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 3kks_1_B DATA FIRST_RESID 57 DATA SEQUENCE GSHLWQMDNT HWNKTIIWVA VETNSGLVEA QVIPEETALQ VALCILQLIQ DATA SEQUENCE RYTVLHLHSD NGPCFTAHRI ENLCKYLGIT KTTGIPYNPQ SQGVVERAHR DATA SEQUENCE DLKDRLAAYQ GDCETVEAAL SLALVSLNKK RGGIGGHTPY EIYLESEHTK DATA SEQUENCE YQ 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 57 G HA2 0.000 nan 3.960 nan 0.000 0.244 57 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 57 G C 0.000 174.678 174.900 -0.371 0.000 0.946 57 G CA 0.000 44.873 45.100 -0.378 0.000 0.502 58 S N 0.096 115.623 115.700 -0.288 0.000 2.524 58 S HA 0.176 4.653 4.470 0.011 0.000 0.216 58 S C 1.023 175.624 174.600 0.000 0.000 0.987 58 S CA 0.754 58.895 58.200 -0.099 0.000 0.909 58 S CB -0.344 62.828 63.200 -0.046 0.000 0.781 58 S HN 0.462 nan 8.310 nan 0.000 0.521 59 H N 0.227 119.315 119.070 0.030 0.000 2.692 59 H HA -0.153 4.409 4.556 0.010 0.000 0.316 59 H C -0.257 175.179 175.328 0.181 0.000 1.176 59 H CA 0.926 57.053 56.048 0.131 0.000 1.142 59 H CB -1.938 27.973 29.762 0.248 0.000 1.475 59 H HN 0.434 nan 8.280 nan 0.000 0.423 60 L N 0.712 121.945 121.223 0.016 0.000 2.265 60 L HA 0.329 4.676 4.340 0.011 0.000 0.288 60 L C -0.396 176.402 176.870 -0.120 0.000 1.058 60 L CA -0.516 54.286 54.840 -0.063 0.000 0.809 60 L CB 0.340 42.189 42.059 -0.350 0.000 1.179 60 L HN 0.148 nan 8.230 nan 0.000 0.429 61 W N 4.124 125.354 121.300 -0.116 0.000 2.666 61 W HA 0.480 5.147 4.660 0.011 0.000 0.334 61 W C -0.360 176.075 176.519 -0.140 0.000 1.051 61 W CA -0.366 56.911 57.345 -0.113 0.000 1.224 61 W CB 1.425 30.852 29.460 -0.055 0.000 1.405 61 W HN 0.411 nan 8.180 nan 0.000 0.513 62 Q N 4.421 124.256 119.800 0.058 0.000 2.316 62 Q HA 0.662 5.009 4.340 0.011 0.000 0.264 62 Q C -0.626 175.322 176.000 -0.088 0.000 0.987 62 Q CA -0.726 55.069 55.803 -0.015 0.000 0.852 62 Q CB 1.343 30.071 28.738 -0.017 0.000 1.287 62 Q HN 0.611 nan 8.270 nan 0.000 0.448 63 M N 1.586 121.066 119.600 -0.200 0.000 2.535 63 M HA 0.720 5.206 4.480 0.011 0.000 0.314 63 M C -1.448 174.600 176.300 -0.421 0.000 1.153 63 M CA -0.698 54.385 55.300 -0.362 0.000 0.924 63 M CB 2.350 34.789 32.600 -0.268 0.000 1.710 63 M HN 0.368 nan 8.290 nan 0.000 0.451 64 D N 1.244 121.495 120.400 -0.248 0.000 2.654 64 D HA 0.383 5.030 4.640 0.011 0.000 0.231 64 D C -1.544 174.891 176.300 0.226 0.000 1.239 64 D CA -0.507 53.514 54.000 0.036 0.000 0.790 64 D CB 1.961 42.766 40.800 0.009 0.000 1.480 64 D HN 0.628 nan 8.370 nan 0.000 0.442 65 N N 0.214 119.163 118.700 0.414 0.000 2.487 65 N HA 0.579 5.326 4.740 0.011 0.000 0.292 65 N C -0.150 175.501 175.510 0.235 0.000 1.108 65 N CA -0.081 53.153 53.050 0.307 0.000 0.956 65 N CB 1.807 40.451 38.487 0.261 0.000 1.176 65 N HN 0.478 nan 8.380 nan 0.000 0.484 66 T N -2.171 112.486 114.554 0.172 0.000 2.812 66 T HA 0.457 4.814 4.350 0.011 0.000 0.294 66 T C -0.949 173.799 174.700 0.080 0.000 1.159 66 T CA -0.787 61.449 62.100 0.227 0.000 1.008 66 T CB 1.858 70.889 68.868 0.272 0.000 1.289 66 T HN 0.381 nan 8.240 nan 0.000 0.514 67 H N -0.340 118.848 119.070 0.196 0.000 2.589 67 H HA 0.334 4.896 4.556 0.011 0.000 0.351 67 H C -1.524 173.979 175.328 0.292 0.000 1.074 67 H CA -0.641 55.524 56.048 0.195 0.000 1.203 67 H CB 2.136 31.970 29.762 0.120 0.000 1.558 67 H HN 0.661 nan 8.280 nan 0.000 0.522 68 W N 6.553 127.934 121.300 0.135 0.000 2.463 68 W HA 0.106 4.773 4.660 0.012 0.000 0.316 68 W C -0.832 175.742 176.519 0.091 0.000 1.004 68 W CA -0.371 57.033 57.345 0.099 0.000 1.309 68 W CB 0.618 30.121 29.460 0.072 0.000 1.288 68 W HN 0.846 nan 8.180 nan 0.000 0.423 69 N N 2.093 120.573 118.700 -0.367 0.000 1.404 69 N HA -0.348 4.398 4.740 0.011 0.000 0.158 69 N C 0.888 176.378 175.510 -0.033 0.000 0.802 69 N CA 2.431 55.314 53.050 -0.279 0.000 1.056 69 N CB -1.275 37.077 38.487 -0.226 0.000 1.314 69 N HN 0.494 nan 8.380 nan 0.000 0.482 70 K N 0.748 121.155 120.400 0.012 0.000 2.360 70 K HA 0.207 4.534 4.320 0.011 0.000 0.196 70 K C 0.915 177.581 176.600 0.110 0.000 1.049 70 K CA 1.423 57.758 56.287 0.080 0.000 1.049 70 K CB -0.465 32.061 32.500 0.043 0.000 0.881 70 K HN 0.888 nan 8.250 nan 0.000 0.542 71 T N -0.213 114.407 114.554 0.110 0.000 2.901 71 T HA 0.545 4.902 4.350 0.011 0.000 0.301 71 T C 0.231 174.973 174.700 0.070 0.000 1.012 71 T CA -0.467 61.698 62.100 0.109 0.000 1.135 71 T CB -0.048 68.919 68.868 0.164 0.000 0.936 71 T HN 0.247 nan 8.240 nan 0.000 0.539 72 I N 3.511 124.072 120.570 -0.015 0.000 2.353 72 I HA 0.416 4.592 4.170 0.011 0.000 0.293 72 I C 0.014 176.125 176.117 -0.010 0.000 0.992 72 I CA -0.892 60.314 61.300 -0.157 0.000 1.268 72 I CB 1.034 38.930 38.000 -0.174 0.000 1.387 72 I HN 0.573 nan 8.210 nan 0.000 0.478 73 I N 5.236 125.818 120.570 0.020 0.000 2.439 73 I HA 0.193 4.370 4.170 0.011 0.000 0.285 73 I C -0.899 175.328 176.117 0.182 0.000 1.021 73 I CA -0.554 60.812 61.300 0.111 0.000 1.091 73 I CB 1.625 39.683 38.000 0.096 0.000 1.242 73 I HN 0.607 nan 8.210 nan 0.000 0.439 74 W N 8.163 129.487 121.300 0.041 0.000 2.287 74 W HA 0.570 5.236 4.660 0.011 0.000 0.313 74 W C -1.250 175.315 176.519 0.078 0.000 1.267 74 W CA -0.153 57.246 57.345 0.090 0.000 1.201 74 W CB 0.862 30.371 29.460 0.082 0.000 1.196 74 W HN 0.147 nan 8.180 nan 0.000 0.536 75 V N 6.101 125.713 119.914 -0.502 0.000 2.638 75 V HA 0.802 4.929 4.120 0.011 0.000 0.306 75 V C -0.274 175.316 176.094 -0.841 0.000 1.052 75 V CA -1.045 60.923 62.300 -0.553 0.000 0.885 75 V CB 1.117 32.727 31.823 -0.354 0.000 0.999 75 V HN 0.737 nan 8.190 nan 0.000 0.424 76 A N 4.099 126.500 122.820 -0.698 0.000 2.356 76 A HA 0.919 5.246 4.320 0.011 0.000 0.310 76 A C -1.155 176.399 177.584 -0.050 0.000 1.075 76 A CA -0.574 51.214 52.037 -0.416 0.000 0.746 76 A CB 1.850 20.580 19.000 -0.450 0.000 1.221 76 A HN 0.709 nan 8.150 nan 0.000 0.443 77 V N 2.236 122.140 119.914 -0.017 0.000 2.487 77 V HA 0.363 4.490 4.120 0.011 0.000 0.298 77 V C -0.076 175.786 176.094 -0.386 0.000 1.028 77 V CA -0.699 61.504 62.300 -0.162 0.000 0.860 77 V CB 1.782 33.510 31.823 -0.158 0.000 0.991 77 V HN 0.927 nan 8.190 nan 0.000 0.427 78 E N 2.800 122.455 120.200 -0.907 0.000 2.052 78 E HA 0.098 4.455 4.350 0.011 0.000 0.283 78 E C 1.310 177.541 176.600 -0.615 0.000 1.071 78 E CA 0.299 55.917 56.400 -1.304 0.000 0.851 78 E CB 1.608 30.238 29.700 -1.783 0.000 1.066 78 E HN 0.948 nan 8.360 nan 0.000 0.396 79 T N 2.135 116.418 114.554 -0.451 0.000 2.737 79 T HA -0.263 4.094 4.350 0.011 0.000 0.269 79 T C 1.532 176.094 174.700 -0.231 0.000 1.040 79 T CA 1.709 63.641 62.100 -0.280 0.000 1.142 79 T CB -0.056 68.669 68.868 -0.238 0.000 0.861 79 T HN 0.376 nan 8.240 nan 0.000 0.456 80 N N 2.065 120.613 118.700 -0.255 0.000 2.039 80 N HA -0.124 4.622 4.740 0.011 0.000 0.193 80 N C 2.029 177.448 175.510 -0.151 0.000 1.044 80 N CA 2.263 55.199 53.050 -0.190 0.000 0.847 80 N CB -0.448 37.910 38.487 -0.215 0.000 1.030 80 N HN 0.628 nan 8.380 nan 0.000 0.422 81 S N -2.091 113.515 115.700 -0.156 0.000 2.501 81 S HA 0.254 4.731 4.470 0.011 0.000 0.220 81 S C 1.520 176.055 174.600 -0.108 0.000 0.997 81 S CA 0.543 58.689 58.200 -0.090 0.000 0.919 81 S CB -0.118 63.079 63.200 -0.004 0.000 0.778 81 S HN 0.617 nan 8.310 nan 0.000 0.523 82 G N 0.757 109.449 108.800 -0.179 0.000 2.162 82 G HA2 -0.251 3.716 3.960 0.011 0.000 0.260 82 G HA3 -0.251 3.716 3.960 0.011 0.000 0.260 82 G C -0.095 174.699 174.900 -0.176 0.000 0.976 82 G CA 0.249 45.253 45.100 -0.161 0.000 0.655 82 G HN 0.653 nan 8.290 nan 0.000 0.533 83 L N 1.058 122.139 121.223 -0.237 0.000 2.490 83 L HA 0.539 4.886 4.340 0.011 0.000 0.274 83 L C 0.537 177.253 176.870 -0.256 0.000 1.201 83 L CA 0.080 54.786 54.840 -0.224 0.000 0.869 83 L CB 1.200 43.068 42.059 -0.319 0.000 1.123 83 L HN 0.105 nan 8.230 nan 0.000 0.484 84 V N 4.005 123.840 119.914 -0.132 0.000 2.581 84 V HA 0.614 4.741 4.120 0.011 0.000 0.303 84 V C -0.490 175.591 176.094 -0.022 0.000 1.041 84 V CA -0.676 61.562 62.300 -0.102 0.000 0.907 84 V CB 1.693 33.444 31.823 -0.120 0.000 0.994 84 V HN 0.808 nan 8.190 nan 0.000 0.442 85 E N 2.700 122.906 120.200 0.009 0.000 2.272 85 E HA 0.836 5.192 4.350 0.011 0.000 0.269 85 E C -0.958 175.650 176.600 0.014 0.000 0.877 85 E CA -0.295 56.150 56.400 0.075 0.000 0.755 85 E CB 2.031 31.809 29.700 0.129 0.000 1.192 85 E HN 1.015 nan 8.360 nan 0.000 0.422 86 A N 3.561 126.436 122.820 0.091 0.000 2.609 86 A HA 0.784 5.111 4.320 0.011 0.000 0.291 86 A C -1.511 176.200 177.584 0.211 0.000 1.096 86 A CA -0.634 51.472 52.037 0.115 0.000 0.684 86 A CB 1.848 20.846 19.000 -0.004 0.000 1.282 86 A HN 0.565 nan 8.150 nan 0.000 0.412 87 Q N 0.495 120.463 119.800 0.281 0.000 2.353 87 Q HA 0.570 4.917 4.340 0.011 0.000 0.275 87 Q C -1.859 174.243 176.000 0.169 0.000 1.029 87 Q CA -0.609 55.316 55.803 0.202 0.000 0.848 87 Q CB 2.252 31.110 28.738 0.199 0.000 1.390 87 Q HN 0.725 nan 8.270 nan 0.000 0.401 88 V N 4.866 124.840 119.914 0.100 0.000 2.614 88 V HA 0.345 4.472 4.120 0.011 0.000 0.291 88 V C 0.262 176.391 176.094 0.058 0.000 1.049 88 V CA -0.007 62.341 62.300 0.081 0.000 1.038 88 V CB 0.655 32.517 31.823 0.064 0.000 0.980 88 V HN 0.654 nan 8.190 nan 0.000 0.481 89 I N 3.168 123.767 120.570 0.048 0.000 2.689 89 I HA 0.549 4.726 4.170 0.011 0.000 0.299 89 I C -1.739 174.380 176.117 0.004 0.000 1.059 89 I CA -2.255 59.052 61.300 0.012 0.000 1.055 89 I CB 2.353 40.355 38.000 0.002 0.000 1.243 89 I HN 0.361 nan 8.210 nan 0.000 0.425 90 P HA -0.094 nan 4.420 nan 0.000 0.220 90 P C -0.304 176.995 177.300 -0.002 0.000 1.148 90 P CA 1.363 64.462 63.100 -0.002 0.000 0.803 90 P CB 0.191 31.886 31.700 -0.008 0.000 0.782 91 E N -1.668 118.525 120.200 -0.012 0.000 2.396 91 E HA 0.276 4.633 4.350 0.011 0.000 0.280 91 E C -1.277 175.308 176.600 -0.026 0.000 1.065 91 E CA -0.884 55.511 56.400 -0.009 0.000 0.831 91 E CB 0.388 30.084 29.700 -0.006 0.000 1.272 91 E HN -0.160 nan 8.360 nan 0.000 0.443 92 E N 1.823 122.011 120.200 -0.020 0.000 1.852 92 E HA 0.133 4.490 4.350 0.011 0.000 0.276 92 E C -0.533 176.022 176.600 -0.075 0.000 1.163 92 E CA 0.101 56.472 56.400 -0.049 0.000 1.117 92 E CB 0.237 29.924 29.700 -0.022 0.000 1.124 92 E HN 0.472 nan 8.360 nan 0.000 0.458 93 T N -2.927 111.575 114.554 -0.086 0.000 2.930 93 T HA 0.525 4.881 4.350 0.011 0.000 0.290 93 T C 1.118 175.751 174.700 -0.112 0.000 1.052 93 T CA -0.534 61.516 62.100 -0.084 0.000 1.017 93 T CB 1.906 70.740 68.868 -0.058 0.000 1.137 93 T HN 0.105 nan 8.240 nan 0.000 0.511 94 A N 0.987 123.752 122.820 -0.092 0.000 1.933 94 A HA 0.046 4.373 4.320 0.011 0.000 0.218 94 A C 2.164 179.696 177.584 -0.086 0.000 1.175 94 A CA 1.086 53.071 52.037 -0.086 0.000 0.628 94 A CB -1.004 17.970 19.000 -0.044 0.000 0.814 94 A HN 0.880 nan 8.150 nan 0.000 0.444 95 L N -0.738 120.440 121.223 -0.075 0.000 2.012 95 L HA -0.247 4.100 4.340 0.011 0.000 0.210 95 L C 2.635 179.439 176.870 -0.109 0.000 1.073 95 L CA 2.094 56.888 54.840 -0.077 0.000 0.748 95 L CB -0.526 41.498 42.059 -0.059 0.000 0.891 95 L HN 0.424 nan 8.230 nan 0.000 0.431 96 Q N -0.561 119.167 119.800 -0.120 0.000 2.046 96 Q HA -0.143 4.204 4.340 0.011 0.000 0.200 96 Q C 2.259 178.106 176.000 -0.255 0.000 0.975 96 Q CA 1.493 57.202 55.803 -0.157 0.000 0.836 96 Q CB -0.774 27.890 28.738 -0.123 0.000 0.896 96 Q HN 0.443 nan 8.270 nan 0.000 0.428 97 V N 1.481 121.249 119.914 -0.242 0.000 2.392 97 V HA -0.255 3.872 4.120 0.011 0.000 0.249 97 V C 2.374 178.291 176.094 -0.295 0.000 1.059 97 V CA 1.702 63.814 62.300 -0.314 0.000 1.051 97 V CB -1.118 30.633 31.823 -0.120 0.000 0.658 97 V HN 0.325 nan 8.190 nan 0.000 0.455 98 A N -0.427 122.284 122.820 -0.182 0.000 1.902 98 A HA -0.156 4.171 4.320 0.011 0.000 0.217 98 A C 2.119 179.589 177.584 -0.189 0.000 1.181 98 A CA 1.644 53.596 52.037 -0.141 0.000 0.623 98 A CB -0.503 18.441 19.000 -0.094 0.000 0.818 98 A HN 0.407 nan 8.150 nan 0.000 0.443 99 L N -0.498 120.596 121.223 -0.215 0.000 2.093 99 L HA -0.137 4.210 4.340 0.011 0.000 0.208 99 L C 2.598 179.284 176.870 -0.307 0.000 1.085 99 L CA 1.386 56.100 54.840 -0.209 0.000 0.755 99 L CB -1.051 40.902 42.059 -0.175 0.000 0.904 99 L HN 0.523 nan 8.230 nan 0.000 0.435 100 C N -0.894 118.088 119.300 -0.530 0.000 2.446 100 C HA -0.112 4.355 4.460 0.011 0.000 0.277 100 C C 2.746 177.306 174.990 -0.715 0.000 1.275 100 C CA 0.315 58.802 59.018 -0.886 0.000 1.727 100 C CB -0.654 25.900 27.740 -1.975 0.000 2.010 100 C HN 0.458 nan 8.230 nan 0.000 0.486 101 I N 0.505 120.773 120.570 -0.504 0.000 2.226 101 I HA -0.217 3.960 4.170 0.011 0.000 0.245 101 I C 2.414 178.453 176.117 -0.130 0.000 1.100 101 I CA 1.505 62.699 61.300 -0.177 0.000 1.374 101 I CB -0.438 37.525 38.000 -0.062 0.000 1.057 101 I HN 0.338 nan 8.210 nan 0.000 0.413 102 L N -0.007 121.128 121.223 -0.146 0.000 2.046 102 L HA -0.235 4.111 4.340 0.011 0.000 0.208 102 L C 2.757 179.571 176.870 -0.093 0.000 1.077 102 L CA 1.392 56.172 54.840 -0.101 0.000 0.747 102 L CB -0.504 41.497 42.059 -0.096 0.000 0.896 102 L HN 0.314 nan 8.230 nan 0.000 0.432 103 Q N -0.608 119.123 119.800 -0.116 0.000 2.079 103 Q HA -0.231 4.115 4.340 0.011 0.000 0.200 103 Q C 2.269 178.243 176.000 -0.043 0.000 0.974 103 Q CA 1.367 57.123 55.803 -0.079 0.000 0.840 103 Q CB -0.213 28.478 28.738 -0.079 0.000 0.898 103 Q HN 0.369 nan 8.270 nan 0.000 0.430 104 L N 0.731 121.934 121.223 -0.033 0.000 2.017 104 L HA -0.162 4.185 4.340 0.011 0.000 0.208 104 L C 2.123 178.957 176.870 -0.060 0.000 1.073 104 L CA 1.360 56.195 54.840 -0.009 0.000 0.745 104 L CB -0.527 41.510 42.059 -0.036 0.000 0.894 104 L HN 0.191 nan 8.230 nan 0.000 0.432 105 I N -0.208 120.315 120.570 -0.078 0.000 2.454 105 I HA -0.294 3.883 4.170 0.011 0.000 0.254 105 I C 2.419 178.515 176.117 -0.035 0.000 1.156 105 I CA 1.463 62.730 61.300 -0.056 0.000 1.433 105 I CB -0.701 37.272 38.000 -0.045 0.000 1.082 105 I HN 0.632 nan 8.210 nan 0.000 0.432 106 Q N 0.921 120.691 119.800 -0.049 0.000 2.046 106 Q HA -0.228 4.118 4.340 0.011 0.000 0.200 106 Q C 2.290 178.241 176.000 -0.083 0.000 0.975 106 Q CA 2.561 58.331 55.803 -0.055 0.000 0.836 106 Q CB 0.063 28.765 28.738 -0.060 0.000 0.896 106 Q HN 0.491 nan 8.270 nan 0.000 0.428 107 R N -0.843 119.568 120.500 -0.149 0.000 2.237 107 R HA 0.152 4.498 4.340 0.011 0.000 0.195 107 R C -0.039 175.999 176.300 -0.437 0.000 0.956 107 R CA 0.879 56.779 56.100 -0.333 0.000 1.029 107 R CB -0.127 29.864 30.300 -0.514 0.000 0.972 107 R HN 0.322 nan 8.270 nan 0.000 0.493 108 Y N -1.433 118.870 120.300 0.005 0.000 2.753 108 Y HA 0.578 5.134 4.550 0.010 0.000 0.324 108 Y C 0.292 176.268 175.900 0.127 0.000 1.147 108 Y CA -1.127 57.044 58.100 0.118 0.000 1.173 108 Y CB 1.618 40.093 38.460 0.025 0.000 1.361 108 Y HN -0.121 nan 8.280 nan 0.000 0.545 109 T N 2.024 116.875 114.554 0.496 0.000 2.749 109 T HA 0.567 4.924 4.350 0.011 0.000 0.287 109 T C -1.149 173.741 174.700 0.317 0.000 0.970 109 T CA -0.524 61.690 62.100 0.190 0.000 0.980 109 T CB 0.336 69.077 68.868 -0.210 0.000 0.924 109 T HN 0.302 nan 8.240 nan 0.000 0.456 110 V N 5.378 125.388 119.914 0.160 0.000 2.409 110 V HA 0.308 4.434 4.120 0.011 0.000 0.290 110 V C -0.109 176.101 176.094 0.194 0.000 1.017 110 V CA -0.609 61.806 62.300 0.192 0.000 0.841 110 V CB 1.515 33.293 31.823 -0.076 0.000 1.003 110 V HN 0.654 nan 8.190 nan 0.000 0.426 111 L N 2.869 124.270 121.223 0.296 0.000 2.537 111 L HA 0.414 4.761 4.340 0.011 0.000 0.224 111 L C 0.581 177.594 176.870 0.238 0.000 1.065 111 L CA 0.977 55.947 54.840 0.216 0.000 0.860 111 L CB -0.278 41.915 42.059 0.224 0.000 1.086 111 L HN 0.767 nan 8.230 nan 0.000 0.482 112 H N -0.971 118.197 119.070 0.163 0.000 2.856 112 H HA 0.501 5.063 4.556 0.011 0.000 0.355 112 H C -1.657 173.750 175.328 0.131 0.000 1.079 112 H CA -0.867 55.243 56.048 0.104 0.000 1.240 112 H CB 1.974 31.756 29.762 0.034 0.000 1.701 112 H HN -0.107 nan 8.280 nan 0.000 0.527 113 L N 4.560 126.052 121.223 0.448 0.000 2.341 113 L HA 0.384 4.731 4.340 0.011 0.000 0.278 113 L C -1.235 175.781 176.870 0.243 0.000 1.005 113 L CA -0.360 54.635 54.840 0.259 0.000 0.818 113 L CB 1.360 43.542 42.059 0.205 0.000 1.259 113 L HN 0.764 nan 8.230 nan 0.000 0.418 114 H N 2.280 121.323 119.070 -0.045 0.000 2.821 114 H HA 0.901 5.464 4.556 0.011 0.000 0.373 114 H C -0.945 174.301 175.328 -0.136 0.000 1.165 114 H CA 0.207 56.203 56.048 -0.086 0.000 1.154 114 H CB 1.888 31.507 29.762 -0.238 0.000 1.765 114 H HN 0.752 nan 8.280 nan 0.000 0.549 115 S N 1.977 117.226 115.700 -0.751 0.000 2.655 115 S HA 0.323 4.800 4.470 0.011 0.000 0.266 115 S C -1.254 173.005 174.600 -0.568 0.000 1.149 115 S CA -0.721 57.072 58.200 -0.678 0.000 0.818 115 S CB 0.913 63.595 63.200 -0.863 0.000 1.130 115 S HN 0.715 nan 8.310 nan 0.000 0.476 116 D N 0.167 120.360 120.400 -0.344 0.000 2.478 116 D HA 0.321 4.968 4.640 0.011 0.000 0.274 116 D C 0.589 176.902 176.300 0.020 0.000 1.234 116 D CA -0.675 53.257 54.000 -0.113 0.000 1.069 116 D CB -0.256 40.538 40.800 -0.010 0.000 1.113 116 D HN 0.627 nan 8.370 nan 0.000 0.571 117 N N -1.381 117.362 118.700 0.072 0.000 2.550 117 N HA 0.029 4.775 4.740 0.011 0.000 0.186 117 N C 0.634 176.242 175.510 0.165 0.000 1.110 117 N CA 0.053 53.166 53.050 0.106 0.000 0.912 117 N CB -0.168 38.364 38.487 0.076 0.000 0.968 117 N HN 0.547 nan 8.380 nan 0.000 0.448 118 G N 1.883 110.831 108.800 0.246 0.000 2.168 118 G HA2 -0.119 3.848 3.960 0.011 0.000 0.240 118 G HA3 -0.119 3.848 3.960 0.011 0.000 0.240 118 G C -1.656 173.332 174.900 0.146 0.000 1.080 118 G CA -0.888 44.354 45.100 0.236 0.000 0.877 118 G HN 0.145 nan 8.290 nan 0.000 0.446 119 P HA -0.136 nan 4.420 nan 0.000 0.215 119 P C 2.173 179.457 177.300 -0.028 0.000 1.153 119 P CA 1.910 65.023 63.100 0.022 0.000 0.853 119 P CB -0.028 31.676 31.700 0.005 0.000 0.788 120 C N -3.874 115.331 119.300 -0.159 0.000 2.466 120 C HA 0.079 4.546 4.460 0.011 0.000 0.283 120 C C 1.995 176.819 174.990 -0.277 0.000 1.472 120 C CA -0.053 58.808 59.018 -0.262 0.000 1.765 120 C CB -2.480 25.026 27.740 -0.389 0.000 1.724 120 C HN 0.030 nan 8.230 nan 0.000 0.560 121 F N 1.976 121.968 119.950 0.069 0.000 2.622 121 F HA 0.137 4.670 4.527 0.012 0.000 0.288 121 F C 2.587 178.424 175.800 0.061 0.000 1.120 121 F CA 1.268 59.313 58.000 0.075 0.000 1.423 121 F CB -0.816 38.229 39.000 0.076 0.000 1.127 121 F HN 0.298 nan 8.300 nan 0.000 0.588 122 T N -1.931 112.753 114.554 0.216 0.000 3.065 122 T HA 0.443 4.800 4.350 0.011 0.000 0.252 122 T C 1.071 175.844 174.700 0.121 0.000 1.099 122 T CA 0.251 62.443 62.100 0.154 0.000 1.063 122 T CB -0.586 68.359 68.868 0.128 0.000 0.948 122 T HN 0.100 nan 8.240 nan 0.000 0.506 123 A N 1.596 124.473 122.820 0.096 0.000 2.587 123 A HA 0.040 4.367 4.320 0.011 0.000 0.233 123 A C 1.339 178.998 177.584 0.125 0.000 1.049 123 A CA 0.232 52.322 52.037 0.089 0.000 0.754 123 A CB -0.423 18.606 19.000 0.048 0.000 0.977 123 A HN 0.642 nan 8.150 nan 0.000 0.509 124 H N 1.763 120.849 119.070 0.028 0.000 2.387 124 H HA -0.195 4.368 4.556 0.011 0.000 0.299 124 H C 2.166 177.509 175.328 0.024 0.000 1.099 124 H CA 2.238 58.302 56.048 0.027 0.000 1.315 124 H CB 0.221 29.994 29.762 0.019 0.000 1.380 124 H HN 0.846 nan 8.280 nan 0.000 0.513 125 R N 0.524 121.037 120.500 0.022 0.000 2.103 125 R HA -0.132 4.215 4.340 0.011 0.000 0.242 125 R C 2.061 178.329 176.300 -0.054 0.000 1.142 125 R CA 1.785 57.859 56.100 -0.043 0.000 0.960 125 R CB -0.254 30.041 30.300 -0.008 0.000 0.858 125 R HN 0.256 nan 8.270 nan 0.000 0.439 126 I N 1.199 121.765 120.570 -0.006 0.000 2.353 126 I HA -0.118 4.059 4.170 0.011 0.000 0.248 126 I C 1.910 178.032 176.117 0.010 0.000 1.119 126 I CA 1.304 62.617 61.300 0.022 0.000 1.417 126 I CB -1.197 36.856 38.000 0.089 0.000 1.078 126 I HN 0.327 nan 8.210 nan 0.000 0.421 127 E N 0.915 121.108 120.200 -0.010 0.000 2.077 127 E HA -0.198 4.158 4.350 0.011 0.000 0.193 127 E C 1.771 178.322 176.600 -0.082 0.000 0.989 127 E CA 1.086 57.475 56.400 -0.018 0.000 0.800 127 E CB -0.106 29.601 29.700 0.012 0.000 0.746 127 E HN 0.487 nan 8.360 nan 0.000 0.452 128 N N 0.820 119.405 118.700 -0.191 0.000 2.250 128 N HA -0.096 4.650 4.740 0.011 0.000 0.181 128 N C 1.846 177.303 175.510 -0.089 0.000 1.017 128 N CA 0.427 53.372 53.050 -0.175 0.000 0.866 128 N CB -0.252 38.075 38.487 -0.267 0.000 0.985 128 N HN 0.082 nan 8.380 nan 0.000 0.429 129 L N 1.197 122.377 121.223 -0.072 0.000 2.012 129 L HA -0.144 4.202 4.340 0.011 0.000 0.210 129 L C 2.029 178.886 176.870 -0.021 0.000 1.073 129 L CA 1.656 56.470 54.840 -0.042 0.000 0.748 129 L CB -1.019 41.020 42.059 -0.033 0.000 0.891 129 L HN 0.133 nan 8.230 nan 0.000 0.431 130 C N -0.432 118.864 119.300 -0.005 0.000 2.435 130 C HA -0.115 4.352 4.460 0.011 0.000 0.279 130 C C 2.644 177.637 174.990 0.005 0.000 1.321 130 C CA 0.893 59.920 59.018 0.015 0.000 1.752 130 C CB -0.945 26.820 27.740 0.042 0.000 1.959 130 C HN 0.523 nan 8.230 nan 0.000 0.500 131 K N -0.433 119.962 120.400 -0.009 0.000 2.155 131 K HA -0.119 4.208 4.320 0.011 0.000 0.203 131 K C 2.262 178.856 176.600 -0.011 0.000 1.052 131 K CA 1.929 58.211 56.287 -0.009 0.000 0.948 131 K CB -0.443 32.047 32.500 -0.016 0.000 0.728 131 K HN 0.715 nan 8.250 nan 0.000 0.448 132 Y N 0.951 121.240 120.300 -0.018 0.000 2.373 132 Y HA 0.068 4.625 4.550 0.011 0.000 0.293 132 Y C 1.836 177.729 175.900 -0.012 0.000 1.129 132 Y CA 0.958 59.048 58.100 -0.017 0.000 1.226 132 Y CB -0.686 37.759 38.460 -0.025 0.000 1.000 132 Y HN -0.019 nan 8.280 nan 0.000 0.549 133 L N 0.040 121.258 121.223 -0.008 0.000 2.611 133 L HA 0.306 4.652 4.340 0.011 0.000 0.229 133 L C 1.857 178.729 176.870 0.004 0.000 1.137 133 L CA 0.522 55.360 54.840 -0.004 0.000 0.901 133 L CB -0.062 41.995 42.059 -0.003 0.000 1.098 133 L HN 0.538 nan 8.230 nan 0.000 0.456 134 G N 1.505 110.307 108.800 0.003 0.000 2.283 134 G HA2 -0.299 3.668 3.960 0.011 0.000 0.280 134 G HA3 -0.299 3.668 3.960 0.011 0.000 0.280 134 G C 0.114 175.023 174.900 0.015 0.000 1.029 134 G CA 0.145 45.248 45.100 0.006 0.000 0.840 134 G HN 0.363 nan 8.290 nan 0.000 0.505 135 I N 1.034 121.619 120.570 0.024 0.000 2.336 135 I HA 0.243 4.420 4.170 0.011 0.000 0.292 135 I C 0.703 176.840 176.117 0.034 0.000 0.991 135 I CA -0.645 60.682 61.300 0.046 0.000 1.227 135 I CB 1.574 39.613 38.000 0.065 0.000 1.366 135 I HN -0.012 nan 8.210 nan 0.000 0.466 136 T N 6.453 121.009 114.554 0.003 0.000 2.799 136 T HA 0.099 4.456 4.350 0.011 0.000 0.296 136 T C -0.019 174.675 174.700 -0.010 0.000 0.947 136 T CA -0.090 61.953 62.100 -0.094 0.000 1.141 136 T CB 0.254 68.932 68.868 -0.317 0.000 0.891 136 T HN 0.461 nan 8.240 nan 0.000 0.533 137 K N 2.950 123.378 120.400 0.046 0.000 2.244 137 K HA 0.554 4.881 4.320 0.011 0.000 0.260 137 K C -0.371 176.348 176.600 0.198 0.000 0.951 137 K CA -0.633 55.749 56.287 0.158 0.000 0.826 137 K CB 1.011 33.584 32.500 0.122 0.000 1.108 137 K HN 0.736 nan 8.250 nan 0.000 0.433 138 T N -0.421 114.339 114.554 0.342 0.000 2.896 138 T HA 0.562 4.919 4.350 0.011 0.000 0.297 138 T C -0.608 174.283 174.700 0.318 0.000 1.108 138 T CA -0.701 61.636 62.100 0.394 0.000 1.004 138 T CB 1.857 71.105 68.868 0.633 0.000 1.159 138 T HN 0.415 nan 8.240 nan 0.000 0.499 139 T N 0.031 114.729 114.554 0.239 0.000 2.903 139 T HA 0.791 5.147 4.350 0.011 0.000 0.299 139 T C 0.060 174.852 174.700 0.153 0.000 1.093 139 T CA -0.059 62.073 62.100 0.054 0.000 1.002 139 T CB 1.441 70.342 68.868 0.055 0.000 1.127 139 T HN 1.840 nan 8.240 nan 0.000 0.488 140 G N 2.236 111.063 108.800 0.046 0.000 2.740 140 G HA2 -0.075 3.892 3.960 0.011 0.000 0.267 140 G HA3 -0.075 3.892 3.960 0.011 0.000 0.267 140 G C -0.422 174.606 174.900 0.213 0.000 0.971 140 G CA -1.054 44.123 45.100 0.129 0.000 1.288 140 G HN 0.785 nan 8.290 nan 0.000 0.615 141 I N 1.898 122.539 120.570 0.119 0.000 2.648 141 I HA 0.198 4.375 4.170 0.011 0.000 0.284 141 I C -0.901 175.284 176.117 0.113 0.000 1.153 141 I CA -1.168 60.231 61.300 0.166 0.000 1.426 141 I CB 0.690 38.721 38.000 0.052 0.000 1.381 141 I HN 0.244 nan 8.210 nan 0.000 0.571 142 P HA 0.196 nan 4.420 nan 0.000 0.287 142 P C -0.071 177.327 177.300 0.163 0.000 1.296 142 P CA -0.398 62.793 63.100 0.151 0.000 0.811 142 P CB 0.749 32.491 31.700 0.069 0.000 1.211 143 Y N 0.397 120.654 120.300 -0.073 0.000 2.262 143 Y HA 0.064 4.620 4.550 0.011 0.000 0.295 143 Y C 0.237 176.050 175.900 -0.145 0.000 1.121 143 Y CA 1.200 59.122 58.100 -0.297 0.000 1.144 143 Y CB 0.179 38.322 38.460 -0.530 0.000 1.043 143 Y HN 0.540 nan 8.280 nan 0.000 0.528 144 N N -3.127 115.566 118.700 -0.012 0.000 2.935 144 N HA 0.231 4.978 4.740 0.011 0.000 0.248 144 N C -2.795 172.714 175.510 -0.002 0.000 1.276 144 N CA -1.385 51.636 53.050 -0.048 0.000 0.906 144 N CB 1.371 39.825 38.487 -0.054 0.000 1.564 144 N HN -0.316 nan 8.380 nan 0.000 0.500 145 P HA -0.260 nan 4.420 nan 0.000 0.209 145 P C 0.869 178.166 177.300 -0.004 0.000 1.167 145 P CA 2.106 65.202 63.100 -0.008 0.000 0.941 145 P CB 0.058 31.750 31.700 -0.014 0.000 0.787 146 Q N -0.787 119.008 119.800 -0.008 0.000 2.133 146 Q HA -0.185 4.162 4.340 0.011 0.000 0.208 146 Q C 2.390 178.382 176.000 -0.014 0.000 0.991 146 Q CA 2.224 58.020 55.803 -0.012 0.000 0.867 146 Q CB -1.509 27.219 28.738 -0.016 0.000 0.911 146 Q HN 0.213 nan 8.270 nan 0.000 0.417 147 S N -0.319 115.378 115.700 -0.005 0.000 2.356 147 S HA -0.251 4.226 4.470 0.011 0.000 0.223 147 S C 1.946 176.541 174.600 -0.007 0.000 1.032 147 S CA 1.455 59.647 58.200 -0.013 0.000 1.005 147 S CB -0.175 63.037 63.200 0.019 0.000 0.867 147 S HN 0.351 nan 8.310 nan 0.000 0.449 148 Q N 0.723 120.530 119.800 0.012 0.000 2.170 148 Q HA 0.050 4.397 4.340 0.011 0.000 0.203 148 Q C 1.962 177.964 176.000 0.003 0.000 0.976 148 Q CA 1.828 57.639 55.803 0.014 0.000 0.858 148 Q CB -1.180 27.570 28.738 0.019 0.000 0.907 148 Q HN 0.584 nan 8.270 nan 0.000 0.433 149 G N -0.766 108.032 108.800 -0.002 0.000 2.421 149 G HA2 -0.204 3.762 3.960 0.011 0.000 0.216 149 G HA3 -0.204 3.762 3.960 0.011 0.000 0.216 149 G C 1.431 176.327 174.900 -0.006 0.000 1.171 149 G CA 1.023 46.120 45.100 -0.004 0.000 0.775 149 G HN 0.309 nan 8.290 nan 0.000 0.543 150 V N 0.679 120.582 119.914 -0.018 0.000 2.295 150 V HA -0.188 3.939 4.120 0.011 0.000 0.246 150 V C 3.057 179.143 176.094 -0.014 0.000 1.049 150 V CA 1.623 63.905 62.300 -0.030 0.000 1.024 150 V CB -0.580 31.206 31.823 -0.061 0.000 0.648 150 V HN 0.250 nan 8.190 nan 0.000 0.447 151 V N -0.076 119.840 119.914 0.002 0.000 2.343 151 V HA -0.213 3.914 4.120 0.011 0.000 0.247 151 V C 2.598 178.780 176.094 0.147 0.000 1.051 151 V CA 1.851 64.191 62.300 0.067 0.000 1.036 151 V CB -0.720 31.139 31.823 0.059 0.000 0.654 151 V HN 0.567 nan 8.190 nan 0.000 0.451 152 E N 1.168 121.406 120.200 0.064 0.000 2.023 152 E HA -0.252 4.105 4.350 0.011 0.000 0.196 152 E C 2.336 178.981 176.600 0.075 0.000 1.003 152 E CA 1.898 58.331 56.400 0.054 0.000 0.809 152 E CB -0.542 29.167 29.700 0.016 0.000 0.755 152 E HN 0.763 nan 8.360 nan 0.000 0.449 153 R N 1.037 121.561 120.500 0.039 0.000 2.193 153 R HA 0.077 4.424 4.340 0.011 0.000 0.229 153 R C 2.155 178.465 176.300 0.018 0.000 1.110 153 R CA 1.261 57.376 56.100 0.025 0.000 0.988 153 R CB -0.350 29.954 30.300 0.006 0.000 0.871 153 R HN 0.094 nan 8.270 nan 0.000 0.458 154 A N 1.417 124.245 122.820 0.015 0.000 1.897 154 A HA -0.108 4.218 4.320 0.011 0.000 0.215 154 A C 1.850 179.394 177.584 -0.067 0.000 1.181 154 A CA 1.087 53.098 52.037 -0.044 0.000 0.620 154 A CB -0.763 18.187 19.000 -0.084 0.000 0.821 154 A HN 0.426 nan 8.150 nan 0.000 0.443 155 H N -0.726 118.319 119.070 -0.041 0.000 2.353 155 H HA -0.111 4.452 4.556 0.011 0.000 0.300 155 H C 2.368 177.684 175.328 -0.020 0.000 1.090 155 H CA 1.800 57.830 56.048 -0.030 0.000 1.327 155 H CB -0.059 29.696 29.762 -0.012 0.000 1.383 155 H HN 0.528 nan 8.280 nan 0.000 0.508 156 R N 1.013 121.578 120.500 0.109 0.000 2.073 156 R HA -0.130 4.216 4.340 0.011 0.000 0.234 156 R C 1.444 177.750 176.300 0.011 0.000 1.134 156 R CA 1.853 57.990 56.100 0.062 0.000 0.952 156 R CB -0.016 30.314 30.300 0.050 0.000 0.850 156 R HN 0.206 nan 8.270 nan 0.000 0.433 157 D N 0.986 121.380 120.400 -0.011 0.000 2.117 157 D HA -0.179 4.468 4.640 0.011 0.000 0.197 157 D C 1.890 178.146 176.300 -0.074 0.000 0.987 157 D CA 0.917 54.895 54.000 -0.037 0.000 0.829 157 D CB -0.308 40.471 40.800 -0.035 0.000 0.961 157 D HN 0.186 nan 8.370 nan 0.000 0.460 158 L N 1.274 122.437 121.223 -0.101 0.000 2.042 158 L HA -0.168 4.179 4.340 0.011 0.000 0.210 158 L C 1.884 178.612 176.870 -0.238 0.000 1.076 158 L CA 1.815 56.561 54.840 -0.156 0.000 0.749 158 L CB -0.319 41.626 42.059 -0.191 0.000 0.893 158 L HN -0.114 nan 8.230 nan 0.000 0.432 159 K N -0.662 119.615 120.400 -0.205 0.000 2.057 159 K HA -0.156 4.170 4.320 0.011 0.000 0.207 159 K C 1.785 178.225 176.600 -0.267 0.000 1.049 159 K CA 1.472 57.567 56.287 -0.321 0.000 0.931 159 K CB -0.320 32.182 32.500 0.004 0.000 0.714 159 K HN 0.356 nan 8.250 nan 0.000 0.440 160 D N 0.428 120.764 120.400 -0.106 0.000 2.149 160 D HA -0.134 4.512 4.640 0.011 0.000 0.198 160 D C 2.016 178.242 176.300 -0.123 0.000 0.990 160 D CA 0.994 54.956 54.000 -0.063 0.000 0.839 160 D CB 0.019 40.796 40.800 -0.038 0.000 0.948 160 D HN 0.061 nan 8.370 nan 0.000 0.460 161 R N 0.035 120.445 120.500 -0.151 0.000 2.073 161 R HA -0.023 4.323 4.340 0.011 0.000 0.229 161 R C 2.248 178.457 176.300 -0.151 0.000 1.120 161 R CA 0.172 56.185 56.100 -0.145 0.000 0.967 161 R CB -0.961 29.331 30.300 -0.013 0.000 0.862 161 R HN 0.215 nan 8.270 nan 0.000 0.436 162 L N 0.962 122.006 121.223 -0.298 0.000 2.012 162 L HA -0.122 4.224 4.340 0.011 0.000 0.210 162 L C 2.434 179.216 176.870 -0.147 0.000 1.073 162 L CA 2.030 56.603 54.840 -0.445 0.000 0.748 162 L CB -1.243 39.998 42.059 -1.364 0.000 0.891 162 L HN 0.163 nan 8.230 nan 0.000 0.431 163 A N -1.105 121.679 122.820 -0.060 0.000 1.940 163 A HA -0.186 4.141 4.320 0.011 0.000 0.219 163 A C 2.441 180.085 177.584 0.100 0.000 1.176 163 A CA 2.038 54.247 52.037 0.287 0.000 0.631 163 A CB -0.855 18.319 19.000 0.289 0.000 0.814 163 A HN 0.455 nan 8.150 nan 0.000 0.446 164 A N -1.579 121.197 122.820 -0.073 0.000 1.872 164 A HA 0.052 4.379 4.320 0.011 0.000 0.214 164 A C 2.037 179.519 177.584 -0.171 0.000 1.187 164 A CA 1.422 53.339 52.037 -0.199 0.000 0.614 164 A CB -0.673 18.067 19.000 -0.434 0.000 0.826 164 A HN 0.541 nan 8.150 nan 0.000 0.442 165 Y N -0.188 120.118 120.300 0.010 0.000 2.457 165 Y HA -0.040 4.516 4.550 0.011 0.000 0.292 165 Y C 2.468 178.392 175.900 0.041 0.000 1.125 165 Y CA 0.782 58.889 58.100 0.011 0.000 1.254 165 Y CB -0.562 37.886 38.460 -0.019 0.000 1.012 165 Y HN 0.461 nan 8.280 nan 0.000 0.555 166 Q N 0.127 120.059 119.800 0.219 0.000 2.152 166 Q HA -0.177 4.170 4.340 0.011 0.000 0.206 166 Q C 2.281 178.376 176.000 0.159 0.000 0.985 166 Q CA 1.688 57.620 55.803 0.214 0.000 0.863 166 Q CB -0.509 28.420 28.738 0.319 0.000 0.904 166 Q HN 0.568 nan 8.270 nan 0.000 0.422 167 G N -0.450 108.430 108.800 0.134 0.000 2.679 167 G HA2 -0.150 3.816 3.960 0.011 0.000 0.212 167 G HA3 -0.150 3.816 3.960 0.011 0.000 0.212 167 G C 0.531 175.485 174.900 0.089 0.000 1.137 167 G CA 0.652 45.809 45.100 0.096 0.000 0.787 167 G HN 0.348 nan 8.290 nan 0.000 0.534 168 D N -0.763 119.707 120.400 0.117 0.000 2.389 168 D HA 0.136 4.782 4.640 0.011 0.000 0.206 168 D C 0.729 177.079 176.300 0.083 0.000 1.055 168 D CA 0.112 54.176 54.000 0.107 0.000 0.856 168 D CB 0.482 41.377 40.800 0.159 0.000 0.957 168 D HN 0.210 nan 8.370 nan 0.000 0.509 169 C N 0.302 119.654 119.300 0.086 0.000 2.562 169 C HA 0.342 4.809 4.460 0.011 0.000 0.332 169 C C 1.953 176.977 174.990 0.057 0.000 1.201 169 C CA -0.946 58.107 59.018 0.059 0.000 1.803 169 C CB 2.714 30.484 27.740 0.050 0.000 2.328 169 C HN 0.219 nan 8.230 nan 0.000 0.500 170 E N 0.573 120.798 120.200 0.041 0.000 2.072 170 E HA -0.083 4.273 4.350 0.011 0.000 0.190 170 E C 0.754 177.382 176.600 0.046 0.000 0.982 170 E CA 1.226 57.649 56.400 0.039 0.000 0.803 170 E CB 0.248 29.964 29.700 0.027 0.000 0.755 170 E HN 0.875 nan 8.360 nan 0.000 0.453 171 T N -2.596 111.985 114.554 0.045 0.000 2.940 171 T HA 0.303 4.660 4.350 0.011 0.000 0.288 171 T C 1.128 175.869 174.700 0.069 0.000 1.033 171 T CA -0.640 61.491 62.100 0.052 0.000 1.033 171 T CB 1.895 70.785 68.868 0.036 0.000 1.079 171 T HN -0.118 nan 8.240 nan 0.000 0.496 172 V N 1.533 121.499 119.914 0.088 0.000 2.667 172 V HA -0.078 4.048 4.120 0.011 0.000 0.252 172 V C 2.710 178.846 176.094 0.071 0.000 1.065 172 V CA 1.439 63.809 62.300 0.116 0.000 1.083 172 V CB -0.962 30.960 31.823 0.165 0.000 0.692 172 V HN 0.916 nan 8.190 nan 0.000 0.468 173 E N 1.936 122.167 120.200 0.051 0.000 2.106 173 E HA -0.154 4.203 4.350 0.011 0.000 0.192 173 E C 2.257 178.862 176.600 0.008 0.000 0.984 173 E CA 1.555 57.973 56.400 0.030 0.000 0.806 173 E CB -0.627 29.088 29.700 0.026 0.000 0.750 173 E HN 0.554 nan 8.360 nan 0.000 0.458 174 A N 1.964 124.787 122.820 0.006 0.000 1.897 174 A HA 0.131 4.457 4.320 0.011 0.000 0.215 174 A C 2.502 180.060 177.584 -0.043 0.000 1.181 174 A CA 1.797 53.821 52.037 -0.021 0.000 0.620 174 A CB -0.606 18.387 19.000 -0.013 0.000 0.821 174 A HN 0.313 nan 8.150 nan 0.000 0.443 175 A N -0.511 122.307 122.820 -0.003 0.000 1.972 175 A HA -0.020 4.306 4.320 0.011 0.000 0.219 175 A C 2.095 179.659 177.584 -0.034 0.000 1.169 175 A CA 1.700 53.742 52.037 0.009 0.000 0.635 175 A CB -0.513 18.542 19.000 0.090 0.000 0.810 175 A HN 0.657 nan 8.150 nan 0.000 0.446 176 L N -0.336 120.866 121.223 -0.036 0.000 2.072 176 L HA -0.036 4.311 4.340 0.011 0.000 0.205 176 L C 2.452 179.284 176.870 -0.063 0.000 1.079 176 L CA 2.429 57.236 54.840 -0.055 0.000 0.752 176 L CB -0.741 41.301 42.059 -0.029 0.000 0.906 176 L HN 0.258 nan 8.230 nan 0.000 0.436 177 S N -0.299 115.362 115.700 -0.065 0.000 2.370 177 S HA -0.155 4.322 4.470 0.011 0.000 0.226 177 S C 1.935 176.452 174.600 -0.137 0.000 1.033 177 S CA 1.746 59.901 58.200 -0.076 0.000 1.011 177 S CB -0.456 62.703 63.200 -0.069 0.000 0.852 177 S HN 0.462 nan 8.310 nan 0.000 0.457 178 L N 0.867 121.949 121.223 -0.236 0.000 2.093 178 L HA -0.105 4.242 4.340 0.011 0.000 0.208 178 L C 2.747 179.405 176.870 -0.353 0.000 1.085 178 L CA 1.086 55.651 54.840 -0.458 0.000 0.755 178 L CB -0.672 40.847 42.059 -0.900 0.000 0.904 178 L HN 0.327 nan 8.230 nan 0.000 0.435 179 A N 0.175 122.917 122.820 -0.130 0.000 1.933 179 A HA -0.142 4.185 4.320 0.011 0.000 0.218 179 A C 2.225 179.810 177.584 0.001 0.000 1.175 179 A CA 1.307 53.383 52.037 0.066 0.000 0.628 179 A CB -0.536 18.475 19.000 0.018 0.000 0.814 179 A HN 0.351 nan 8.150 nan 0.000 0.444 180 L N -0.728 120.471 121.223 -0.041 0.000 2.072 180 L HA -0.116 4.231 4.340 0.011 0.000 0.205 180 L C 2.489 179.342 176.870 -0.027 0.000 1.079 180 L CA 0.848 55.671 54.840 -0.029 0.000 0.752 180 L CB -0.574 41.477 42.059 -0.013 0.000 0.906 180 L HN 0.215 nan 8.230 nan 0.000 0.436 181 V N -0.834 119.044 119.914 -0.059 0.000 2.392 181 V HA -0.314 3.813 4.120 0.011 0.000 0.249 181 V C 2.733 178.800 176.094 -0.045 0.000 1.059 181 V CA 2.061 64.315 62.300 -0.078 0.000 1.051 181 V CB -0.432 31.321 31.823 -0.117 0.000 0.658 181 V HN 0.478 nan 8.190 nan 0.000 0.455 182 S N -0.421 115.272 115.700 -0.011 0.000 2.356 182 S HA -0.123 4.354 4.470 0.011 0.000 0.223 182 S C 1.917 176.536 174.600 0.033 0.000 1.032 182 S CA 1.605 59.837 58.200 0.052 0.000 1.005 182 S CB -0.266 63.047 63.200 0.189 0.000 0.867 182 S HN 0.525 nan 8.310 nan 0.000 0.449 183 L N 1.192 122.426 121.223 0.019 0.000 2.093 183 L HA -0.032 4.314 4.340 0.011 0.000 0.208 183 L C 2.142 179.021 176.870 0.014 0.000 1.085 183 L CA 1.035 55.878 54.840 0.006 0.000 0.755 183 L CB -0.574 41.474 42.059 -0.018 0.000 0.904 183 L HN 0.328 nan 8.230 nan 0.000 0.435 184 N N -0.057 118.656 118.700 0.021 0.000 2.402 184 N HA -0.037 4.710 4.740 0.011 0.000 0.174 184 N C 1.325 176.880 175.510 0.076 0.000 1.027 184 N CA 0.860 53.950 53.050 0.066 0.000 0.891 184 N CB 0.238 38.788 38.487 0.104 0.000 1.016 184 N HN 0.349 nan 8.380 nan 0.000 0.439 185 K N -0.007 120.394 120.400 0.002 0.000 2.440 185 K HA 0.258 4.584 4.320 0.011 0.000 0.207 185 K C 0.488 177.083 176.600 -0.007 0.000 1.112 185 K CA 0.099 56.372 56.287 -0.023 0.000 1.036 185 K CB 1.024 33.437 32.500 -0.145 0.000 0.935 185 K HN -0.034 nan 8.250 nan 0.000 0.564 186 K N 1.658 122.060 120.400 0.004 0.000 2.438 186 K HA 0.118 4.445 4.320 0.011 0.000 0.205 186 K C -0.111 176.497 176.600 0.015 0.000 1.033 186 K CA -0.162 56.131 56.287 0.010 0.000 1.089 186 K CB 0.726 33.238 32.500 0.020 0.000 0.857 186 K HN 0.056 nan 8.250 nan 0.000 0.522 187 R N -0.312 120.199 120.500 0.018 0.000 2.628 187 R HA 0.493 4.840 4.340 0.011 0.000 0.288 187 R C -0.821 175.491 176.300 0.019 0.000 0.980 187 R CA -0.711 55.398 56.100 0.014 0.000 0.891 187 R CB 1.613 31.921 30.300 0.013 0.000 1.188 187 R HN -0.007 nan 8.270 nan 0.000 0.450 188 G N 0.587 109.392 108.800 0.008 0.000 2.388 188 G HA2 0.541 4.508 3.960 0.011 0.000 0.330 188 G HA3 0.541 4.508 3.960 0.011 0.000 0.330 188 G C -0.321 174.588 174.900 0.016 0.000 1.142 188 G CA -0.481 44.624 45.100 0.008 0.000 0.908 188 G HN 0.735 nan 8.290 nan 0.000 0.473 189 G N 0.518 109.340 108.800 0.038 0.000 3.434 189 G HA2 0.383 4.350 3.960 0.011 0.000 0.192 189 G HA3 0.383 4.350 3.960 0.011 0.000 0.192 189 G C 0.274 175.203 174.900 0.048 0.000 1.704 189 G CA -0.748 44.375 45.100 0.038 0.000 0.936 189 G HN 0.796 nan 8.290 nan 0.000 0.623 190 I N 1.479 122.089 120.570 0.065 0.000 2.664 190 I HA 0.338 4.515 4.170 0.011 0.000 0.284 190 I C 1.344 177.552 176.117 0.153 0.000 1.154 190 I CA 1.407 62.752 61.300 0.075 0.000 1.402 190 I CB 0.051 38.084 38.000 0.054 0.000 1.395 190 I HN 0.974 nan 8.210 nan 0.000 0.545 191 G N 4.407 113.270 108.800 0.105 0.000 2.148 191 G HA2 -0.241 3.725 3.960 0.011 0.000 0.254 191 G HA3 -0.241 3.725 3.960 0.011 0.000 0.254 191 G C 1.023 175.872 174.900 -0.085 0.000 0.981 191 G CA 0.117 45.283 45.100 0.109 0.000 0.670 191 G HN 1.915 nan 8.290 nan 0.000 0.528 192 G N -1.348 107.412 108.800 -0.067 0.000 2.179 192 G HA2 -0.294 3.673 3.960 0.011 0.000 0.260 192 G HA3 -0.294 3.673 3.960 0.011 0.000 0.260 192 G C 0.236 175.004 174.900 -0.220 0.000 0.977 192 G CA 0.817 45.827 45.100 -0.151 0.000 0.641 192 G HN 1.338 nan 8.290 nan 0.000 0.533 193 H N 1.540 120.621 119.070 0.019 0.000 2.610 193 H HA 0.398 4.961 4.556 0.012 0.000 0.336 193 H C 1.219 176.572 175.328 0.041 0.000 1.087 193 H CA 0.620 56.687 56.048 0.031 0.000 1.405 193 H CB 0.906 30.683 29.762 0.025 0.000 1.460 193 H HN 0.443 nan 8.280 nan 0.000 0.538 194 T N 0.269 114.918 114.554 0.159 0.000 2.860 194 T HA 0.039 4.396 4.350 0.011 0.000 0.299 194 T C -1.772 173.022 174.700 0.156 0.000 1.045 194 T CA -1.580 60.604 62.100 0.140 0.000 1.071 194 T CB 1.000 69.961 68.868 0.156 0.000 0.985 194 T HN 0.257 nan 8.240 nan 0.000 0.537 195 P HA -0.033 nan 4.420 nan 0.000 0.220 195 P C 0.951 178.358 177.300 0.178 0.000 1.148 195 P CA 0.619 63.782 63.100 0.106 0.000 0.803 195 P CB -0.145 31.588 31.700 0.055 0.000 0.782 196 Y N 0.865 121.223 120.300 0.097 0.000 2.163 196 Y HA -0.175 4.382 4.550 0.012 0.000 0.288 196 Y C 2.446 178.458 175.900 0.187 0.000 1.136 196 Y CA 1.661 59.854 58.100 0.154 0.000 1.147 196 Y CB -0.439 38.093 38.460 0.120 0.000 0.987 196 Y HN -0.057 nan 8.280 nan 0.000 0.509 197 E N 0.119 120.460 120.200 0.235 0.000 2.077 197 E HA -0.215 4.142 4.350 0.011 0.000 0.193 197 E C 2.136 178.766 176.600 0.049 0.000 0.989 197 E CA 1.789 58.268 56.400 0.133 0.000 0.800 197 E CB -0.344 29.479 29.700 0.205 0.000 0.746 197 E HN 0.614 nan 8.360 nan 0.000 0.452 198 I N 0.307 120.920 120.570 0.072 0.000 2.286 198 I HA -0.265 3.912 4.170 0.011 0.000 0.248 198 I C 2.368 178.487 176.117 0.004 0.000 1.115 198 I CA 1.148 62.458 61.300 0.016 0.000 1.392 198 I CB -0.369 37.645 38.000 0.024 0.000 1.065 198 I HN 0.261 nan 8.210 nan 0.000 0.418 199 Y N 1.426 121.690 120.300 -0.061 0.000 2.200 199 Y HA -0.250 4.308 4.550 0.014 0.000 0.290 199 Y C 2.330 178.222 175.900 -0.014 0.000 1.137 199 Y CA 1.465 59.537 58.100 -0.046 0.000 1.163 199 Y CB -0.240 38.193 38.460 -0.046 0.000 0.988 199 Y HN 0.060 nan 8.280 nan 0.000 0.518 200 L N 0.858 122.025 121.223 -0.094 0.000 2.042 200 L HA -0.185 4.162 4.340 0.011 0.000 0.210 200 L C 2.253 179.071 176.870 -0.088 0.000 1.076 200 L CA 2.488 57.250 54.840 -0.130 0.000 0.749 200 L CB -0.968 41.005 42.059 -0.145 0.000 0.893 200 L HN 0.329 nan 8.230 nan 0.000 0.432 201 E N -0.296 119.862 120.200 -0.070 0.000 2.051 201 E HA -0.213 4.143 4.350 0.011 0.000 0.192 201 E C 2.329 178.927 176.600 -0.003 0.000 0.991 201 E CA 1.680 58.065 56.400 -0.024 0.000 0.799 201 E CB -0.430 29.234 29.700 -0.059 0.000 0.748 201 E HN 0.713 nan 8.360 nan 0.000 0.449 202 S N -0.396 115.248 115.700 -0.094 0.000 2.399 202 S HA -0.190 4.287 4.470 0.011 0.000 0.231 202 S C 2.112 176.695 174.600 -0.028 0.000 1.022 202 S CA 1.365 59.501 58.200 -0.107 0.000 0.983 202 S CB -0.327 62.742 63.200 -0.218 0.000 0.803 202 S HN 0.385 nan 8.310 nan 0.000 0.480 203 E N 0.187 120.343 120.200 -0.073 0.000 2.112 203 E HA -0.147 4.210 4.350 0.011 0.000 0.190 203 E C 1.983 178.710 176.600 0.212 0.000 0.979 203 E CA 0.817 57.253 56.400 0.058 0.000 0.814 203 E CB -0.206 29.461 29.700 -0.055 0.000 0.762 203 E HN 0.809 nan 8.360 nan 0.000 0.460 204 H N 0.059 119.160 119.070 0.052 0.000 2.319 204 H HA -0.131 4.426 4.556 0.001 0.000 0.299 204 H C 2.171 177.551 175.328 0.088 0.000 1.092 204 H CA 2.699 58.787 56.048 0.066 0.000 1.302 204 H CB -0.459 29.304 29.762 0.002 0.000 1.373 204 H HN 0.225 nan 8.280 nan 0.000 0.497 205 T N -1.669 112.880 114.554 -0.007 0.000 2.788 205 T HA -0.182 4.174 4.350 0.011 0.000 0.268 205 T C 2.049 176.711 174.700 -0.062 0.000 1.044 205 T CA 1.521 63.576 62.100 -0.074 0.000 1.139 205 T CB -0.302 68.560 68.868 -0.011 0.000 0.867 205 T HN 0.418 nan 8.240 nan 0.000 0.454 206 K N -0.165 120.229 120.400 -0.009 0.000 2.097 206 K HA -0.102 4.224 4.320 0.011 0.000 0.206 206 K C 1.746 178.260 176.600 -0.142 0.000 1.049 206 K CA 1.208 57.457 56.287 -0.062 0.000 0.933 206 K CB -0.316 32.149 32.500 -0.059 0.000 0.717 206 K HN 0.498 nan 8.250 nan 0.000 0.442 207 Y N 1.401 121.645 120.300 -0.093 0.000 2.583 207 Y HA 0.021 4.576 4.550 0.008 0.000 0.293 207 Y C 1.012 176.840 175.900 -0.120 0.000 1.157 207 Y CA 0.267 58.312 58.100 -0.092 0.000 1.315 207 Y CB 0.220 38.632 38.460 -0.080 0.000 1.021 207 Y HN 0.163 nan 8.280 nan 0.000 0.536 208 Q N 0.000 119.771 119.800 -0.048 0.000 2.315 208 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 208 Q CA 0.000 55.754 55.803 -0.081 0.000 1.022 208 Q CB 0.000 28.645 28.738 -0.154 0.000 1.108 208 Q HN 0.000 nan 8.270 nan 0.000 0.481