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 2iuw_1_A DATA FIRST_RESID 67 DATA SEQUENCE SHMRVIDREG VYEISLSPTG VSRVCLYPGF VDVKEADWIL EQLCQDVPWK DATA SEQUENCE QRTGIREDIT YQQPRLTAWY GELPYTYSRI TMEPNPHWHP VLRTLKNRIE DATA SEQUENCE ENTGHTFNSL XCNLYRNEKD SVDWHSDDEP SLGRCPIIAS LSFGATRTFE DATA SEQUENCE MRKKPPXXXX XXXXYVERVK IPLDHGTLLI MEGATQADWQ HRVPKEYHSR DATA SEQUENCE EPRVNLTFRT VYP 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 67 S HA 0.000 nan 4.470 nan 0.000 0.327 67 S C 0.000 174.496 174.600 -0.174 0.000 1.055 67 S CA 0.000 58.113 58.200 -0.145 0.000 1.107 67 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 68 H N 2.549 121.630 119.070 0.019 0.000 2.536 68 H HA 0.253 4.807 4.556 -0.002 0.000 0.276 68 H C 0.312 175.691 175.328 0.085 0.000 1.019 68 H CA 0.426 56.506 56.048 0.054 0.000 1.159 68 H CB 0.147 29.957 29.762 0.080 0.000 1.373 68 H HN 0.524 nan 8.280 nan 0.000 0.584 69 M N 0.671 120.360 119.600 0.148 0.000 2.395 69 M HA 0.393 4.872 4.480 -0.003 0.000 0.307 69 M C -1.323 175.024 176.300 0.079 0.000 1.091 69 M CA -0.410 54.966 55.300 0.127 0.000 0.919 69 M CB 2.218 34.883 32.600 0.109 0.000 1.662 69 M HN -0.188 nan 8.290 nan 0.000 0.440 70 R N 3.081 123.622 120.500 0.069 0.000 2.621 70 R HA 0.774 5.113 4.340 -0.003 0.000 0.292 70 R C -1.625 174.672 176.300 -0.005 0.000 0.969 70 R CA -1.027 55.087 56.100 0.022 0.000 0.887 70 R CB 2.416 32.720 30.300 0.006 0.000 1.180 70 R HN 0.622 nan 8.270 nan 0.000 0.450 71 V N 4.820 124.719 119.914 -0.025 0.000 2.398 71 V HA 0.488 4.606 4.120 -0.003 0.000 0.286 71 V C -0.020 176.019 176.094 -0.093 0.000 1.026 71 V CA -0.579 61.695 62.300 -0.044 0.000 0.868 71 V CB 1.618 33.428 31.823 -0.022 0.000 0.982 71 V HN 0.592 nan 8.190 nan 0.000 0.443 72 I N 4.823 125.304 120.570 -0.148 0.000 2.418 72 I HA 0.449 4.617 4.170 -0.003 0.000 0.287 72 I C -0.344 175.676 176.117 -0.162 0.000 1.008 72 I CA -0.244 60.914 61.300 -0.236 0.000 1.104 72 I CB 1.993 39.682 38.000 -0.518 0.000 1.264 72 I HN 0.789 nan 8.210 nan 0.000 0.438 73 D N 4.341 124.682 120.400 -0.098 0.000 2.582 73 D HA 0.103 4.742 4.640 -0.003 0.000 0.246 73 D C 0.149 176.433 176.300 -0.027 0.000 1.334 73 D CA -0.354 53.609 54.000 -0.063 0.000 0.805 73 D CB 0.504 41.280 40.800 -0.040 0.000 1.087 73 D HN 0.097 nan 8.370 nan 0.000 0.499 74 R N 0.948 121.450 120.500 0.005 0.000 2.604 74 R HA 0.391 4.729 4.340 -0.003 0.000 0.287 74 R C 0.020 176.374 176.300 0.089 0.000 0.970 74 R CA -0.731 55.404 56.100 0.057 0.000 0.946 74 R CB 1.080 31.434 30.300 0.090 0.000 1.127 74 R HN 0.234 nan 8.270 nan 0.000 0.473 75 E N 0.599 120.818 120.200 0.032 0.000 2.502 75 E HA 0.254 4.602 4.350 -0.003 0.000 0.261 75 E C -0.159 176.402 176.600 -0.064 0.000 0.974 75 E CA 0.605 56.989 56.400 -0.028 0.000 0.936 75 E CB 0.433 30.145 29.700 0.021 0.000 0.926 75 E HN 0.753 nan 8.360 nan 0.000 0.459 76 G N 1.377 110.048 108.800 -0.216 0.000 2.321 76 G HA2 0.222 4.180 3.960 -0.003 0.000 0.298 76 G HA3 0.222 4.180 3.960 -0.003 0.000 0.298 76 G C -1.584 172.999 174.900 -0.528 0.000 1.385 76 G CA -0.594 44.266 45.100 -0.400 0.000 0.856 76 G HN 0.474 nan 8.290 nan 0.000 0.584 77 V N 0.731 120.296 119.914 -0.581 0.000 2.370 77 V HA 0.615 4.733 4.120 -0.003 0.000 0.283 77 V C -1.103 174.656 176.094 -0.558 0.000 1.023 77 V CA -0.543 61.526 62.300 -0.386 0.000 0.857 77 V CB 0.850 32.569 31.823 -0.173 0.000 0.985 77 V HN 0.590 nan 8.190 nan 0.000 0.443 78 Y N 2.186 122.436 120.300 -0.082 0.000 2.331 78 Y HA 0.450 4.999 4.550 -0.002 0.000 0.334 78 Y C 0.457 176.321 175.900 -0.061 0.000 0.960 78 Y CA -0.797 57.261 58.100 -0.071 0.000 1.130 78 Y CB 1.556 39.959 38.460 -0.096 0.000 1.164 78 Y HN 0.591 nan 8.280 nan 0.000 0.458 79 E N 4.782 125.034 120.200 0.087 0.000 2.001 79 E HA 0.176 4.525 4.350 -0.003 0.000 0.279 79 E C 0.786 177.439 176.600 0.088 0.000 1.045 79 E CA -0.135 56.306 56.400 0.068 0.000 0.833 79 E CB 0.639 30.373 29.700 0.058 0.000 1.077 79 E HN 0.792 nan 8.360 nan 0.000 0.397 80 I N -0.223 120.371 120.570 0.041 0.000 3.059 80 I HA 0.038 4.207 4.170 -0.003 0.000 0.270 80 I C 0.560 176.842 176.117 0.276 0.000 1.238 80 I CA 0.000 61.325 61.300 0.041 0.000 1.478 80 I CB 0.192 37.992 38.000 -0.333 0.000 1.097 80 I HN 0.209 nan 8.210 nan 0.000 0.455 81 S N -0.079 115.792 115.700 0.286 0.000 2.587 81 S HA 0.550 5.018 4.470 -0.003 0.000 0.269 81 S C -0.437 174.291 174.600 0.214 0.000 1.154 81 S CA -0.874 57.522 58.200 0.327 0.000 0.824 81 S CB 1.555 65.059 63.200 0.507 0.000 1.118 81 S HN 0.161 nan 8.310 nan 0.000 0.462 82 L N 1.121 122.439 121.223 0.159 0.000 2.966 82 L HA 0.421 4.760 4.340 -0.003 0.000 0.262 82 L C 0.375 177.300 176.870 0.091 0.000 1.165 82 L CA 0.142 55.049 54.840 0.112 0.000 0.978 82 L CB 0.589 42.700 42.059 0.087 0.000 1.337 82 L HN 0.941 nan 8.230 nan 0.000 0.563 83 S N -2.229 113.527 115.700 0.093 0.000 2.588 83 S HA 0.464 4.933 4.470 -0.003 0.000 0.269 83 S C -2.536 172.084 174.600 0.034 0.000 1.157 83 S CA -0.809 57.425 58.200 0.056 0.000 0.824 83 S CB 1.777 64.999 63.200 0.036 0.000 1.126 83 S HN -0.223 nan 8.310 nan 0.000 0.464 84 P HA 0.131 nan 4.420 nan 0.000 0.231 84 P C 0.972 178.288 177.300 0.026 0.000 1.168 84 P CA 0.738 63.843 63.100 0.008 0.000 0.779 84 P CB -0.185 31.506 31.700 -0.015 0.000 0.844 85 T N -1.608 112.973 114.554 0.044 0.000 3.009 85 T HA 0.354 4.702 4.350 -0.003 0.000 0.258 85 T C 1.079 175.813 174.700 0.057 0.000 1.063 85 T CA 1.198 63.329 62.100 0.051 0.000 1.139 85 T CB -0.088 68.818 68.868 0.064 0.000 0.890 85 T HN 0.339 nan 8.240 nan 0.000 0.471 86 G N 0.275 109.117 108.800 0.071 0.000 2.350 86 G HA2 0.264 4.223 3.960 -0.003 0.000 0.276 86 G HA3 0.264 4.223 3.960 -0.003 0.000 0.276 86 G C -1.434 173.521 174.900 0.092 0.000 1.313 86 G CA -0.437 44.704 45.100 0.069 0.000 0.903 86 G HN 0.144 nan 8.290 nan 0.000 0.490 87 V N 0.851 120.814 119.914 0.081 0.000 2.521 87 V HA 0.535 4.653 4.120 -0.003 0.000 0.286 87 V C 0.337 176.493 176.094 0.102 0.000 1.034 87 V CA 0.372 62.725 62.300 0.090 0.000 1.045 87 V CB 0.945 32.807 31.823 0.065 0.000 0.974 87 V HN 0.914 nan 8.190 nan 0.000 0.480 88 S N 7.672 123.449 115.700 0.129 0.000 2.429 88 S HA 0.557 5.026 4.470 -0.003 0.000 0.302 88 S C -0.250 174.360 174.600 0.017 0.000 1.115 88 S CA -0.487 57.770 58.200 0.095 0.000 1.095 88 S CB 0.710 64.009 63.200 0.164 0.000 0.987 88 S HN 0.832 nan 8.310 nan 0.000 0.474 89 R N 2.485 122.986 120.500 0.002 0.000 2.534 89 R HA 0.676 5.015 4.340 -0.003 0.000 0.301 89 R C -1.150 175.136 176.300 -0.023 0.000 0.961 89 R CA -0.625 55.474 56.100 -0.001 0.000 0.871 89 R CB 1.101 31.414 30.300 0.023 0.000 1.170 89 R HN 0.522 nan 8.270 nan 0.000 0.446 90 V N 0.651 120.555 119.914 -0.017 0.000 2.735 90 V HA 0.710 4.829 4.120 -0.003 0.000 0.310 90 V C -0.882 175.230 176.094 0.029 0.000 1.061 90 V CA -0.867 61.416 62.300 -0.030 0.000 0.913 90 V CB 1.677 33.442 31.823 -0.097 0.000 1.005 90 V HN 0.818 nan 8.190 nan 0.000 0.428 91 C N 5.312 124.590 119.300 -0.038 0.000 2.441 91 C HA 0.810 5.269 4.460 -0.003 0.000 0.318 91 C C -0.434 174.347 174.990 -0.348 0.000 1.222 91 C CA -0.477 58.451 59.018 -0.150 0.000 1.474 91 C CB 0.809 28.520 27.740 -0.048 0.000 2.125 91 C HN 0.955 nan 8.230 nan 0.000 0.479 92 L N 3.395 124.314 121.223 -0.507 0.000 2.341 92 L HA 0.601 4.940 4.340 -0.003 0.000 0.278 92 L C -1.340 175.089 176.870 -0.736 0.000 1.005 92 L CA -0.149 54.426 54.840 -0.440 0.000 0.818 92 L CB 0.807 42.770 42.059 -0.159 0.000 1.259 92 L HN 0.717 nan 8.230 nan 0.000 0.418 93 Y N 5.233 125.514 120.300 -0.031 0.000 2.705 93 Y HA 0.423 4.972 4.550 -0.002 0.000 0.355 93 Y C -2.252 173.660 175.900 0.020 0.000 1.039 93 Y CA -2.322 55.782 58.100 0.008 0.000 1.233 93 Y CB 0.717 39.182 38.460 0.008 0.000 1.103 93 Y HN 0.518 nan 8.280 nan 0.000 0.624 94 P HA 0.101 nan 4.420 nan 0.000 0.269 94 P C 0.931 178.292 177.300 0.102 0.000 1.209 94 P CA 1.009 64.148 63.100 0.064 0.000 0.776 94 P CB 0.878 32.598 31.700 0.034 0.000 0.876 95 G N 1.846 110.687 108.800 0.068 0.000 2.153 95 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.252 95 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.252 95 G C 0.657 175.608 174.900 0.084 0.000 0.994 95 G CA 0.204 45.337 45.100 0.054 0.000 0.698 95 G HN 0.510 nan 8.290 nan 0.000 0.521 96 F N 0.545 120.481 119.950 -0.023 0.000 2.120 96 F HA 0.123 4.648 4.527 -0.002 0.000 0.300 96 F C 1.350 177.128 175.800 -0.035 0.000 1.095 96 F CA 1.956 59.938 58.000 -0.030 0.000 1.249 96 F CB 0.185 39.162 39.000 -0.038 0.000 0.995 96 F HN 0.120 nan 8.300 nan 0.000 0.480 97 V N 3.045 122.952 119.914 -0.012 0.000 2.398 97 V HA 0.175 4.293 4.120 -0.003 0.000 0.286 97 V C -0.341 175.728 176.094 -0.042 0.000 1.026 97 V CA -1.101 61.167 62.300 -0.054 0.000 0.868 97 V CB 1.061 32.944 31.823 0.101 0.000 0.982 97 V HN 0.213 nan 8.190 nan 0.000 0.443 98 D N 4.399 124.777 120.400 -0.038 0.000 2.361 98 D HA 0.060 4.699 4.640 -0.003 0.000 0.239 98 D C 1.191 177.500 176.300 0.014 0.000 1.200 98 D CA -0.307 53.687 54.000 -0.010 0.000 0.915 98 D CB 1.715 42.513 40.800 -0.005 0.000 1.170 98 D HN 0.138 nan 8.370 nan 0.000 0.444 99 V N 1.295 121.237 119.914 0.047 0.000 2.343 99 V HA -0.232 3.886 4.120 -0.003 0.000 0.247 99 V C 2.402 178.594 176.094 0.163 0.000 1.051 99 V CA 1.673 64.041 62.300 0.114 0.000 1.036 99 V CB -0.560 31.352 31.823 0.148 0.000 0.654 99 V HN 0.546 nan 8.190 nan 0.000 0.451 100 K N -0.093 120.379 120.400 0.120 0.000 2.103 100 K HA -0.155 4.163 4.320 -0.003 0.000 0.204 100 K C 2.079 178.778 176.600 0.165 0.000 1.052 100 K CA 1.356 57.722 56.287 0.131 0.000 0.945 100 K CB -0.302 32.243 32.500 0.075 0.000 0.722 100 K HN 0.605 nan 8.250 nan 0.000 0.443 101 E N 0.742 121.024 120.200 0.136 0.000 2.106 101 E HA -0.106 4.243 4.350 -0.003 0.000 0.192 101 E C 1.843 178.559 176.600 0.194 0.000 0.984 101 E CA 0.886 57.393 56.400 0.177 0.000 0.806 101 E CB 0.037 29.806 29.700 0.115 0.000 0.750 101 E HN 0.245 nan 8.360 nan 0.000 0.458 102 A N 1.201 124.111 122.820 0.150 0.000 1.933 102 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 102 A C 1.737 179.501 177.584 0.300 0.000 1.175 102 A CA 1.746 53.876 52.037 0.155 0.000 0.628 102 A CB -0.455 18.350 19.000 -0.326 0.000 0.814 102 A HN 0.260 nan 8.150 nan 0.000 0.444 103 D N -1.135 119.511 120.400 0.412 0.000 2.104 103 D HA -0.187 4.451 4.640 -0.003 0.000 0.194 103 D C 1.682 178.181 176.300 0.331 0.000 0.994 103 D CA 1.141 55.385 54.000 0.406 0.000 0.830 103 D CB -0.476 40.505 40.800 0.303 0.000 0.959 103 D HN 0.805 nan 8.370 nan 0.000 0.452 104 W N 1.084 122.429 121.300 0.075 0.000 2.418 104 W HA -0.089 4.569 4.660 -0.002 0.000 0.292 104 W C 1.918 178.419 176.519 -0.029 0.000 1.213 104 W CA 0.362 57.722 57.345 0.024 0.000 1.283 104 W CB -0.064 29.408 29.460 0.020 0.000 1.119 104 W HN -0.094 nan 8.180 nan 0.000 0.542 105 I N 0.776 121.248 120.570 -0.164 0.000 2.226 105 I HA -0.342 3.827 4.170 -0.003 0.000 0.245 105 I C 2.510 178.341 176.117 -0.478 0.000 1.100 105 I CA 1.015 62.023 61.300 -0.486 0.000 1.374 105 I CB -0.830 36.812 38.000 -0.596 0.000 1.057 105 I HN 0.001 nan 8.210 nan 0.000 0.413 106 L N 0.827 121.883 121.223 -0.279 0.000 2.012 106 L HA -0.239 4.099 4.340 -0.003 0.000 0.210 106 L C 2.481 179.305 176.870 -0.077 0.000 1.073 106 L CA 1.973 56.747 54.840 -0.110 0.000 0.748 106 L CB -0.730 41.427 42.059 0.164 0.000 0.891 106 L HN 0.190 nan 8.230 nan 0.000 0.431 107 E N -0.372 119.805 120.200 -0.040 0.000 2.051 107 E HA -0.259 4.090 4.350 -0.003 0.000 0.192 107 E C 2.165 178.683 176.600 -0.136 0.000 0.991 107 E CA 1.665 58.056 56.400 -0.015 0.000 0.799 107 E CB -0.300 29.482 29.700 0.137 0.000 0.748 107 E HN 0.708 nan 8.360 nan 0.000 0.449 108 Q N 0.202 119.777 119.800 -0.376 0.000 2.119 108 Q HA -0.055 4.283 4.340 -0.003 0.000 0.201 108 Q C 2.469 178.293 176.000 -0.294 0.000 0.972 108 Q CA 0.894 56.449 55.803 -0.414 0.000 0.847 108 Q CB -0.062 28.270 28.738 -0.676 0.000 0.903 108 Q HN 0.255 nan 8.270 nan 0.000 0.433 109 L N -0.487 120.562 121.223 -0.290 0.000 2.072 109 L HA -0.165 4.174 4.340 -0.003 0.000 0.205 109 L C 2.541 179.488 176.870 0.129 0.000 1.079 109 L CA 0.434 55.158 54.840 -0.194 0.000 0.752 109 L CB -0.487 41.469 42.059 -0.170 0.000 0.906 109 L HN 0.365 nan 8.230 nan 0.000 0.436 110 C N -0.052 119.340 119.300 0.154 0.000 2.398 110 C HA -0.223 4.235 4.460 -0.003 0.000 0.276 110 C C 2.891 178.052 174.990 0.284 0.000 1.222 110 C CA 1.082 60.253 59.018 0.255 0.000 1.746 110 C CB -0.829 26.953 27.740 0.070 0.000 2.039 110 C HN 0.542 nan 8.230 nan 0.000 0.470 111 Q N -0.414 119.456 119.800 0.116 0.000 2.187 111 Q HA -0.099 4.240 4.340 -0.003 0.000 0.199 111 Q C 1.349 177.394 176.000 0.074 0.000 0.957 111 Q CA 1.139 56.999 55.803 0.095 0.000 0.857 111 Q CB -0.057 28.712 28.738 0.052 0.000 0.929 111 Q HN 0.663 nan 8.270 nan 0.000 0.453 112 D N -0.531 119.874 120.400 0.007 0.000 2.380 112 D HA 0.047 4.685 4.640 -0.003 0.000 0.212 112 D C 0.137 176.380 176.300 -0.094 0.000 1.021 112 D CA 0.156 54.155 54.000 -0.001 0.000 0.884 112 D CB 0.562 41.412 40.800 0.085 0.000 1.001 112 D HN -0.085 nan 8.370 nan 0.000 0.506 113 V N 3.732 123.474 119.914 -0.287 0.000 2.655 113 V HA 0.098 4.216 4.120 -0.003 0.000 0.300 113 V C -1.958 173.726 176.094 -0.682 0.000 1.044 113 V CA -0.793 61.154 62.300 -0.589 0.000 1.095 113 V CB 0.966 32.079 31.823 -1.184 0.000 0.952 113 V HN 0.044 nan 8.190 nan 0.000 0.485 114 P HA 0.100 nan 4.420 nan 0.000 0.231 114 P C -0.693 176.452 177.300 -0.258 0.000 1.811 114 P CA -0.421 62.509 63.100 -0.284 0.000 1.051 114 P CB -0.275 31.307 31.700 -0.196 0.000 1.951 115 W N 2.944 124.212 121.300 -0.054 0.000 2.223 115 W HA 0.181 4.840 4.660 -0.002 0.000 0.334 115 W C 0.897 177.377 176.519 -0.065 0.000 1.334 115 W CA -0.072 57.230 57.345 -0.071 0.000 1.246 115 W CB 0.533 29.951 29.460 -0.070 0.000 1.184 115 W HN 0.101 nan 8.180 nan 0.000 0.563 116 K N 1.707 122.210 120.400 0.172 0.000 2.477 116 K HA 0.216 4.534 4.320 -0.003 0.000 0.255 116 K C -1.112 175.517 176.600 0.047 0.000 0.952 116 K CA -1.318 55.016 56.287 0.078 0.000 0.826 116 K CB 2.268 34.783 32.500 0.024 0.000 1.331 116 K HN 0.380 nan 8.250 nan 0.000 0.437 117 Q N 3.121 122.927 119.800 0.012 0.000 2.337 117 Q HA 0.161 4.499 4.340 -0.003 0.000 0.255 117 Q C -0.883 175.092 176.000 -0.041 0.000 0.997 117 Q CA -0.189 55.600 55.803 -0.022 0.000 0.925 117 Q CB 0.607 29.329 28.738 -0.026 0.000 1.212 117 Q HN 0.342 nan 8.270 nan 0.000 0.436 118 R N 1.772 122.234 120.500 -0.063 0.000 2.720 118 R HA 0.430 4.768 4.340 -0.003 0.000 0.272 118 R C -0.479 175.725 176.300 -0.160 0.000 0.991 118 R CA -0.736 55.314 56.100 -0.085 0.000 1.010 118 R CB 1.485 31.750 30.300 -0.057 0.000 1.141 118 R HN 0.496 nan 8.270 nan 0.000 0.494 119 T N 0.788 115.241 114.554 -0.169 0.000 2.814 119 T HA 0.329 4.677 4.350 -0.003 0.000 0.297 119 T C 0.349 174.841 174.700 -0.346 0.000 0.956 119 T CA -0.485 61.467 62.100 -0.247 0.000 1.123 119 T CB 1.321 70.093 68.868 -0.159 0.000 0.902 119 T HN 0.706 nan 8.240 nan 0.000 0.528 120 G N 1.721 110.136 108.800 -0.641 0.000 2.568 120 G HA2 0.784 4.743 3.960 -0.003 0.000 0.313 120 G HA3 0.784 4.743 3.960 -0.003 0.000 0.313 120 G C -0.967 173.661 174.900 -0.453 0.000 1.227 120 G CA -0.974 43.732 45.100 -0.657 0.000 0.979 120 G HN 0.748 nan 8.290 nan 0.000 0.486 121 I N -0.526 120.007 120.570 -0.063 0.000 2.647 121 I HA 0.633 4.802 4.170 -0.003 0.000 0.295 121 I C -0.577 175.714 176.117 0.289 0.000 1.078 121 I CA -0.915 60.492 61.300 0.179 0.000 1.048 121 I CB 2.654 40.691 38.000 0.062 0.000 1.239 121 I HN 0.351 nan 8.210 nan 0.000 0.421 122 R N 3.750 124.404 120.500 0.256 0.000 2.508 122 R HA 0.266 4.604 4.340 -0.003 0.000 0.283 122 R C -1.037 175.304 176.300 0.067 0.000 1.120 122 R CA -0.447 55.734 56.100 0.135 0.000 0.958 122 R CB 1.449 31.801 30.300 0.087 0.000 1.215 122 R HN 0.831 nan 8.270 nan 0.000 0.427 123 E N 2.513 122.753 120.200 0.066 0.000 2.340 123 E HA -0.234 4.114 4.350 -0.003 0.000 0.240 123 E C -0.996 175.630 176.600 0.045 0.000 1.154 123 E CA 0.838 57.265 56.400 0.045 0.000 0.717 123 E CB -0.990 28.725 29.700 0.025 0.000 1.250 123 E HN 0.849 nan 8.360 nan 0.000 0.386 124 D N -1.286 119.149 120.400 0.058 0.000 2.945 124 D HA -0.208 4.431 4.640 -0.003 0.000 0.225 124 D C 0.053 176.387 176.300 0.057 0.000 1.158 124 D CA 1.688 55.720 54.000 0.053 0.000 0.805 124 D CB -1.035 39.788 40.800 0.039 0.000 1.098 124 D HN 0.658 nan 8.370 nan 0.000 0.426 125 I N -1.666 118.951 120.570 0.079 0.000 2.569 125 I HA 0.391 4.559 4.170 -0.003 0.000 0.290 125 I C -0.615 175.609 176.117 0.177 0.000 1.088 125 I CA -0.343 61.010 61.300 0.090 0.000 1.047 125 I CB 2.200 40.235 38.000 0.058 0.000 1.237 125 I HN -0.213 nan 8.210 nan 0.000 0.421 126 T N 8.104 122.742 114.554 0.139 0.000 2.884 126 T HA 0.483 4.831 4.350 -0.003 0.000 0.298 126 T C -0.749 174.079 174.700 0.213 0.000 0.998 126 T CA 0.329 62.507 62.100 0.130 0.000 1.124 126 T CB 0.156 69.048 68.868 0.040 0.000 0.931 126 T HN 0.622 nan 8.240 nan 0.000 0.531 127 Y N -0.006 120.284 120.300 -0.017 0.000 2.624 127 Y HA 0.548 5.097 4.550 -0.002 0.000 0.334 127 Y C -1.000 174.889 175.900 -0.020 0.000 1.155 127 Y CA -1.602 56.489 58.100 -0.015 0.000 1.046 127 Y CB 1.064 39.518 38.460 -0.011 0.000 1.316 127 Y HN 0.176 nan 8.280 nan 0.000 0.457 128 Q N 2.918 122.717 119.800 -0.002 0.000 2.288 128 Q HA 0.218 4.556 4.340 -0.003 0.000 0.258 128 Q C -0.920 175.061 176.000 -0.033 0.000 0.957 128 Q CA -0.178 55.569 55.803 -0.094 0.000 0.919 128 Q CB 1.576 30.300 28.738 -0.022 0.000 1.185 128 Q HN 0.805 nan 8.270 nan 0.000 0.408 129 Q N 3.936 123.627 119.800 -0.183 0.000 2.337 129 Q HA 0.096 4.435 4.340 -0.003 0.000 0.270 129 Q C -1.754 174.263 176.000 0.028 0.000 1.002 129 Q CA -1.345 54.444 55.803 -0.023 0.000 0.888 129 Q CB 0.341 29.011 28.738 -0.114 0.000 1.222 129 Q HN 0.277 nan 8.270 nan 0.000 0.400 130 P HA 0.030 nan 4.420 nan 0.000 0.218 130 P C -1.071 176.221 177.300 -0.013 0.000 1.793 130 P CA 0.292 63.415 63.100 0.039 0.000 0.941 130 P CB -0.178 31.563 31.700 0.068 0.000 1.919 131 R N -0.250 120.201 120.500 -0.081 0.000 2.753 131 R HA 0.443 4.781 4.340 -0.003 0.000 0.272 131 R C -1.616 174.575 176.300 -0.182 0.000 1.034 131 R CA -1.013 54.962 56.100 -0.210 0.000 0.869 131 R CB 0.283 30.338 30.300 -0.408 0.000 1.264 131 R HN -0.101 nan 8.270 nan 0.000 0.481 132 L N 1.354 122.444 121.223 -0.222 0.000 2.343 132 L HA 0.680 5.019 4.340 -0.003 0.000 0.275 132 L C 0.065 176.955 176.870 0.034 0.000 1.056 132 L CA -0.743 54.052 54.840 -0.074 0.000 0.804 132 L CB 1.801 43.820 42.059 -0.066 0.000 1.203 132 L HN 0.988 nan 8.230 nan 0.000 0.440 133 T N -0.875 113.771 114.554 0.153 0.000 2.864 133 T HA 0.885 5.234 4.350 -0.003 0.000 0.299 133 T C -0.862 173.854 174.700 0.028 0.000 1.166 133 T CA -0.793 61.366 62.100 0.098 0.000 1.007 133 T CB 2.352 71.182 68.868 -0.062 0.000 1.219 133 T HN 0.861 nan 8.240 nan 0.000 0.506 134 A N 0.214 122.916 122.820 -0.196 0.000 2.604 134 A HA 0.743 5.061 4.320 -0.003 0.000 0.295 134 A C -2.413 174.924 177.584 -0.412 0.000 1.067 134 A CA -1.132 50.723 52.037 -0.303 0.000 0.683 134 A CB 1.098 19.786 19.000 -0.521 0.000 1.281 134 A HN 0.798 nan 8.150 nan 0.000 0.407 135 W N -0.350 120.688 121.300 -0.438 0.000 2.844 135 W HA 0.733 5.391 4.660 -0.003 0.000 0.340 135 W C -1.224 174.873 176.519 -0.703 0.000 1.093 135 W CA -0.006 57.104 57.345 -0.392 0.000 1.212 135 W CB 1.779 31.091 29.460 -0.248 0.000 1.422 135 W HN 0.631 nan 8.180 nan 0.000 0.515 136 Y N 1.296 121.435 120.300 -0.268 0.000 2.512 136 Y HA 0.662 5.211 4.550 -0.003 0.000 0.348 136 Y C 0.924 176.463 175.900 -0.602 0.000 0.990 136 Y CA -0.205 57.500 58.100 -0.658 0.000 1.033 136 Y CB 1.939 39.617 38.460 -1.302 0.000 1.259 136 Y HN 0.768 nan 8.280 nan 0.000 0.461 137 G N 1.607 110.238 108.800 -0.281 0.000 2.528 137 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.262 137 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.262 137 G C -0.660 174.323 174.900 0.139 0.000 1.200 137 G CA -0.509 44.708 45.100 0.194 0.000 0.951 137 G HN 0.509 nan 8.290 nan 0.000 0.566 138 E N -0.074 120.237 120.200 0.185 0.000 2.366 138 E HA 0.511 4.859 4.350 -0.003 0.000 0.266 138 E C -0.145 176.437 176.600 -0.029 0.000 1.051 138 E CA -0.483 55.947 56.400 0.052 0.000 0.884 138 E CB 1.758 31.466 29.700 0.012 0.000 1.006 138 E HN 0.620 nan 8.360 nan 0.000 0.417 139 L N 3.858 124.975 121.223 -0.176 0.000 2.333 139 L HA 0.397 4.736 4.340 -0.003 0.000 0.280 139 L C -2.572 174.031 176.870 -0.446 0.000 1.004 139 L CA -2.041 52.573 54.840 -0.378 0.000 0.820 139 L CB 1.644 43.443 42.059 -0.433 0.000 1.247 139 L HN 0.171 nan 8.230 nan 0.000 0.416 140 P HA -0.028 nan 4.420 nan 0.000 0.261 140 P C -0.080 176.938 177.300 -0.470 0.000 1.173 140 P CA 0.555 63.283 63.100 -0.620 0.000 0.760 140 P CB 0.154 31.326 31.700 -0.881 0.000 0.783 141 Y N 0.869 121.041 120.300 -0.214 0.000 2.403 141 Y HA -0.185 4.363 4.550 -0.003 0.000 0.291 141 Y C 2.305 178.158 175.900 -0.078 0.000 1.143 141 Y CA 1.229 59.261 58.100 -0.113 0.000 1.257 141 Y CB -0.359 38.069 38.460 -0.054 0.000 0.984 141 Y HN 0.368 nan 8.280 nan 0.000 0.550 142 T N -3.082 111.502 114.554 0.051 0.000 3.129 142 T HA -0.008 4.340 4.350 -0.003 0.000 0.251 142 T C 0.000 174.851 174.700 0.252 0.000 1.117 142 T CA -0.024 62.153 62.100 0.129 0.000 1.034 142 T CB -0.440 68.510 68.868 0.135 0.000 0.968 142 T HN -0.087 nan 8.240 nan 0.000 0.526 143 Y N 2.239 122.507 120.300 -0.053 0.000 2.301 143 Y HA 0.569 5.118 4.550 -0.003 0.000 0.325 143 Y C 0.916 176.735 175.900 -0.135 0.000 1.203 143 Y CA -2.295 55.730 58.100 -0.126 0.000 1.255 143 Y CB 0.988 39.285 38.460 -0.272 0.000 1.232 143 Y HN 0.087 nan 8.280 nan 0.000 0.501 144 S N 3.337 119.041 115.700 0.006 0.000 2.481 144 S HA 0.117 4.586 4.470 -0.003 0.000 0.276 144 S C 1.441 175.983 174.600 -0.096 0.000 1.247 144 S CA -0.561 57.612 58.200 -0.045 0.000 1.053 144 S CB 0.208 63.371 63.200 -0.062 0.000 0.925 144 S HN 0.815 nan 8.310 nan 0.000 0.491 145 R N 4.587 125.040 120.500 -0.078 0.000 2.075 145 R HA -0.033 4.305 4.340 -0.003 0.000 0.232 145 R C 1.674 177.920 176.300 -0.090 0.000 1.126 145 R CA 1.776 57.817 56.100 -0.098 0.000 0.963 145 R CB -0.323 29.942 30.300 -0.059 0.000 0.858 145 R HN 0.833 nan 8.270 nan 0.000 0.435 146 I N 0.467 120.997 120.570 -0.066 0.000 2.315 146 I HA -0.211 3.957 4.170 -0.003 0.000 0.248 146 I C 1.962 178.039 176.117 -0.067 0.000 1.117 146 I CA 1.509 62.775 61.300 -0.058 0.000 1.404 146 I CB -0.265 37.709 38.000 -0.044 0.000 1.071 146 I HN 0.239 nan 8.210 nan 0.000 0.419 147 T N 0.409 114.916 114.554 -0.078 0.000 2.896 147 T HA -0.011 4.337 4.350 -0.003 0.000 0.263 147 T C 1.774 176.426 174.700 -0.081 0.000 1.050 147 T CA 1.037 63.089 62.100 -0.080 0.000 1.140 147 T CB 0.046 68.856 68.868 -0.097 0.000 0.877 147 T HN 0.132 nan 8.240 nan 0.000 0.457 148 M N 0.594 120.119 119.600 -0.125 0.000 2.510 148 M HA 0.216 4.695 4.480 -0.003 0.000 0.256 148 M C 0.369 176.614 176.300 -0.091 0.000 1.132 148 M CA 0.525 55.748 55.300 -0.128 0.000 1.105 148 M CB -0.703 31.623 32.600 -0.456 0.000 1.375 148 M HN 0.306 nan 8.290 nan 0.000 0.477 149 E N 1.066 121.197 120.200 -0.115 0.000 2.228 149 E HA -0.155 4.193 4.350 -0.003 0.000 0.213 149 E C -2.119 174.405 176.600 -0.127 0.000 1.282 149 E CA -0.209 56.129 56.400 -0.104 0.000 0.707 149 E CB -1.626 28.021 29.700 -0.087 0.000 1.150 149 E HN 0.363 nan 8.360 nan 0.000 0.362 150 P HA -0.024 nan 4.420 nan 0.000 0.268 150 P C -0.314 176.888 177.300 -0.163 0.000 1.204 150 P CA 0.102 63.120 63.100 -0.138 0.000 0.768 150 P CB 0.667 32.286 31.700 -0.135 0.000 0.842 151 N N 4.270 122.803 118.700 -0.277 0.000 2.422 151 N HA 0.171 4.910 4.740 -0.003 0.000 0.266 151 N C -1.538 173.937 175.510 -0.059 0.000 1.007 151 N CA -2.569 50.366 53.050 -0.191 0.000 0.941 151 N CB 1.015 39.312 38.487 -0.316 0.000 1.115 151 N HN 0.224 nan 8.380 nan 0.000 0.492 152 P HA -0.071 nan 4.420 nan 0.000 0.233 152 P C -0.178 177.312 177.300 0.317 0.000 1.167 152 P CA 0.774 63.980 63.100 0.176 0.000 0.770 152 P CB 0.189 31.984 31.700 0.158 0.000 0.837 153 H N -0.183 119.001 119.070 0.190 0.000 2.690 153 H HA 0.114 4.669 4.556 -0.003 0.000 0.289 153 H C -0.703 174.834 175.328 0.347 0.000 1.089 153 H CA -0.700 55.501 56.048 0.255 0.000 1.299 153 H CB 0.033 29.883 29.762 0.147 0.000 1.405 153 H HN -0.103 nan 8.280 nan 0.000 0.463 154 W N 4.430 125.612 121.300 -0.197 0.000 2.238 154 W HA 0.066 4.724 4.660 -0.002 0.000 0.321 154 W C 1.045 177.385 176.519 -0.298 0.000 1.293 154 W CA -0.192 57.047 57.345 -0.177 0.000 1.204 154 W CB 0.053 29.416 29.460 -0.162 0.000 1.167 154 W HN 0.535 nan 8.180 nan 0.000 0.553 155 H N 5.895 124.834 119.070 -0.219 0.000 3.001 155 H HA -0.049 4.506 4.556 -0.002 0.000 0.334 155 H C -1.319 173.950 175.328 -0.099 0.000 1.034 155 H CA -0.417 55.545 56.048 -0.145 0.000 1.420 155 H CB 1.043 30.649 29.762 -0.260 0.000 1.405 155 H HN 0.156 nan 8.280 nan 0.000 0.593 156 P HA -0.173 nan 4.420 nan 0.000 0.216 156 P C 1.779 179.131 177.300 0.087 0.000 1.150 156 P CA 0.812 63.882 63.100 -0.049 0.000 0.837 156 P CB 0.218 31.852 31.700 -0.110 0.000 0.786 157 V N -0.241 119.842 119.914 0.281 0.000 2.407 157 V HA -0.207 3.912 4.120 -0.003 0.000 0.248 157 V C 2.624 178.757 176.094 0.065 0.000 1.055 157 V CA 1.529 63.892 62.300 0.107 0.000 1.049 157 V CB -1.203 30.595 31.823 -0.042 0.000 0.662 157 V HN 0.049 nan 8.190 nan 0.000 0.455 158 L N -0.427 120.843 121.223 0.079 0.000 2.093 158 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 158 L C 2.717 179.739 176.870 0.253 0.000 1.085 158 L CA 1.339 56.251 54.840 0.121 0.000 0.755 158 L CB -0.550 41.457 42.059 -0.088 0.000 0.904 158 L HN 0.261 nan 8.230 nan 0.000 0.435 159 R N 0.243 120.840 120.500 0.162 0.000 2.081 159 R HA -0.122 4.216 4.340 -0.003 0.000 0.235 159 R C 2.198 178.488 176.300 -0.018 0.000 1.131 159 R CA 2.115 58.214 56.100 -0.002 0.000 0.960 159 R CB -0.905 29.357 30.300 -0.062 0.000 0.856 159 R HN 0.146 nan 8.270 nan 0.000 0.436 160 T N 1.068 115.632 114.554 0.017 0.000 2.708 160 T HA -0.087 4.261 4.350 -0.003 0.000 0.266 160 T C 1.705 176.420 174.700 0.025 0.000 1.037 160 T CA 1.637 63.743 62.100 0.009 0.000 1.146 160 T CB -0.196 68.684 68.868 0.020 0.000 0.865 160 T HN 0.147 nan 8.240 nan 0.000 0.435 161 L N 0.667 121.936 121.223 0.078 0.000 2.093 161 L HA -0.057 4.282 4.340 -0.003 0.000 0.208 161 L C 2.694 179.555 176.870 -0.015 0.000 1.085 161 L CA 1.228 56.133 54.840 0.109 0.000 0.755 161 L CB -0.465 41.736 42.059 0.237 0.000 0.904 161 L HN 0.223 nan 8.230 nan 0.000 0.435 162 K N 0.389 120.788 120.400 -0.002 0.000 2.032 162 K HA -0.221 4.098 4.320 -0.003 0.000 0.209 162 K C 1.906 178.411 176.600 -0.159 0.000 1.048 162 K CA 1.848 58.018 56.287 -0.196 0.000 0.927 162 K CB -0.007 32.448 32.500 -0.075 0.000 0.712 162 K HN 0.264 nan 8.250 nan 0.000 0.441 163 N N 0.768 119.410 118.700 -0.097 0.000 2.188 163 N HA -0.160 4.579 4.740 -0.003 0.000 0.184 163 N C 1.812 177.300 175.510 -0.037 0.000 1.018 163 N CA 1.037 54.044 53.050 -0.072 0.000 0.858 163 N CB -0.274 38.172 38.487 -0.068 0.000 0.989 163 N HN 0.271 nan 8.380 nan 0.000 0.426 164 R N 0.743 121.236 120.500 -0.013 0.000 2.081 164 R HA 0.061 4.399 4.340 -0.003 0.000 0.235 164 R C 2.115 178.492 176.300 0.128 0.000 1.131 164 R CA 0.883 57.006 56.100 0.038 0.000 0.960 164 R CB -0.197 30.133 30.300 0.050 0.000 0.856 164 R HN 0.162 nan 8.270 nan 0.000 0.436 165 I N 0.689 121.293 120.570 0.057 0.000 2.226 165 I HA -0.253 3.916 4.170 -0.003 0.000 0.245 165 I C 2.021 178.137 176.117 -0.000 0.000 1.100 165 I CA 1.505 62.779 61.300 -0.044 0.000 1.374 165 I CB -0.266 37.492 38.000 -0.405 0.000 1.057 165 I HN 0.314 nan 8.210 nan 0.000 0.413 166 E N 0.689 120.896 120.200 0.012 0.000 2.072 166 E HA -0.232 4.117 4.350 -0.003 0.000 0.191 166 E C 2.051 178.643 176.600 -0.012 0.000 0.985 166 E CA 1.196 57.621 56.400 0.042 0.000 0.801 166 E CB -0.093 29.619 29.700 0.019 0.000 0.750 166 E HN 0.527 nan 8.360 nan 0.000 0.452 167 E N 0.554 120.745 120.200 -0.014 0.000 2.150 167 E HA -0.139 4.210 4.350 -0.003 0.000 0.193 167 E C 1.631 178.213 176.600 -0.030 0.000 0.985 167 E CA 0.977 57.359 56.400 -0.029 0.000 0.814 167 E CB -0.022 29.661 29.700 -0.027 0.000 0.752 167 E HN 0.202 nan 8.360 nan 0.000 0.466 168 N N -0.671 118.033 118.700 0.007 0.000 2.336 168 N HA -0.081 4.658 4.740 -0.003 0.000 0.177 168 N C 1.795 177.264 175.510 -0.069 0.000 1.018 168 N CA 1.488 54.540 53.050 0.003 0.000 0.878 168 N CB 0.249 38.825 38.487 0.149 0.000 0.997 168 N HN 0.136 nan 8.380 nan 0.000 0.433 169 T N -3.752 110.753 114.554 -0.081 0.000 3.054 169 T HA 0.250 4.598 4.350 -0.003 0.000 0.259 169 T C 1.640 176.184 174.700 -0.261 0.000 1.092 169 T CA 0.675 62.698 62.100 -0.127 0.000 1.121 169 T CB 0.131 68.993 68.868 -0.009 0.000 0.912 169 T HN 0.231 nan 8.240 nan 0.000 0.489 170 G N 1.221 109.881 108.800 -0.233 0.000 2.176 170 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.253 170 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.253 170 G C -0.099 174.535 174.900 -0.444 0.000 0.979 170 G CA 0.170 45.071 45.100 -0.330 0.000 0.641 170 G HN 0.738 nan 8.290 nan 0.000 0.530 171 H N 0.700 119.731 119.070 -0.066 0.000 2.529 171 H HA 0.661 5.215 4.556 -0.002 0.000 0.348 171 H C 0.621 175.724 175.328 -0.375 0.000 1.152 171 H CA 0.478 56.401 56.048 -0.209 0.000 1.202 171 H CB 1.630 31.255 29.762 -0.227 0.000 1.562 171 H HN 0.420 nan 8.280 nan 0.000 0.515 172 T N -0.400 113.923 114.554 -0.386 0.000 2.945 172 T HA 0.718 5.066 4.350 -0.003 0.000 0.286 172 T C -0.442 173.780 174.700 -0.797 0.000 1.025 172 T CA -0.656 61.215 62.100 -0.382 0.000 1.039 172 T CB 1.063 69.836 68.868 -0.159 0.000 1.068 172 T HN 0.277 nan 8.240 nan 0.000 0.497 173 F N 1.060 121.032 119.950 0.037 0.000 2.613 173 F HA 0.507 5.032 4.527 -0.003 0.000 0.310 173 F C 0.618 176.486 175.800 0.115 0.000 1.085 173 F CA -1.104 56.958 58.000 0.103 0.000 0.945 173 F CB 2.082 41.210 39.000 0.214 0.000 1.298 173 F HN 0.723 nan 8.300 nan 0.000 0.455 174 N N -0.632 118.265 118.700 0.327 0.000 2.143 174 N HA 0.171 4.910 4.740 -0.003 0.000 0.229 174 N C -0.837 174.957 175.510 0.473 0.000 1.294 174 N CA -0.088 53.147 53.050 0.309 0.000 0.883 174 N CB 1.186 39.754 38.487 0.135 0.000 1.148 174 N HN 0.344 nan 8.380 nan 0.000 0.511 175 S N 0.052 116.055 115.700 0.505 0.000 2.548 175 S HA 0.751 5.219 4.470 -0.003 0.000 0.276 175 S C -1.616 173.183 174.600 0.332 0.000 1.129 175 S CA -0.629 57.810 58.200 0.399 0.000 0.931 175 S CB 0.927 64.292 63.200 0.276 0.000 1.068 175 S HN 0.261 nan 8.310 nan 0.000 0.480 179 N N 2.107 120.869 118.700 0.104 0.000 2.342 179 N HA 0.682 5.421 4.740 -0.003 0.000 0.293 179 N C -1.251 174.130 175.510 -0.216 0.000 1.026 179 N CA -0.335 52.668 53.050 -0.077 0.000 0.857 179 N CB 2.496 40.892 38.487 -0.152 0.000 1.256 179 N HN 0.762 nan 8.380 nan 0.000 0.484 180 L N 2.918 123.808 121.223 -0.555 0.000 2.343 180 L HA 0.435 4.774 4.340 -0.003 0.000 0.278 180 L C -1.317 175.190 176.870 -0.604 0.000 0.996 180 L CA -0.823 53.569 54.840 -0.746 0.000 0.831 180 L CB 0.711 41.901 42.059 -1.448 0.000 1.232 180 L HN 0.469 nan 8.230 nan 0.000 0.413 181 Y N 4.766 124.938 120.300 -0.214 0.000 2.518 181 Y HA 0.336 4.884 4.550 -0.003 0.000 0.344 181 Y C 1.242 177.052 175.900 -0.150 0.000 0.982 181 Y CA -0.528 57.489 58.100 -0.139 0.000 1.234 181 Y CB 0.912 39.321 38.460 -0.084 0.000 1.114 181 Y HN 0.556 nan 8.280 nan 0.000 0.515 182 R N 1.709 122.172 120.500 -0.061 0.000 2.096 182 R HA -0.120 4.219 4.340 -0.003 0.000 0.235 182 R C 0.074 176.355 176.300 -0.032 0.000 1.127 182 R CA 1.552 57.599 56.100 -0.089 0.000 0.968 182 R CB -0.076 30.168 30.300 -0.094 0.000 0.861 182 R HN 0.790 nan 8.270 nan 0.000 0.440 183 N N -2.122 116.580 118.700 0.004 0.000 3.449 183 N HA -0.096 4.643 4.740 -0.003 0.000 0.312 183 N C -0.011 175.512 175.510 0.022 0.000 1.557 183 N CA -0.596 52.460 53.050 0.009 0.000 0.864 183 N CB 0.088 38.577 38.487 0.002 0.000 1.799 183 N HN -0.152 nan 8.380 nan 0.000 0.554 184 E N 0.239 120.447 120.200 0.014 0.000 2.333 184 E HA -0.164 4.185 4.350 -0.003 0.000 0.198 184 E C 0.240 176.849 176.600 0.014 0.000 1.007 184 E CA 1.226 57.628 56.400 0.004 0.000 0.845 184 E CB -0.253 29.454 29.700 0.011 0.000 0.766 184 E HN 0.688 nan 8.360 nan 0.000 0.507 185 K N 0.477 120.894 120.400 0.030 0.000 2.426 185 K HA 0.069 4.388 4.320 -0.003 0.000 0.193 185 K C -0.038 176.589 176.600 0.046 0.000 1.028 185 K CA 0.079 56.389 56.287 0.038 0.000 1.047 185 K CB 0.303 32.823 32.500 0.032 0.000 0.821 185 K HN 0.040 nan 8.250 nan 0.000 0.513 186 D N 1.010 121.450 120.400 0.066 0.000 2.312 186 D HA 0.253 4.891 4.640 -0.003 0.000 0.248 186 D C -0.022 176.394 176.300 0.193 0.000 1.086 186 D CA 0.087 54.156 54.000 0.115 0.000 0.948 186 D CB 1.486 42.358 40.800 0.119 0.000 1.162 186 D HN 0.077 nan 8.370 nan 0.000 0.446 187 S N -0.976 114.869 115.700 0.242 0.000 2.636 187 S HA 0.557 5.025 4.470 -0.003 0.000 0.266 187 S C -1.568 173.184 174.600 0.252 0.000 1.147 187 S CA -0.967 57.354 58.200 0.202 0.000 0.815 187 S CB 1.317 64.540 63.200 0.038 0.000 1.119 187 S HN 0.302 nan 8.310 nan 0.000 0.470 188 V N 1.050 121.072 119.914 0.180 0.000 2.686 188 V HA 0.611 4.729 4.120 -0.003 0.000 0.306 188 V C -1.196 174.904 176.094 0.010 0.000 1.065 188 V CA -0.407 61.971 62.300 0.131 0.000 0.894 188 V CB 1.747 33.696 31.823 0.211 0.000 1.004 188 V HN 1.073 nan 8.190 nan 0.000 0.424 189 D N 3.973 124.378 120.400 0.009 0.000 2.411 189 D HA 0.250 4.888 4.640 -0.003 0.000 0.251 189 D C -0.378 175.952 176.300 0.050 0.000 1.201 189 D CA -0.156 53.811 54.000 -0.054 0.000 0.996 189 D CB 0.778 41.576 40.800 -0.005 0.000 1.101 189 D HN 0.554 nan 8.370 nan 0.000 0.504 190 W N 1.791 123.124 121.300 0.054 0.000 2.385 190 W HA 0.144 4.802 4.660 -0.003 0.000 0.336 190 W C 0.816 177.374 176.519 0.066 0.000 1.351 190 W CA 0.373 57.720 57.345 0.003 0.000 1.295 190 W CB 0.070 29.511 29.460 -0.032 0.000 1.239 190 W HN 0.255 nan 8.180 nan 0.000 0.565 191 H N -0.565 118.544 119.070 0.065 0.000 2.967 191 H HA 0.569 5.123 4.556 -0.003 0.000 0.318 191 H C -1.335 173.905 175.328 -0.147 0.000 1.375 191 H CA -1.238 54.803 56.048 -0.012 0.000 1.132 191 H CB 0.737 30.497 29.762 -0.004 0.000 1.848 191 H HN 0.173 nan 8.280 nan 0.000 0.524 192 S N 0.033 115.737 115.700 0.006 0.000 2.568 192 S HA 0.240 4.709 4.470 -0.003 0.000 0.302 192 S C -0.834 173.930 174.600 0.274 0.000 1.082 192 S CA -0.756 57.473 58.200 0.048 0.000 1.009 192 S CB 1.293 64.577 63.200 0.139 0.000 1.069 192 S HN 0.517 nan 8.310 nan 0.000 0.500 193 D N 2.347 122.964 120.400 0.361 0.000 2.631 193 D HA 0.228 4.866 4.640 -0.003 0.000 0.227 193 D C -0.132 176.326 176.300 0.262 0.000 1.146 193 D CA -0.168 54.060 54.000 0.379 0.000 1.009 193 D CB 0.078 41.122 40.800 0.408 0.000 1.057 193 D HN 0.481 nan 8.370 nan 0.000 0.509 194 D N -0.637 119.900 120.400 0.229 0.000 2.593 194 D HA -0.033 4.605 4.640 -0.003 0.000 0.241 194 D C 0.350 176.736 176.300 0.142 0.000 1.257 194 D CA -0.445 53.658 54.000 0.171 0.000 0.828 194 D CB 0.048 40.939 40.800 0.153 0.000 1.049 194 D HN 0.031 nan 8.370 nan 0.000 0.490 195 E N 1.782 122.063 120.200 0.135 0.000 2.465 195 E HA -0.016 4.332 4.350 -0.003 0.000 0.260 195 E C -1.393 175.241 176.600 0.058 0.000 0.980 195 E CA -1.079 55.360 56.400 0.065 0.000 0.927 195 E CB 1.392 31.048 29.700 -0.074 0.000 0.934 195 E HN 0.011 nan 8.360 nan 0.000 0.459 196 P HA -0.110 nan 4.420 nan 0.000 0.223 196 P C 1.078 178.441 177.300 0.105 0.000 1.151 196 P CA 1.008 64.160 63.100 0.085 0.000 0.787 196 P CB 0.081 31.832 31.700 0.084 0.000 0.788 197 S N -1.067 114.682 115.700 0.082 0.000 2.561 197 S HA 0.022 4.491 4.470 -0.003 0.000 0.225 197 S C 1.686 176.365 174.600 0.132 0.000 0.977 197 S CA 0.335 58.604 58.200 0.115 0.000 0.926 197 S CB -1.351 61.846 63.200 -0.006 0.000 0.769 197 S HN 0.101 nan 8.310 nan 0.000 0.533 198 L N 1.158 122.447 121.223 0.110 0.000 2.478 198 L HA 0.251 4.590 4.340 -0.003 0.000 0.223 198 L C 1.576 178.627 176.870 0.303 0.000 1.140 198 L CA 0.343 55.286 54.840 0.172 0.000 0.842 198 L CB -1.508 40.628 42.059 0.128 0.000 0.953 198 L HN 0.651 nan 8.230 nan 0.000 0.452 199 G N 1.013 109.952 108.800 0.230 0.000 2.828 199 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.463 199 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.463 199 G C -0.381 174.582 174.900 0.105 0.000 1.394 199 G CA -0.733 44.446 45.100 0.132 0.000 0.862 199 G HN 0.322 nan 8.290 nan 0.000 0.540 200 R N -1.223 119.312 120.500 0.058 0.000 2.491 200 R HA 0.445 4.784 4.340 -0.003 0.000 0.283 200 R C 0.746 177.086 176.300 0.066 0.000 1.072 200 R CA 0.260 56.396 56.100 0.059 0.000 1.048 200 R CB 0.165 30.486 30.300 0.035 0.000 0.983 200 R HN 1.313 nan 8.270 nan 0.000 0.450 201 C N 2.528 121.877 119.300 0.081 0.000 3.690 201 C HA -0.066 4.393 4.460 -0.003 0.000 0.295 201 C C -1.516 173.523 174.990 0.081 0.000 1.283 201 C CA -0.803 58.263 59.018 0.079 0.000 2.212 201 C CB -2.397 25.377 27.740 0.057 0.000 1.407 201 C HN 0.741 nan 8.230 nan 0.000 0.595 202 P HA 0.516 nan 4.420 nan 0.000 0.274 202 P C -0.167 177.190 177.300 0.095 0.000 1.237 202 P CA 0.021 63.197 63.100 0.126 0.000 0.793 202 P CB 0.764 32.561 31.700 0.162 0.000 0.977 203 I N 2.248 122.865 120.570 0.078 0.000 2.315 203 I HA 0.354 4.522 4.170 -0.003 0.000 0.291 203 I C 0.363 176.641 176.117 0.269 0.000 1.006 203 I CA -0.494 60.852 61.300 0.077 0.000 1.265 203 I CB 0.565 38.493 38.000 -0.120 0.000 1.387 203 I HN 0.115 nan 8.210 nan 0.000 0.475 204 I N 5.747 126.461 120.570 0.240 0.000 2.498 204 I HA 0.607 4.775 4.170 -0.003 0.000 0.290 204 I C -0.163 176.016 176.117 0.105 0.000 1.032 204 I CA -0.540 60.900 61.300 0.233 0.000 1.073 204 I CB 2.043 40.137 38.000 0.156 0.000 1.251 204 I HN 0.580 nan 8.210 nan 0.000 0.426 205 A N 4.017 126.801 122.820 -0.059 0.000 2.330 205 A HA 0.780 5.099 4.320 -0.003 0.000 0.327 205 A C -0.569 176.961 177.584 -0.090 0.000 1.155 205 A CA -0.521 51.400 52.037 -0.193 0.000 0.803 205 A CB 1.642 20.307 19.000 -0.557 0.000 1.208 205 A HN 0.584 nan 8.150 nan 0.000 0.477 206 S N 1.744 117.373 115.700 -0.119 0.000 2.605 206 S HA 0.619 5.088 4.470 -0.003 0.000 0.308 206 S C -1.435 173.103 174.600 -0.103 0.000 1.113 206 S CA -0.447 57.697 58.200 -0.095 0.000 1.049 206 S CB 0.663 63.726 63.200 -0.229 0.000 1.001 206 S HN 1.017 nan 8.310 nan 0.000 0.480 207 L N 4.519 125.736 121.223 -0.010 0.000 2.362 207 L HA 0.746 5.084 4.340 -0.003 0.000 0.275 207 L C -0.614 176.158 176.870 -0.162 0.000 0.998 207 L CA 0.163 54.949 54.840 -0.090 0.000 0.820 207 L CB 1.967 44.072 42.059 0.077 0.000 1.270 207 L HN 0.678 nan 8.230 nan 0.000 0.415 208 S N 4.090 119.561 115.700 -0.382 0.000 2.532 208 S HA 0.819 5.287 4.470 -0.003 0.000 0.301 208 S C -1.164 173.055 174.600 -0.634 0.000 1.083 208 S CA -0.268 57.753 58.200 -0.299 0.000 1.025 208 S CB 1.181 64.287 63.200 -0.156 0.000 1.056 208 S HN 0.385 nan 8.310 nan 0.000 0.494 209 F N 0.409 120.438 119.950 0.130 0.000 2.601 209 F HA 0.740 5.266 4.527 -0.003 0.000 0.309 209 F C 0.792 176.743 175.800 0.253 0.000 1.089 209 F CA 0.045 58.197 58.000 0.253 0.000 0.940 209 F CB 1.937 41.047 39.000 0.185 0.000 1.273 209 F HN 0.925 nan 8.300 nan 0.000 0.450 210 G N 0.894 110.004 108.800 0.515 0.000 2.466 210 G HA2 0.252 4.210 3.960 -0.003 0.000 0.218 210 G HA3 0.252 4.210 3.960 -0.003 0.000 0.218 210 G C -0.631 174.280 174.900 0.018 0.000 1.237 210 G CA -0.521 44.645 45.100 0.110 0.000 0.954 210 G HN 1.290 nan 8.290 nan 0.000 0.580 211 A N -0.262 122.558 122.820 -0.001 0.000 2.483 211 A HA 0.599 4.917 4.320 -0.003 0.000 0.238 211 A C 1.000 178.576 177.584 -0.013 0.000 1.070 211 A CA 1.419 53.444 52.037 -0.020 0.000 0.770 211 A CB -0.175 18.812 19.000 -0.022 0.000 1.008 211 A HN 1.699 nan 8.150 nan 0.000 0.497 212 T N 3.934 118.475 114.554 -0.021 0.000 2.916 212 T HA 0.384 4.733 4.350 -0.003 0.000 0.303 212 T C 0.290 174.953 174.700 -0.062 0.000 1.025 212 T CA 0.141 62.222 62.100 -0.032 0.000 1.142 212 T CB 0.053 68.906 68.868 -0.025 0.000 0.947 212 T HN 0.610 nan 8.240 nan 0.000 0.544 213 R N 1.518 121.965 120.500 -0.089 0.000 2.867 213 R HA 0.536 4.874 4.340 -0.003 0.000 0.268 213 R C -0.564 175.674 176.300 -0.104 0.000 1.014 213 R CA -0.810 55.210 56.100 -0.134 0.000 0.946 213 R CB 1.485 31.638 30.300 -0.245 0.000 1.208 213 R HN 0.503 nan 8.270 nan 0.000 0.477 214 T N 1.613 116.100 114.554 -0.111 0.000 2.799 214 T HA 0.351 4.699 4.350 -0.003 0.000 0.286 214 T C -0.584 174.098 174.700 -0.030 0.000 0.973 214 T CA -0.282 61.782 62.100 -0.061 0.000 1.035 214 T CB 0.431 69.253 68.868 -0.077 0.000 0.932 214 T HN 0.304 nan 8.240 nan 0.000 0.469 215 F N 3.636 123.507 119.950 -0.132 0.000 2.375 215 F HA 0.335 4.861 4.527 -0.002 0.000 0.362 215 F C 0.454 176.212 175.800 -0.070 0.000 1.129 215 F CA -0.721 57.213 58.000 -0.111 0.000 1.154 215 F CB 0.278 39.211 39.000 -0.111 0.000 1.205 215 F HN 0.523 nan 8.300 nan 0.000 0.513 216 E N 6.694 126.684 120.200 -0.349 0.000 2.242 216 E HA 0.472 4.821 4.350 -0.003 0.000 0.275 216 E C -0.729 175.811 176.600 -0.101 0.000 1.002 216 E CA -0.763 55.540 56.400 -0.161 0.000 0.841 216 E CB 1.928 31.545 29.700 -0.138 0.000 1.109 216 E HN 0.599 nan 8.360 nan 0.000 0.394 217 M N 2.465 122.188 119.600 0.204 0.000 2.464 217 M HA 0.455 4.934 4.480 -0.003 0.000 0.308 217 M C -0.611 176.023 176.300 0.557 0.000 1.127 217 M CA -0.795 54.743 55.300 0.397 0.000 0.913 217 M CB 2.439 35.164 32.600 0.207 0.000 1.689 217 M HN 0.413 nan 8.290 nan 0.000 0.445 218 R N 1.107 121.879 120.500 0.452 0.000 2.628 218 R HA 0.614 4.952 4.340 -0.003 0.000 0.288 218 R C -1.485 174.710 176.300 -0.176 0.000 0.980 218 R CA -1.046 55.076 56.100 0.037 0.000 0.891 218 R CB 2.328 32.331 30.300 -0.494 0.000 1.188 218 R HN 0.640 nan 8.270 nan 0.000 0.450 219 K N 2.745 122.722 120.400 -0.705 0.000 2.249 219 K HA 0.167 4.485 4.320 -0.003 0.000 0.280 219 K C -0.537 175.691 176.600 -0.620 0.000 1.033 219 K CA -0.419 55.146 56.287 -1.202 0.000 0.946 219 K CB 0.926 32.523 32.500 -1.506 0.000 1.005 219 K HN 0.508 nan 8.250 nan 0.000 0.469 220 K N 4.332 124.428 120.400 -0.507 0.000 2.355 220 K HA 0.131 4.449 4.320 -0.003 0.000 0.270 220 K C -2.075 174.345 176.600 -0.300 0.000 1.003 220 K CA -1.399 54.696 56.287 -0.319 0.000 0.957 220 K CB 0.279 32.653 32.500 -0.210 0.000 0.939 220 K HN 0.522 nan 8.250 nan 0.000 0.482 221 P HA 0.184 nan 4.420 nan 0.000 0.274 221 P C -2.234 174.966 177.300 -0.167 0.000 1.237 221 P CA -0.976 61.997 63.100 -0.212 0.000 0.793 221 P CB -0.144 31.445 31.700 -0.185 0.000 0.977 232 V N 3.215 123.304 119.914 0.292 0.000 2.421 232 V HA 0.042 4.161 4.120 -0.003 0.000 0.271 232 V C 0.941 177.232 176.094 0.328 0.000 1.031 232 V CA 1.065 63.536 62.300 0.285 0.000 1.032 232 V CB 0.897 32.849 31.823 0.216 0.000 1.009 232 V HN 0.877 nan 8.190 nan 0.000 0.477 233 E N 4.979 125.339 120.200 0.267 0.000 2.526 233 E HA 0.226 4.574 4.350 -0.003 0.000 0.208 233 E C 0.351 177.037 176.600 0.143 0.000 0.997 233 E CA -0.370 56.077 56.400 0.077 0.000 0.961 233 E CB 0.689 30.352 29.700 -0.063 0.000 1.030 233 E HN 0.523 nan 8.360 nan 0.000 0.483 234 R N 0.792 121.464 120.500 0.286 0.000 2.621 234 R HA 0.555 4.893 4.340 -0.003 0.000 0.284 234 R C -1.390 175.083 176.300 0.288 0.000 0.998 234 R CA -0.912 55.373 56.100 0.307 0.000 0.895 234 R CB 2.460 32.873 30.300 0.189 0.000 1.195 234 R HN -0.039 nan 8.270 nan 0.000 0.450 235 V N 2.600 122.670 119.914 0.259 0.000 2.638 235 V HA 0.437 4.556 4.120 -0.003 0.000 0.306 235 V C -0.446 175.695 176.094 0.079 0.000 1.052 235 V CA -0.959 61.398 62.300 0.096 0.000 0.885 235 V CB 2.545 34.336 31.823 -0.052 0.000 0.999 235 V HN 0.574 nan 8.190 nan 0.000 0.424 236 K N 4.922 125.342 120.400 0.034 0.000 2.292 236 K HA 0.740 5.059 4.320 -0.003 0.000 0.257 236 K C -1.294 175.304 176.600 -0.004 0.000 0.940 236 K CA -0.553 55.750 56.287 0.027 0.000 0.811 236 K CB 2.469 34.981 32.500 0.021 0.000 1.120 236 K HN 0.546 nan 8.250 nan 0.000 0.428 237 I N 4.699 125.291 120.570 0.036 0.000 2.466 237 I HA 0.234 4.403 4.170 -0.003 0.000 0.279 237 I C -2.314 173.807 176.117 0.005 0.000 1.033 237 I CA -2.465 58.834 61.300 -0.001 0.000 1.123 237 I CB 1.707 39.709 38.000 0.004 0.000 1.237 237 I HN 0.292 nan 8.210 nan 0.000 0.460 238 P HA 0.162 nan 4.420 nan 0.000 0.271 238 P C -0.822 176.449 177.300 -0.048 0.000 1.220 238 P CA 0.029 63.110 63.100 -0.033 0.000 0.768 238 P CB 0.943 32.622 31.700 -0.034 0.000 0.848 239 L N 4.217 125.408 121.223 -0.054 0.000 2.301 239 L HA 0.295 4.633 4.340 -0.003 0.000 0.278 239 L C 0.753 177.587 176.870 -0.059 0.000 1.022 239 L CA -0.663 54.129 54.840 -0.080 0.000 0.854 239 L CB 0.879 42.873 42.059 -0.109 0.000 1.226 239 L HN 0.391 nan 8.230 nan 0.000 0.429 240 D N -0.245 120.129 120.400 -0.044 0.000 2.487 240 D HA 0.101 4.739 4.640 -0.003 0.000 0.262 240 D C -0.023 176.285 176.300 0.014 0.000 1.130 240 D CA -0.710 53.290 54.000 0.000 0.000 1.038 240 D CB 0.513 41.322 40.800 0.016 0.000 1.142 240 D HN 0.279 nan 8.370 nan 0.000 0.575 241 H N -1.196 117.843 119.070 -0.051 0.000 3.145 241 H HA 0.339 4.894 4.556 -0.003 0.000 0.288 241 H C 1.426 176.700 175.328 -0.090 0.000 0.969 241 H CA 1.783 57.802 56.048 -0.049 0.000 1.444 241 H CB -0.330 29.452 29.762 0.034 0.000 1.500 241 H HN 0.711 nan 8.280 nan 0.000 0.552 242 G N 3.486 112.015 108.800 -0.452 0.000 2.157 242 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.248 242 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.248 242 G C 0.390 175.173 174.900 -0.194 0.000 0.979 242 G CA 0.282 45.142 45.100 -0.399 0.000 0.650 242 G HN 0.802 nan 8.290 nan 0.000 0.529 243 T N 1.018 115.459 114.554 -0.188 0.000 2.817 243 T HA 0.531 4.880 4.350 -0.003 0.000 0.293 243 T C 0.020 174.639 174.700 -0.134 0.000 0.964 243 T CA -0.067 61.977 62.100 -0.095 0.000 1.085 243 T CB 1.839 70.652 68.868 -0.092 0.000 0.921 243 T HN 0.548 nan 8.240 nan 0.000 0.502 244 L N 4.930 126.106 121.223 -0.079 0.000 2.295 244 L HA 0.720 5.059 4.340 -0.003 0.000 0.285 244 L C -1.054 175.744 176.870 -0.119 0.000 1.035 244 L CA -0.753 53.976 54.840 -0.186 0.000 0.806 244 L CB 1.097 42.878 42.059 -0.463 0.000 1.214 244 L HN 0.528 nan 8.230 nan 0.000 0.426 245 L N 6.234 127.347 121.223 -0.183 0.000 2.341 245 L HA 0.673 5.011 4.340 -0.003 0.000 0.278 245 L C -1.291 175.482 176.870 -0.162 0.000 1.005 245 L CA -0.247 54.466 54.840 -0.211 0.000 0.818 245 L CB 1.497 43.334 42.059 -0.369 0.000 1.259 245 L HN 0.437 nan 8.230 nan 0.000 0.418 246 I N 5.450 125.969 120.570 -0.085 0.000 2.474 246 I HA 0.442 4.610 4.170 -0.003 0.000 0.294 246 I C -0.356 175.733 176.117 -0.046 0.000 1.005 246 I CA -0.509 60.777 61.300 -0.023 0.000 1.113 246 I CB 1.710 39.769 38.000 0.098 0.000 1.289 246 I HN 0.698 nan 8.210 nan 0.000 0.436 247 M N 6.012 125.593 119.600 -0.032 0.000 2.294 247 M HA 0.452 4.931 4.480 -0.003 0.000 0.335 247 M C -0.206 176.111 176.300 0.028 0.000 1.079 247 M CA -0.367 54.921 55.300 -0.019 0.000 0.982 247 M CB 2.437 35.023 32.600 -0.024 0.000 1.651 247 M HN 0.643 nan 8.290 nan 0.000 0.437 248 E N 1.516 121.730 120.200 0.024 0.000 2.460 248 E HA 0.860 5.209 4.350 -0.003 0.000 0.277 248 E C 0.045 176.670 176.600 0.041 0.000 1.010 248 E CA -0.829 55.589 56.400 0.029 0.000 0.838 248 E CB 1.303 31.004 29.700 0.003 0.000 1.448 248 E HN 0.742 nan 8.360 nan 0.000 0.462 249 G N 0.445 109.270 108.800 0.042 0.000 2.528 249 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.262 249 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.262 249 G C 0.738 175.690 174.900 0.086 0.000 1.200 249 G CA 0.730 45.864 45.100 0.057 0.000 0.951 249 G HN 1.290 nan 8.290 nan 0.000 0.566 250 A N -0.724 122.160 122.820 0.106 0.000 2.259 250 A HA 0.435 4.754 4.320 -0.003 0.000 0.208 250 A C 2.253 179.960 177.584 0.205 0.000 1.201 250 A CA 2.062 54.184 52.037 0.141 0.000 0.824 250 A CB -0.681 18.405 19.000 0.144 0.000 0.838 250 A HN 1.194 nan 8.150 nan 0.000 0.485 251 T N 0.464 115.126 114.554 0.180 0.000 2.720 251 T HA -0.168 4.180 4.350 -0.003 0.000 0.268 251 T C 1.934 176.812 174.700 0.297 0.000 1.037 251 T CA 1.750 63.978 62.100 0.213 0.000 1.144 251 T CB -0.158 68.752 68.868 0.071 0.000 0.864 251 T HN 0.546 nan 8.240 nan 0.000 0.444 252 Q N 0.596 120.537 119.800 0.234 0.000 2.245 252 Q HA 0.237 4.575 4.340 -0.003 0.000 0.201 252 Q C 2.541 178.661 176.000 0.200 0.000 0.955 252 Q CA 1.061 57.009 55.803 0.241 0.000 0.870 252 Q CB -0.617 28.252 28.738 0.218 0.000 0.945 252 Q HN 0.589 nan 8.270 nan 0.000 0.461 253 A N 0.993 123.918 122.820 0.175 0.000 1.970 253 A HA -0.105 4.214 4.320 -0.003 0.000 0.216 253 A C 1.243 178.894 177.584 0.112 0.000 1.170 253 A CA 1.453 53.566 52.037 0.126 0.000 0.645 253 A CB 0.042 19.105 19.000 0.105 0.000 0.816 253 A HN 0.121 nan 8.150 nan 0.000 0.447 254 D N -2.969 117.536 120.400 0.175 0.000 2.417 254 D HA 0.171 4.810 4.640 -0.003 0.000 0.207 254 D C -0.491 175.768 176.300 -0.069 0.000 1.075 254 D CA 0.236 54.275 54.000 0.065 0.000 0.851 254 D CB 0.234 41.103 40.800 0.116 0.000 0.976 254 D HN 0.524 nan 8.370 nan 0.000 0.505 255 W N 0.987 122.316 121.300 0.049 0.000 2.962 255 W HA 0.502 5.161 4.660 -0.002 0.000 0.341 255 W C -0.062 176.492 176.519 0.059 0.000 1.155 255 W CA -0.705 56.670 57.345 0.050 0.000 1.165 255 W CB 1.094 30.611 29.460 0.095 0.000 1.435 255 W HN -0.426 nan 8.180 nan 0.000 0.546 256 Q N 1.886 121.847 119.800 0.268 0.000 2.359 256 Q HA 0.488 4.826 4.340 -0.003 0.000 0.275 256 Q C -0.583 175.618 176.000 0.334 0.000 1.082 256 Q CA -1.016 54.895 55.803 0.180 0.000 0.849 256 Q CB 2.709 31.505 28.738 0.096 0.000 1.377 256 Q HN 0.529 nan 8.270 nan 0.000 0.452 257 H N -0.849 118.284 119.070 0.106 0.000 2.985 257 H HA 0.791 5.346 4.556 -0.002 0.000 0.360 257 H C -1.089 173.993 175.328 -0.409 0.000 1.221 257 H CA -1.100 54.830 56.048 -0.198 0.000 1.121 257 H CB 2.085 31.425 29.762 -0.703 0.000 1.854 257 H HN 0.828 nan 8.280 nan 0.000 0.551 258 R N -0.139 119.984 120.500 -0.628 0.000 2.747 258 R HA 0.619 4.957 4.340 -0.003 0.000 0.272 258 R C -2.152 173.873 176.300 -0.459 0.000 1.032 258 R CA -1.024 54.729 56.100 -0.578 0.000 0.896 258 R CB 1.428 31.049 30.300 -1.132 0.000 1.253 258 R HN 0.286 nan 8.270 nan 0.000 0.461 259 V N 2.321 122.070 119.914 -0.274 0.000 2.349 259 V HA 0.463 4.581 4.120 -0.003 0.000 0.284 259 V C -2.162 173.775 176.094 -0.261 0.000 1.014 259 V CA -1.731 60.418 62.300 -0.252 0.000 0.826 259 V CB 1.498 33.163 31.823 -0.265 0.000 1.009 259 V HN 0.723 nan 8.190 nan 0.000 0.431 260 P HA 0.291 nan 4.420 nan 0.000 0.276 260 P C -0.471 176.707 177.300 -0.203 0.000 1.244 260 P CA -0.610 62.342 63.100 -0.247 0.000 0.801 260 P CB 1.154 32.700 31.700 -0.257 0.000 1.006 261 K N 1.006 121.313 120.400 -0.155 0.000 2.380 261 K HA 0.117 4.435 4.320 -0.003 0.000 0.267 261 K C 0.690 177.109 176.600 -0.303 0.000 0.990 261 K CA 0.193 56.402 56.287 -0.131 0.000 0.946 261 K CB 0.271 32.759 32.500 -0.019 0.000 0.937 261 K HN 0.450 nan 8.250 nan 0.000 0.491 262 E N 0.887 120.943 120.200 -0.239 0.000 2.281 262 E HA 0.171 4.519 4.350 -0.003 0.000 0.262 262 E C -0.163 176.332 176.600 -0.175 0.000 0.933 262 E CA -0.463 55.729 56.400 -0.346 0.000 0.809 262 E CB 1.053 30.655 29.700 -0.162 0.000 1.242 262 E HN 0.572 nan 8.360 nan 0.000 0.418 263 Y N -0.616 119.624 120.300 -0.101 0.000 2.584 263 Y HA 0.197 4.745 4.550 -0.002 0.000 0.254 263 Y C 0.337 175.959 175.900 -0.463 0.000 1.177 263 Y CA -0.303 57.661 58.100 -0.225 0.000 1.216 263 Y CB 0.721 39.038 38.460 -0.239 0.000 1.172 263 Y HN 0.394 nan 8.280 nan 0.000 0.529 264 H N -1.461 117.668 119.070 0.098 0.000 2.865 264 H HA 0.256 4.810 4.556 -0.002 0.000 0.372 264 H C -0.389 174.954 175.328 0.024 0.000 1.173 264 H CA -0.964 55.115 56.048 0.051 0.000 1.147 264 H CB 1.647 31.426 29.762 0.030 0.000 1.805 264 H HN -0.149 nan 8.280 nan 0.000 0.553 265 S N 1.534 117.331 115.700 0.163 0.000 2.558 265 S HA 0.072 4.540 4.470 -0.003 0.000 0.293 265 S C -0.348 174.284 174.600 0.053 0.000 1.292 265 S CA -0.167 58.081 58.200 0.079 0.000 1.063 265 S CB -0.015 63.222 63.200 0.062 0.000 0.831 265 S HN 0.377 nan 8.310 nan 0.000 0.499 266 R N 2.977 123.492 120.500 0.026 0.000 2.621 266 R HA 0.371 4.709 4.340 -0.003 0.000 0.292 266 R C -0.357 175.943 176.300 -0.000 0.000 0.969 266 R CA -0.817 55.287 56.100 0.006 0.000 0.887 266 R CB 1.270 31.565 30.300 -0.008 0.000 1.180 266 R HN 0.669 nan 8.270 nan 0.000 0.450 267 E N 2.426 122.621 120.200 -0.008 0.000 2.391 267 E HA 0.252 4.600 4.350 -0.003 0.000 0.255 267 E C -2.017 174.575 176.600 -0.014 0.000 1.187 267 E CA -1.835 54.557 56.400 -0.014 0.000 0.941 267 E CB 0.012 29.699 29.700 -0.021 0.000 1.010 267 E HN 0.206 nan 8.360 nan 0.000 0.458 268 P HA 0.127 nan 4.420 nan 0.000 0.269 268 P C -0.437 176.865 177.300 0.003 0.000 1.215 268 P CA 0.238 63.321 63.100 -0.028 0.000 0.780 268 P CB 0.518 32.175 31.700 -0.071 0.000 0.898 269 R N 1.650 122.173 120.500 0.039 0.000 2.561 269 R HA 0.565 4.904 4.340 -0.003 0.000 0.297 269 R C -1.742 174.631 176.300 0.123 0.000 0.969 269 R CA -0.775 55.383 56.100 0.098 0.000 0.879 269 R CB 1.241 31.592 30.300 0.085 0.000 1.178 269 R HN 0.197 nan 8.270 nan 0.000 0.445 270 V N 3.969 123.980 119.914 0.162 0.000 2.398 270 V HA 0.348 4.467 4.120 -0.003 0.000 0.286 270 V C -0.505 175.757 176.094 0.279 0.000 1.026 270 V CA -0.786 61.623 62.300 0.182 0.000 0.868 270 V CB 1.518 33.476 31.823 0.226 0.000 0.982 270 V HN 0.819 nan 8.190 nan 0.000 0.443 271 N N 4.245 123.095 118.700 0.251 0.000 2.284 271 N HA 0.616 5.355 4.740 -0.003 0.000 0.300 271 N C -1.367 174.227 175.510 0.140 0.000 1.047 271 N CA -0.567 52.605 53.050 0.204 0.000 0.821 271 N CB 1.498 40.124 38.487 0.232 0.000 1.337 271 N HN 0.602 nan 8.380 nan 0.000 0.482 272 L N 2.544 123.828 121.223 0.101 0.000 2.298 272 L HA 0.459 4.798 4.340 -0.003 0.000 0.284 272 L C -0.439 176.343 176.870 -0.146 0.000 1.013 272 L CA -0.649 54.148 54.840 -0.070 0.000 0.824 272 L CB 1.743 43.824 42.059 0.038 0.000 1.221 272 L HN 0.530 nan 8.230 nan 0.000 0.418 273 T N 3.281 117.670 114.554 -0.275 0.000 2.791 273 T HA 0.530 4.879 4.350 -0.003 0.000 0.288 273 T C -0.524 174.026 174.700 -0.250 0.000 0.999 273 T CA -0.267 61.742 62.100 -0.153 0.000 0.952 273 T CB 0.368 69.206 68.868 -0.051 0.000 0.938 273 T HN 0.071 nan 8.240 nan 0.000 0.444 274 F N 2.978 122.834 119.950 -0.156 0.000 2.421 274 F HA 0.662 5.188 4.527 -0.003 0.000 0.337 274 F C 1.064 176.863 175.800 -0.001 0.000 1.105 274 F CA -0.871 57.034 58.000 -0.158 0.000 1.049 274 F CB 1.233 39.885 39.000 -0.580 0.000 1.139 274 F HN 0.242 nan 8.300 nan 0.000 0.479 275 R N 0.267 121.032 120.500 0.441 0.000 2.817 275 R HA 0.638 4.977 4.340 -0.003 0.000 0.268 275 R C -1.341 175.197 176.300 0.397 0.000 1.027 275 R CA -1.161 55.207 56.100 0.447 0.000 0.928 275 R CB 2.221 32.678 30.300 0.262 0.000 1.228 275 R HN 0.448 nan 8.270 nan 0.000 0.469 276 T N 1.311 115.953 114.554 0.146 0.000 2.772 276 T HA 0.329 4.678 4.350 -0.003 0.000 0.288 276 T C -0.554 173.904 174.700 -0.403 0.000 0.994 276 T CA -0.531 61.474 62.100 -0.158 0.000 0.951 276 T CB 1.340 70.011 68.868 -0.328 0.000 0.933 276 T HN 0.113 nan 8.240 nan 0.000 0.447 277 V N 4.833 124.515 119.914 -0.387 0.000 2.407 277 V HA 0.428 4.547 4.120 -0.003 0.000 0.278 277 V C -0.867 174.909 176.094 -0.530 0.000 1.037 277 V CA -0.754 61.283 62.300 -0.439 0.000 0.900 277 V CB 0.435 32.026 31.823 -0.386 0.000 0.983 277 V HN 0.792 nan 8.190 nan 0.000 0.459 278 Y N 5.097 125.356 120.300 -0.069 0.000 2.409 278 Y HA 0.499 5.047 4.550 -0.003 0.000 0.339 278 Y C -1.642 174.410 175.900 0.253 0.000 1.033 278 Y CA -2.579 55.554 58.100 0.056 0.000 1.094 278 Y CB 1.128 39.627 38.460 0.066 0.000 1.210 278 Y HN 0.488 nan 8.280 nan 0.000 0.456 279 P HA 0.000 nan 4.420 nan 0.000 0.216 279 P CA 0.000 63.366 63.100 0.444 0.000 0.800 279 P CB 0.000 31.836 31.700 0.226 0.000 0.726