812 39.000 0.140 0.000 0.978 107 F HN -0.142 nan 8.300 nan 0.000 0.474 108 I N 0.308 121.016 120.570 0.229 0.000 2.163 108 I HA -0.347 3.823 4.170 0.000 0.000 0.243 108 I C 2.555 178.622 176.117 -0.084 0.000 1.085 108 I CA 1.803 63.139 61.300 0.060 0.000 1.347 108 I CB -0.607 37.462 38.000 0.115 0.000 1.044 108 I HN 0.147 nan 8.210 nan 0.000 0.408 109 K N 1.132 121.511 120.400 -0.036 0.000 1.985 109 K HA -0.201 4.119 4.320 0.000 0.000 0.210 109 K C 2.240 178.786 176.600 -0.089 0.000 1.047 109 K CA 1.661 57.916 56.287 -0.052 0.000 0.932 109 K CB -0.204 32.286 32.500 -0.016 0.000 0.716 109 K HN 0.288 nan 8.250 nan 0.000 0.439 110 A N 1.407 124.167 122.820 -0.101 0.000 1.978 110 A HA -0.148 4.172 4.320 0.000 0.000 0.220 110 A C 1.536 179.006 177.584 -0.188 0.000 1.170 110 A CA 1.681 53.644 52.037 -0.123 0.000 0.636 110 A CB -0.432 18.506 19.000 -0.103 0.000 0.810 110 A HN 0.440 nan 8.150 nan 0.000 0.448 111 N N -0.349 118.167 118.700 -0.308 0.000 2.322 111 N HA 0.030 4.770 4.740 0.000 0.000 0.194 111 N C -0.616 174.768 175.510 -0.211 0.000 1.126 111 N CA 0.228 53.085 53.050 -0.322 0.000 0.845 111 N CB 0.127 38.270 38.487 -0.573 0.000 0.976 111 N HN 0.413 nan 8.380 nan 0.000 0.475 112 K N 0.770 121.067 120.400 -0.171 0.000 3.156 112 K HA -0.176 4.145 4.320 0.000 0.000 0.266 112 K C -0.882 175.621 176.600 -0.162 0.000 0.966 112 K CA 0.306 56.516 56.287 -0.129 0.000 0.719 112 K CB -1.163 31.288 32.500 -0.082 0.000 1.333 112 K HN 0.072 nan 8.250 nan 0.000 0.468 113 L N 0.612 121.684 121.223 -0.252 0.000 2.361 113 L HA 0.076 4.416 4.340 0.000 0.000 0.278 113 L C 1.523 178.076 176.870 -0.528 0.000 1.113 113 L CA 0.857 55.418 54.840 -0.465 0.000 0.849 113 L CB 1.157 42.872 42.059 -0.573 0.000 1.155 113 L HN 0.129 nan 8.230 nan 0.000 0.452 114 T N 2.767 116.997 114.554 -0.541 0.000 2.975 114 T HA 0.201 4.551 4.350 0.000 0.000 0.257 114 T C 0.462 174.858 174.700 -0.507 0.000 1.003 114 T CA -0.193 61.712 62.100 -0.326 0.000 0.932 114 T CB -0.045 68.802 68.868 -0.035 0.000 1.087 114 T HN 0.319 nan 8.240 nan 0.000 0.512 115 F N 1.683 121.290 119.950 -0.572 0.000 2.435 115 F HA 0.534 5.061 4.527 0.000 0.000 0.316 115 F C -2.744 172.810 175.800 -0.410 0.000 1.220 115 F CA -3.171 54.220 58.000 -1.015 0.000 1.241 115 F CB -1.021 37.539 39.000 -0.735 0.000 1.234 115 F HN -0.252 nan 8.300 nan 0.000 0.569 116 P HA 0.223 nan 4.420 nan 0.000 0.266 116 P C -0.720 176.670 177.300 0.150 0.000 1.215 116 P CA 0.393 63.526 63.100 0.056 0.000 0.763 116 P CB 0.430 32.193 31.700 0.105 0.000 0.806 117 I N 3.446 124.071 120.570 0.090 0.000 2.436 117 I HA 0.338 4.508 4.170 0.000 0.000 0.289 117 I C -0.294 175.860 176.117 0.062 0.000 1.010 117 I CA -0.950 60.440 61.300 0.150 0.000 1.098 117 I CB 2.111 40.227 38.000 0.192 0.000 1.266 117 I HN -0.023 nan 8.210 nan 0.000 0.434 118 V N 6.892 126.817 119.914 0.019 0.000 2.513 118 V HA 0.395 4.515 4.120 0.000 0.000 0.299 118 V C -0.356 175.679 176.094 -0.097 0.000 1.035 118 V CA -0.712 61.566 62.300 -0.037 0.000 0.889 118 V CB 2.156 33.945 31.823 -0.056 0.000 0.988 118 V HN 0.349 nan 8.190 nan 0.000 0.440 119 L N 3.854 125.029 121.223 -0.081 0.000 2.276 119 L HA 0.395 4.735 4.340 0.000 0.000 0.286 119 L C 0.406 177.223 176.870 -0.087 0.000 1.061 119 L CA 0.005 54.780 54.840 -0.109 0.000 0.807 119 L CB 0.826 42.840 42.059 -0.074 0.000 1.177 119 L HN 0.593 nan 8.230 nan 0.000 0.429 120 D N 0.968 121.306 120.400 -0.104 0.000 2.688 120 D HA 0.086 4.726 4.640 0.000 0.000 0.228 120 D C 1.001 177.280 176.300 -0.034 0.000 1.116 120 D CA 0.284 54.251 54.000 -0.056 0.000 1.023 120 D CB 0.421 41.205 40.800 -0.027 0.000 1.100 120 D HN 0.502 nan 8.370 nan 0.000 0.487 121 S N 0.946 116.631 115.700 -0.025 0.000 2.382 121 S HA -0.101 4.369 4.470 0.000 0.000 0.228 121 S C 1.663 176.263 174.600 0.000 0.000 1.027 121 S CA 0.806 58.998 58.200 -0.014 0.000 0.991 121 S CB 0.192 63.388 63.200 -0.007 0.000 0.823 121 S HN 0.336 nan 8.310 nan 0.000 0.469 122 K N 0.240 120.648 120.400 0.013 0.000 2.393 122 K HA 0.255 4.575 4.320 0.000 0.000 0.193 122 K C 1.321 177.935 176.600 0.023 0.000 1.026 122 K CA 0.621 56.921 56.287 0.023 0.000 1.064 122 K CB -0.178 32.345 32.500 0.039 0.000 0.833 122 K HN 0.436 nan 8.250 nan 0.000 0.521 123 G N 1.802 110.612 108.800 0.017 0.000 2.143 123 G HA2 -0.279 3.682 3.960 0.000 0.000 0.248 123 G HA3 -0.279 3.682 3.960 0.000 0.000 0.248 123 G C 0.805 175.719 174.900 0.024 0.000 0.991 123 G CA 0.543 45.652 45.100 0.014 0.000 0.689 123 G HN 0.262 nan 8.290 nan 0.000 0.522 124 E N -0.881 119.346 120.200 0.047 0.000 2.107 124 E HA 0.073 4.424 4.350 0.000 0.000 0.191 124 E C 1.805 178.430 176.600 0.041 0.000 0.982 124 E CA 0.389 56.842 56.400 0.089 0.000 0.809 124 E CB -0.050 29.773 29.700 0.205 0.000 0.756 124 E HN 0.448 nan 8.360 nan 0.000 0.459 128 E N 0.240 120.325 120.200 -0.193 0.000 2.153 128 E HA -0.105 4.245 4.350 0.000 0.000 0.194 128 E C 0.786 176.957 176.600 -0.715 0.000 0.988 128 E CA 1.731 57.921 56.400 -0.350 0.000 0.811 128 E CB -0.025 29.632 29.700 -0.071 0.000 0.746 128 E HN 0.505 nan 8.360 nan 0.000 0.466 129 Y N -0.621 119.445 120.300 -0.390 0.000 2.485 129 Y HA 0.235 4.786 4.550 0.000 0.000 0.260 129 Y C -0.356 175.412 175.900 -0.221 0.000 1.173 129 Y CA 0.299 58.173 58.100 -0.377 0.000 1.252 129 Y CB -0.175 38.044 38.460 -0.402 0.000 1.123 129 Y HN 0.121 nan 8.280 nan 0.000 0.524 130 H N -0.655 118.396 119.070 -0.031 0.000 2.677 130 H HA -0.155 4.401 4.556 0.000 0.000 0.321 130 H C -0.541 174.771 175.328 -0.027 0.000 1.171 130 H CA 0.021 56.055 56.048 -0.023 0.000 1.139 130 H CB -1.564 28.196 29.762 -0.003 0.000 1.515 130 H HN 0.099 nan 8.280 nan 0.000 0.423 131 I N 1.861 122.401 120.570 -0.050 0.000 2.379 131 I HA -0.038 4.133 4.170 0.000 0.000 0.290 131 I C 1.337 177.416 176.117 -0.063 0.000 1.063 131 I CA 0.184 61.405 61.300 -0.130 0.000 1.351 131 I CB 0.437 38.176 38.000 -0.434 0.000 1.410 131 I HN 0.437 nan 8.210 nan 0.000 0.505 132 I N 4.078 124.635 120.570 -0.021 0.000 4.323 132 I HA 0.091 4.262 4.170 0.000 0.000 0.328 132 I C 0.633 176.744 176.117 -0.011 0.000 1.310 132 I CA 0.625 61.922 61.300 -0.005 0.000 1.186 132 I CB 0.204 38.214 38.000 0.016 0.000 1.130 132 I HN 0.385 nan 8.210 nan 0.000 0.411 133 T N 4.489 119.029 114.554 -0.024 0.000 2.893 133 T HA 0.732 5.082 4.350 0.000 0.000 0.291 133 T C -0.175 174.498 174.700 -0.044 0.000 1.028 133 T CA -0.373 61.714 62.100 -0.023 0.000 0.995 133 T CB 2.781 71.644 68.868 -0.009 0.000 1.051 133 T HN 0.099 nan 8.240 nan 0.000 0.470 134 I N -0.310 120.230 120.570 -0.049 0.000 2.686 134 I HA 0.713 4.883 4.170 0.000 0.000 0.295 134 I C -3.129 172.963 176.117 -0.042 0.000 1.114 134 I CA -3.216 58.049 61.300 -0.057 0.000 1.038 134 I CB 2.357 40.294 38.000 -0.104 0.000 1.238 134 I HN 0.305 nan 8.210 nan 0.000 0.420 135 P HA 0.374 nan 4.420 nan 0.000 0.277 135 P C -0.860 176.461 177.300 0.036 0.000 1.240 135 P CA -0.081 63.041 63.100 0.037 0.000 0.798 135 P CB 1.072 32.885 31.700 0.189 0.000 0.979 136 T N 1.012 115.586 114.554 0.034 0.000 2.921 136 T HA 0.515 4.865 4.350 0.000 0.000 0.297 136 T C -0.779 173.946 174.700 0.043 0.000 1.013 136 T CA -0.475 61.606 62.100 -0.032 0.000 0.990 136 T CB 0.945 69.737 68.868 -0.126 0.000 1.023 136 T HN 0.177 nan 8.240 nan 0.000 0.447 137 S N 1.948 117.620 115.700 -0.046 0.000 2.526 137 S HA 0.819 5.289 4.470 0.000 0.000 0.293 137 S C -1.292 173.290 174.600 -0.029 0.000 1.092 137 S CA -0.729 57.561 58.200 0.149 0.000 0.980 137 S CB 0.869 64.274 63.200 0.341 0.000 1.048 137 S HN 0.531 nan 8.310 nan 0.000 0.483 138 F N 1.269 121.446 119.950 0.378 0.000 2.577 138 F HA 0.552 5.079 4.527 0.000 0.000 0.318 138 F C -0.268 175.534 175.800 0.004 0.000 1.065 138 F CA -0.948 57.149 58.000 0.163 0.000 0.929 138 F CB 1.153 40.222 39.000 0.115 0.000 1.237 138 F HN 0.238 nan 8.300 nan 0.000 0.468 139 L N 4.362 125.483 121.223 -0.170 0.000 2.280 139 L HA 0.564 4.904 4.340 0.000 0.000 0.287 139 L C -1.307 175.523 176.870 -0.067 0.000 1.023 139 L CA -0.496 54.188 54.840 -0.261 0.000 0.819 139 L CB 0.951 42.553 42.059 -0.761 0.000 1.212 139 L HN 0.562 nan 8.230 nan 0.000 0.420 140 L N 3.986 125.227 121.223 0.029 0.000 2.331 140 L HA 0.458 4.798 4.340 0.000 0.000 0.275 140 L C -0.012 176.878 176.870 0.032 0.000 1.022 140 L CA -0.959 53.913 54.840 0.052 0.000 0.812 140 L CB 1.697 43.817 42.059 0.103 0.000 1.257 140 L HN 0.629 nan 8.230 nan 0.000 0.435 141 N N 0.197 118.913 118.700 0.026 0.000 2.418 141 N HA 0.077 4.817 4.740 0.000 0.000 0.283 141 N C 0.356 175.890 175.510 0.041 0.000 1.267 141 N CA -0.578 52.487 53.050 0.024 0.000 0.975 141 N CB 0.251 38.745 38.487 0.011 0.000 1.167 141 N HN 0.538 nan 8.380 nan 0.000 0.581 142 E N -0.819 119.402 120.200 0.035 0.000 2.333 142 E HA -0.110 4.240 4.350 0.000 0.000 0.198 142 E C 0.454 177.077 176.600 0.039 0.000 1.007 142 E CA 0.867 57.291 56.400 0.040 0.000 0.845 142 E CB -0.140 29.580 29.700 0.032 0.000 0.766 142 E HN 0.545 nan 8.360 nan 0.000 0.507 143 K N -0.526 119.894 120.400 0.033 0.000 2.374 143 K HA 0.141 4.461 4.320 0.000 0.000 0.196 143 K C 0.988 177.610 176.600 0.036 0.000 1.023 143 K CA 0.435 56.739 56.287 0.027 0.000 1.103 143 K CB 0.945 33.455 32.500 0.017 0.000 0.848 143 K HN 0.168 nan 8.250 nan 0.000 0.528 144 G N 2.133 110.967 108.800 0.057 0.000 2.162 144 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 144 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 144 G C -0.389 174.552 174.900 0.069 0.000 0.976 144 G CA 0.023 45.174 45.100 0.085 0.000 0.655 144 G HN 0.411 nan 8.290 nan 0.000 0.533 145 E N -0.180 120.046 120.200 0.044 0.000 2.354 145 E HA 0.445 4.795 4.350 0.000 0.000 0.269 145 E C 0.711 177.336 176.600 0.042 0.000 1.036 145 E CA -0.505 55.914 56.400 0.032 0.000 0.876 145 E CB 1.023 30.734 29.700 0.017 0.000 1.009 145 E HN 0.384 nan 8.360 nan 0.000 0.416 146 I N 3.419 124.019 120.570 0.049 0.000 2.363 146 I HA -0.023 4.147 4.170 0.000 0.000 0.292 146 I C 1.094 177.231 176.117 0.033 0.000 1.075 146 I CA 0.301 61.645 61.300 0.074 0.000 1.333 146 I CB 0.388 38.465 38.000 0.129 0.000 1.415 146 I HN 0.627 nan 8.210 nan 0.000 0.502 147 E N 5.011 125.196 120.200 -0.025 0.000 2.102 147 E HA 0.062 4.412 4.350 0.000 0.000 0.190 147 E C -0.047 176.473 176.600 -0.134 0.000 0.971 147 E CA 0.669 57.019 56.400 -0.084 0.000 0.821 147 E CB 0.417 30.038 29.700 -0.132 0.000 0.777 147 E HN 0.459 nan 8.360 nan 0.000 0.460 148 K N 1.013 121.268 120.400 -0.241 0.000 2.422 148 K HA 0.430 4.750 4.320 0.000 0.000 0.251 148 K C -0.856 175.689 176.600 -0.092 0.000 0.933 148 K CA -0.413 55.697 56.287 -0.295 0.000 0.798 148 K CB 2.230 34.202 32.500 -0.879 0.000 1.238 148 K HN -0.161 nan 8.250 nan 0.000 0.428 149 T N 1.737 116.340 114.554 0.082 0.000 2.848 149 T HA 0.353 4.703 4.350 0.000 0.000 0.285 149 T C -0.736 174.056 174.700 0.153 0.000 0.995 149 T CA -0.775 61.389 62.100 0.107 0.000 0.970 149 T CB 1.590 70.550 68.868 0.154 0.000 0.976 149 T HN 0.131 nan 8.240 nan 0.000 0.441 150 K N 3.620 124.096 120.400 0.127 0.000 2.502 150 K HA 0.486 4.807 4.320 0.000 0.000 0.254 150 K C -1.119 175.472 176.600 -0.014 0.000 0.947 150 K CA -0.606 55.745 56.287 0.107 0.000 0.834 150 K CB 1.085 33.657 32.500 0.120 0.000 1.112 150 K HN 0.637 nan 8.250 nan 0.000 0.427 151 I N 3.002 123.565 120.570 -0.011 0.000 2.321 151 I HA 0.450 4.620 4.170 0.000 0.000 0.291 151 I C 0.727 176.840 176.117 -0.006 0.000 0.998 151 I CA -0.153 61.136 61.300 -0.019 0.000 1.227 151 I CB 1.304 39.298 38.000 -0.010 0.000 1.368 151 I HN 0.799 nan 8.210 nan 0.000 0.466 152 G N 6.652 115.453 108.800 0.002 0.000 2.541 152 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 152 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 152 G C -3.140 171.763 174.900 0.005 0.000 1.286 152 G CA -1.244 43.858 45.100 0.003 0.000 0.894 152 G HN 0.394 nan 8.290 nan 0.000 0.575 156 A N 1.031 123.644 122.820 -0.344 0.000 1.986 156 A HA -0.115 4.205 4.320 0.000 0.000 0.220 156 A C 2.137 179.560 177.584 -0.269 0.000 1.171 156 A CA 2.084 53.940 52.037 -0.301 0.000 0.640 156 A CB -0.879 18.053 19.000 -0.113 0.000 0.811 156 A HN 0.956 nan 8.150 nan 0.000 0.451 157 E N 0.042 120.106 120.200 -0.227 0.000 2.107 157 E HA -0.223 4.127 4.350 0.000 0.000 0.191 157 E C 1.796 178.249 176.600 -0.244 0.000 0.982 157 E CA 1.289 57.583 56.400 -0.178 0.000 0.809 157 E CB -0.637 28.987 29.700 -0.127 0.000 0.756 157 E HN 0.796 nan 8.360 nan 0.000 0.459 158 Q N 0.644 120.233 119.800 -0.352 0.000 2.119 158 Q HA 0.013 4.354 4.340 0.000 0.000 0.201 158 Q C 2.565 178.168 176.000 -0.661 0.000 0.972 158 Q CA 1.035 56.561 55.803 -0.462 0.000 0.847 158 Q CB -0.117 28.302 28.738 -0.532 0.000 0.903 158 Q HN 0.265 nan 8.270 nan 0.000 0.433 159 L N 0.824 121.569 121.223 -0.796 0.000 2.046 159 L HA -0.214 4.126 4.340 0.000 0.000 0.208 159 L C 2.567 179.062 176.870 -0.625 0.000 1.077 159 L CA 1.267 55.491 54.840 -1.027 0.000 0.747 159 L CB -0.375 40.638 42.059 -1.743 0.000 0.896 159 L HN 0.164 nan 8.230 nan 0.000 0.432 160 K N -0.097 120.104 120.400 -0.332 0.000 2.097 160 K HA -0.232 4.089 4.320 0.000 0.000 0.206 160 K C 2.169 178.775 176.600 0.010 0.000 1.049 160 K CA 1.243 57.530 56.287 0.000 0.000 0.933 160 K CB -0.017 32.506 32.500 0.038 0.000 0.717 160 K HN 0.157 nan 8.250 nan 0.000 0.442 161 E N 0.164 120.337 120.200 -0.046 0.000 2.077 161 E HA -0.199 4.151 4.350 0.000 0.000 0.193 161 E C 1.559 178.263 176.600 0.174 0.000 0.989 161 E CA 1.069 57.490 56.400 0.035 0.000 0.800 161 E CB -0.173 29.527 29.700 -0.000 0.000 0.746 161 E HN 0.396 nan 8.360 nan 0.000 0.452 162 W N 1.109 122.349 121.300 -0.101 0.000 2.421 162 W HA -0.060 4.600 4.660 0.000 0.000 0.270 162 W C 2.280 178.782 176.519 -0.027 0.000 1.233 162 W CA 1.398 58.699 57.345 -0.073 0.000 1.226 162 W CB -0.863 28.526 29.460 -0.119 0.000 1.121 162 W HN 0.075 nan 8.180 nan 0.000 0.579 163 T N -0.373 114.305 114.554 0.207 0.000 3.014 163 T HA -0.034 4.316 4.350 0.000 0.000 0.263 163 T C 0.604 175.359 174.700 0.092 0.000 1.078 163 T CA 0.617 62.808 62.100 0.152 0.000 1.135 163 T CB 0.175 69.150 68.868 0.178 0.000 0.895 163 T HN 0.061 nan 8.240 nan 0.000 0.480 164 E N 0.000 120.250 120.200 0.083 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 0.053 0.000 0.976 164 E CB 0.000 29.727 29.700 0.045 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440