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 1x36_1_A DATA FIRST_RESID 71 DATA SEQUENCE RGGITVLTHS ELSAEIGVTD SIVVSSELVM PYTVGTWLRG VAANWSKYSW DATA SEQUENCE LSVRYTYIPS CPSSTAGSIH MGFQYDMADT VPVSVNQLSN LRGYVSGQVW DATA SEQUENCE SGSAGLCFIN GTRCSDTSTA ISTTLDVSKL GKKWYPYKTS ADYATAVGVD DATA SEQUENCE VNIATPLVPA RLVIALLDGS SSTAVAAGRI YCTYTIQMIE PTASALNN 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 71 R HA 0.000 nan 4.340 nan 0.000 0.208 71 R C 0.000 176.308 176.300 0.013 0.000 0.893 71 R CA 0.000 56.104 56.100 0.007 0.000 0.921 71 R CB 0.000 nan 30.300 nan 0.000 0.687 72 G N 0.675 109.485 108.800 0.018 0.000 2.686 72 G HA2 0.156 4.116 3.960 -0.000 0.000 0.329 72 G HA3 0.156 4.116 3.960 -0.000 0.000 0.329 72 G C 1.501 176.414 174.900 0.021 0.000 1.187 72 G CA 3.713 48.829 45.100 0.028 0.000 0.965 72 G HN 2.783 nan 8.290 nan 0.000 0.549 73 G N -1.155 107.667 108.800 0.036 0.000 2.241 73 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 73 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 73 G C 0.487 175.420 174.900 0.054 0.000 0.998 73 G CA 0.848 45.971 45.100 0.039 0.000 0.621 73 G HN 1.525 nan 8.290 nan 0.000 0.519 74 I N 2.163 122.763 120.570 0.050 0.000 2.331 74 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 74 I C -0.060 176.083 176.117 0.043 0.000 0.998 74 I CA -0.258 61.076 61.300 0.057 0.000 1.267 74 I CB 1.681 39.750 38.000 0.114 0.000 1.386 74 I HN -0.017 nan 8.210 nan 0.000 0.476 75 T N 6.036 120.564 114.554 -0.042 0.000 2.788 75 T HA 0.380 4.730 4.350 -0.000 0.000 0.296 75 T C -0.096 174.535 174.700 -0.116 0.000 1.009 75 T CA -0.424 61.625 62.100 -0.086 0.000 0.949 75 T CB 1.117 69.860 68.868 -0.209 0.000 0.946 75 T HN 0.182 nan 8.240 nan 0.000 0.453 76 V N 5.405 125.310 119.914 -0.015 0.000 2.481 76 V HA 0.620 4.740 4.120 -0.000 0.000 0.286 76 V C -0.036 176.084 176.094 0.043 0.000 1.042 76 V CA -0.854 61.460 62.300 0.023 0.000 0.928 76 V CB 1.501 33.358 31.823 0.058 0.000 0.986 76 V HN 0.753 nan 8.190 nan 0.000 0.462 77 L N 3.798 125.074 121.223 0.089 0.000 2.455 77 L HA 0.738 5.078 4.340 -0.000 0.000 0.264 77 L C -0.790 176.215 176.870 0.224 0.000 0.968 77 L CA 0.013 54.947 54.840 0.156 0.000 0.827 77 L CB 2.575 44.744 42.059 0.184 0.000 1.317 77 L HN 0.672 nan 8.230 nan 0.000 0.407 78 T N 2.448 117.102 114.554 0.167 0.000 2.812 78 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 78 T C -1.453 173.282 174.700 0.058 0.000 0.990 78 T CA -0.357 61.806 62.100 0.105 0.000 0.960 78 T CB 0.898 69.796 68.868 0.049 0.000 0.948 78 T HN 0.731 nan 8.240 nan 0.000 0.438 79 H N 0.560 119.434 119.070 -0.326 0.000 3.003 79 H HA 0.643 5.199 4.556 -0.000 0.000 0.327 79 H C -1.420 173.416 175.328 -0.819 0.000 1.353 79 H CA -0.406 55.350 56.048 -0.486 0.000 1.142 79 H CB 1.501 31.051 29.762 -0.354 0.000 1.864 79 H HN 0.551 nan 8.280 nan 0.000 0.529 80 S N 1.091 116.090 115.700 -1.170 0.000 2.568 80 S HA 0.615 5.085 4.470 -0.000 0.000 0.293 80 S C -1.325 172.798 174.600 -0.794 0.000 1.089 80 S CA -0.744 56.971 58.200 -0.810 0.000 0.945 80 S CB 1.928 64.838 63.200 -0.483 0.000 1.077 80 S HN 0.653 nan 8.310 nan 0.000 0.485 81 E N 0.550 120.603 120.200 -0.245 0.000 2.416 81 E HA 0.485 4.835 4.350 -0.000 0.000 0.280 81 E C -1.532 175.169 176.600 0.168 0.000 1.055 81 E CA -1.055 55.333 56.400 -0.019 0.000 0.825 81 E CB 0.634 30.398 29.700 0.108 0.000 1.312 81 E HN 0.340 nan 8.360 nan 0.000 0.452 82 L N 1.480 122.787 121.223 0.139 0.000 2.490 82 L HA 0.216 4.556 4.340 -0.000 0.000 0.274 82 L C 0.546 177.392 176.870 -0.041 0.000 1.201 82 L CA 0.930 55.714 54.840 -0.093 0.000 0.869 82 L CB 1.337 43.330 42.059 -0.111 0.000 1.123 82 L HN 0.746 nan 8.230 nan 0.000 0.484 83 S N 2.818 118.458 115.700 -0.101 0.000 2.613 83 S HA 0.690 5.160 4.470 -0.000 0.000 0.235 83 S C -0.000 174.589 174.600 -0.017 0.000 1.073 83 S CA 0.289 58.502 58.200 0.020 0.000 0.899 83 S CB 0.181 63.467 63.200 0.142 0.000 0.818 83 S HN 1.051 nan 8.310 nan 0.000 0.484 84 A N 0.848 123.614 122.820 -0.091 0.000 2.594 84 A HA 0.602 4.922 4.320 -0.000 0.000 0.296 84 A C -1.697 175.831 177.584 -0.094 0.000 1.056 84 A CA -0.705 51.292 52.037 -0.067 0.000 0.693 84 A CB 0.875 19.856 19.000 -0.033 0.000 1.278 84 A HN 0.191 nan 8.150 nan 0.000 0.408 85 E N 1.420 121.586 120.200 -0.056 0.000 2.249 85 E HA 0.493 4.843 4.350 -0.000 0.000 0.280 85 E C -0.678 175.925 176.600 0.004 0.000 1.016 85 E CA -0.372 56.004 56.400 -0.039 0.000 0.830 85 E CB 1.522 31.207 29.700 -0.025 0.000 1.081 85 E HN 0.461 nan 8.360 nan 0.000 0.395 86 I N 1.317 121.914 120.570 0.045 0.000 2.474 86 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 86 I C 0.507 176.672 176.117 0.081 0.000 1.005 86 I CA -0.589 60.761 61.300 0.083 0.000 1.113 86 I CB 1.476 39.595 38.000 0.197 0.000 1.289 86 I HN 0.443 nan 8.210 nan 0.000 0.436 87 G N 4.779 113.610 108.800 0.051 0.000 2.563 87 G HA2 0.720 4.680 3.960 -0.000 0.000 0.302 87 G HA3 0.720 4.680 3.960 -0.000 0.000 0.302 87 G C -1.107 173.813 174.900 0.033 0.000 1.301 87 G CA -0.478 44.649 45.100 0.046 0.000 0.965 87 G HN 0.390 nan 8.290 nan 0.000 0.480 88 V N -0.455 119.481 119.914 0.038 0.000 2.815 88 V HA 0.936 5.056 4.120 -0.000 0.000 0.314 88 V C 0.378 176.488 176.094 0.025 0.000 1.064 88 V CA -0.486 61.831 62.300 0.029 0.000 0.952 88 V CB 1.200 33.047 31.823 0.039 0.000 1.020 88 V HN 1.184 nan 8.190 nan 0.000 0.439 89 T N -1.742 112.824 114.554 0.019 0.000 2.831 89 T HA 0.449 4.799 4.350 -0.000 0.000 0.287 89 T C 0.090 174.800 174.700 0.017 0.000 1.070 89 T CA 0.073 62.182 62.100 0.016 0.000 1.010 89 T CB 1.823 70.697 68.868 0.010 0.000 1.264 89 T HN 0.764 nan 8.240 nan 0.000 0.532 90 D N 0.097 120.505 120.400 0.014 0.000 2.336 90 D HA 0.168 4.808 4.640 -0.000 0.000 0.229 90 D C 0.539 176.844 176.300 0.008 0.000 1.061 90 D CA -0.180 53.828 54.000 0.013 0.000 0.875 90 D CB -0.361 40.446 40.800 0.012 0.000 0.904 90 D HN 0.659 nan 8.370 nan 0.000 0.525 91 S N -0.709 114.993 115.700 0.004 0.000 2.549 91 S HA 0.399 4.869 4.470 -0.000 0.000 0.280 91 S C -0.295 174.300 174.600 -0.009 0.000 1.109 91 S CA -1.178 57.020 58.200 -0.004 0.000 0.905 91 S CB 1.566 64.763 63.200 -0.005 0.000 1.081 91 S HN 0.189 nan 8.310 nan 0.000 0.477 92 I N 2.463 123.021 120.570 -0.019 0.000 2.826 92 I HA 0.192 4.362 4.170 -0.000 0.000 0.295 92 I C -1.151 174.951 176.117 -0.025 0.000 1.213 92 I CA 0.260 61.543 61.300 -0.029 0.000 1.436 92 I CB 0.327 38.297 38.000 -0.050 0.000 1.348 92 I HN 0.543 nan 8.210 nan 0.000 0.570 93 V N 8.252 128.151 119.914 -0.024 0.000 2.447 93 V HA 0.286 4.406 4.120 -0.000 0.000 0.292 93 V C -0.276 175.800 176.094 -0.030 0.000 1.021 93 V CA -0.603 61.684 62.300 -0.022 0.000 0.850 93 V CB 1.546 33.360 31.823 -0.015 0.000 1.005 93 V HN 0.457 nan 8.190 nan 0.000 0.426 94 V N 4.576 124.470 119.914 -0.033 0.000 2.472 94 V HA 0.829 4.949 4.120 -0.000 0.000 0.290 94 V C 0.273 176.343 176.094 -0.039 0.000 1.037 94 V CA -0.112 62.164 62.300 -0.040 0.000 0.908 94 V CB 1.797 33.595 31.823 -0.042 0.000 0.985 94 V HN 1.029 nan 8.190 nan 0.000 0.454 95 S N 2.686 118.356 115.700 -0.050 0.000 2.671 95 S HA 0.945 5.415 4.470 -0.000 0.000 0.277 95 S C -0.642 173.913 174.600 -0.075 0.000 1.165 95 S CA -0.365 57.804 58.200 -0.052 0.000 0.822 95 S CB 2.257 65.428 63.200 -0.047 0.000 1.150 95 S HN 1.281 nan 8.310 nan 0.000 0.479 96 S N -0.504 115.152 115.700 -0.074 0.000 2.550 96 S HA 0.748 5.218 4.470 -0.000 0.000 0.270 96 S C -1.779 172.765 174.600 -0.093 0.000 1.145 96 S CA -0.837 57.302 58.200 -0.101 0.000 0.852 96 S CB 1.690 64.841 63.200 -0.082 0.000 1.119 96 S HN 0.843 nan 8.310 nan 0.000 0.465 97 E N 0.901 121.024 120.200 -0.129 0.000 2.314 97 E HA 0.465 4.815 4.350 -0.000 0.000 0.272 97 E C -0.998 175.543 176.600 -0.098 0.000 0.884 97 E CA -0.852 55.487 56.400 -0.102 0.000 0.753 97 E CB 2.056 31.694 29.700 -0.104 0.000 1.213 97 E HN 0.576 nan 8.360 nan 0.000 0.432 98 L N 1.715 122.887 121.223 -0.085 0.000 2.426 98 L HA 0.148 4.488 4.340 -0.000 0.000 0.271 98 L C 0.043 176.913 176.870 -0.001 0.000 1.169 98 L CA -0.474 54.311 54.840 -0.092 0.000 0.836 98 L CB 0.516 42.440 42.059 -0.225 0.000 1.112 98 L HN 0.337 nan 8.230 nan 0.000 0.465 99 V N 4.879 124.821 119.914 0.047 0.000 2.125 99 V HA 0.218 4.338 4.120 -0.000 0.000 0.263 99 V C 0.255 176.543 176.094 0.324 0.000 1.365 99 V CA -0.032 62.363 62.300 0.158 0.000 1.276 99 V CB -0.514 31.367 31.823 0.096 0.000 1.350 99 V HN 0.710 nan 8.190 nan 0.000 0.487 100 M N 1.276 121.034 119.600 0.264 0.000 2.550 100 M HA 0.618 5.098 4.480 -0.000 0.000 0.292 100 M C -2.544 173.789 176.300 0.055 0.000 1.221 100 M CA -1.959 53.458 55.300 0.195 0.000 0.873 100 M CB 2.052 34.646 32.600 -0.010 0.000 1.727 100 M HN -0.128 nan 8.290 nan 0.000 0.459 101 P HA -0.232 nan 4.420 nan 0.000 0.217 101 P C 1.230 178.459 177.300 -0.119 0.000 1.158 101 P CA 1.911 64.837 63.100 -0.290 0.000 0.887 101 P CB -0.269 31.113 31.700 -0.530 0.000 0.792 102 Y N 0.301 120.392 120.300 -0.349 0.000 2.207 102 Y HA -0.228 4.322 4.550 0.000 0.000 0.287 102 Y C 2.116 177.968 175.900 -0.080 0.000 1.156 102 Y CA 2.361 60.333 58.100 -0.213 0.000 1.182 102 Y CB -0.700 37.556 38.460 -0.340 0.000 0.979 102 Y HN 0.058 nan 8.280 nan 0.000 0.521 103 T N -3.138 111.476 114.554 0.100 0.000 3.044 103 T HA -0.002 4.348 4.350 -0.000 0.000 0.250 103 T C 1.767 176.507 174.700 0.067 0.000 1.081 103 T CA 0.565 62.714 62.100 0.082 0.000 1.040 103 T CB -0.785 68.130 68.868 0.079 0.000 0.962 103 T HN 0.260 nan 8.240 nan 0.000 0.506 104 V N -0.376 119.592 119.914 0.090 0.000 2.515 104 V HA 0.488 4.608 4.120 -0.000 0.000 0.250 104 V C 1.053 177.227 176.094 0.133 0.000 1.058 104 V CA 0.994 63.379 62.300 0.142 0.000 1.064 104 V CB -1.109 30.782 31.823 0.113 0.000 0.675 104 V HN 0.793 nan 8.190 nan 0.000 0.461 105 G N -1.279 107.579 108.800 0.096 0.000 2.489 105 G HA2 0.386 4.346 3.960 -0.000 0.000 0.291 105 G HA3 0.386 4.346 3.960 -0.000 0.000 0.291 105 G C 0.161 175.112 174.900 0.084 0.000 1.487 105 G CA 0.300 45.471 45.100 0.118 0.000 0.795 105 G HN 0.474 nan 8.290 nan 0.000 0.513 106 T N -2.762 111.849 114.554 0.095 0.000 2.867 106 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 106 T C 1.803 176.581 174.700 0.131 0.000 1.057 106 T CA 1.966 64.103 62.100 0.061 0.000 1.136 106 T CB -0.196 68.715 68.868 0.073 0.000 0.874 106 T HN 0.508 nan 8.240 nan 0.000 0.466 107 W N 1.333 122.686 121.300 0.087 0.000 2.381 107 W HA 0.117 4.777 4.660 -0.000 0.000 0.321 107 W C 2.081 178.675 176.519 0.124 0.000 1.196 107 W CA 0.732 58.155 57.345 0.129 0.000 1.304 107 W CB -0.786 28.812 29.460 0.230 0.000 1.166 107 W HN 0.198 nan 8.180 nan 0.000 0.473 108 L N 1.738 123.186 121.223 0.375 0.000 2.079 108 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 108 L C 2.665 179.520 176.870 -0.025 0.000 1.081 108 L CA 2.335 57.242 54.840 0.112 0.000 0.752 108 L CB -1.151 40.951 42.059 0.072 0.000 0.896 108 L HN 0.124 nan 8.230 nan 0.000 0.433 109 R N -0.750 119.743 120.500 -0.011 0.000 2.096 109 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 109 R C 2.122 178.428 176.300 0.011 0.000 1.139 109 R CA 1.712 57.800 56.100 -0.018 0.000 0.952 109 R CB -0.827 29.325 30.300 -0.247 0.000 0.854 109 R HN 0.515 nan 8.270 nan 0.000 0.436 110 G N -0.054 108.681 108.800 -0.109 0.000 2.394 110 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 110 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 110 G C 1.430 176.207 174.900 -0.204 0.000 1.165 110 G CA 0.691 45.701 45.100 -0.149 0.000 0.784 110 G HN 0.219 nan 8.290 nan 0.000 0.535 111 V N 1.689 121.406 119.914 -0.328 0.000 2.237 111 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 111 V C 3.326 179.430 176.094 0.017 0.000 1.046 111 V CA 2.079 64.218 62.300 -0.268 0.000 1.007 111 V CB -0.990 30.479 31.823 -0.590 0.000 0.638 111 V HN 0.433 nan 8.190 nan 0.000 0.445 112 A N -0.108 122.716 122.820 0.006 0.000 2.131 112 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 112 A C 2.281 179.731 177.584 -0.224 0.000 1.158 112 A CA 1.715 53.813 52.037 0.101 0.000 0.665 112 A CB -0.675 18.411 19.000 0.143 0.000 0.795 112 A HN 0.619 nan 8.150 nan 0.000 0.460 113 A N 0.196 122.679 122.820 -0.562 0.000 2.125 113 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 113 A C 1.579 178.876 177.584 -0.478 0.000 1.156 113 A CA 1.208 52.641 52.037 -1.007 0.000 0.671 113 A CB -0.477 18.206 19.000 -0.528 0.000 0.794 113 A HN 0.596 nan 8.150 nan 0.000 0.459 114 N N -1.064 117.477 118.700 -0.265 0.000 2.461 114 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 114 N C -0.646 174.539 175.510 -0.541 0.000 1.134 114 N CA 0.390 53.188 53.050 -0.420 0.000 0.878 114 N CB 0.171 38.297 38.487 -0.603 0.000 0.972 114 N HN 0.598 nan 8.380 nan 0.000 0.456 115 W N -0.033 121.160 121.300 -0.179 0.000 2.915 115 W HA 0.229 4.889 4.660 -0.000 0.000 0.337 115 W C 0.813 177.311 176.519 -0.036 0.000 1.102 115 W CA -0.675 56.623 57.345 -0.077 0.000 1.224 115 W CB 1.456 30.906 29.460 -0.017 0.000 1.416 115 W HN -0.151 nan 8.180 nan 0.000 0.503 116 S N 1.277 117.098 115.700 0.203 0.000 2.368 116 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 116 S C 0.554 175.305 174.600 0.253 0.000 1.029 116 S CA 1.090 59.389 58.200 0.165 0.000 0.988 116 S CB 0.179 63.429 63.200 0.084 0.000 0.838 116 S HN 0.285 nan 8.310 nan 0.000 0.462 117 K N -0.389 120.166 120.400 0.259 0.000 2.409 117 K HA 0.598 4.918 4.320 -0.000 0.000 0.252 117 K C -1.419 175.409 176.600 0.379 0.000 1.036 117 K CA -0.837 55.613 56.287 0.273 0.000 0.871 117 K CB 2.137 34.712 32.500 0.124 0.000 1.374 117 K HN 0.317 nan 8.250 nan 0.000 0.459 118 Y N -2.949 117.519 120.300 0.280 0.000 2.689 118 Y HA 0.627 5.177 4.550 0.000 0.000 0.333 118 Y C -1.232 174.747 175.900 0.132 0.000 1.208 118 Y CA -1.020 57.193 58.100 0.189 0.000 1.055 118 Y CB 1.660 40.051 38.460 -0.114 0.000 1.304 118 Y HN 0.463 nan 8.280 nan 0.000 0.455 119 S N 0.385 116.042 115.700 -0.072 0.000 2.548 119 S HA 0.509 4.979 4.470 -0.000 0.000 0.276 119 S C -2.226 172.317 174.600 -0.095 0.000 1.129 119 S CA -0.638 57.329 58.200 -0.388 0.000 0.931 119 S CB 0.671 63.243 63.200 -1.047 0.000 1.068 119 S HN 0.686 nan 8.310 nan 0.000 0.480 120 W N 5.321 126.642 121.300 0.035 0.000 2.358 120 W HA 0.396 5.056 4.660 -0.000 0.000 0.307 120 W C 1.075 177.578 176.519 -0.027 0.000 1.203 120 W CA -0.631 56.746 57.345 0.052 0.000 1.279 120 W CB 0.764 30.255 29.460 0.052 0.000 1.264 120 W HN 0.579 nan 8.180 nan 0.000 0.474 121 L N 2.623 124.002 121.223 0.260 0.000 2.354 121 L HA 0.117 4.457 4.340 -0.000 0.000 0.212 121 L C 0.936 177.871 176.870 0.108 0.000 1.091 121 L CA 0.810 55.722 54.840 0.120 0.000 0.828 121 L CB 0.106 42.221 42.059 0.094 0.000 0.973 121 L HN 0.342 nan 8.230 nan 0.000 0.461 122 S N -0.746 115.043 115.700 0.148 0.000 2.563 122 S HA 0.534 5.004 4.470 -0.000 0.000 0.279 122 S C -1.336 173.246 174.600 -0.030 0.000 1.155 122 S CA -0.543 57.678 58.200 0.036 0.000 0.928 122 S CB 1.595 64.808 63.200 0.021 0.000 1.107 122 S HN -0.186 nan 8.310 nan 0.000 0.462 123 V N 5.245 125.034 119.914 -0.209 0.000 2.567 123 V HA 0.694 4.814 4.120 -0.000 0.000 0.298 123 V C -0.377 175.517 176.094 -0.333 0.000 1.047 123 V CA -0.814 61.233 62.300 -0.421 0.000 0.880 123 V CB 1.554 32.859 31.823 -0.865 0.000 1.009 123 V HN 0.938 nan 8.190 nan 0.000 0.429 124 R N 3.432 123.721 120.500 -0.352 0.000 2.673 124 R HA 0.700 5.040 4.340 -0.000 0.000 0.281 124 R C -2.196 173.897 176.300 -0.345 0.000 0.991 124 R CA -0.743 55.208 56.100 -0.248 0.000 0.896 124 R CB 1.981 32.136 30.300 -0.242 0.000 1.201 124 R HN 0.532 nan 8.270 nan 0.000 0.457 125 Y N 1.240 121.526 120.300 -0.023 0.000 2.331 125 Y HA 0.364 4.914 4.550 -0.000 0.000 0.338 125 Y C -0.224 175.665 175.900 -0.018 0.000 0.976 125 Y CA -0.440 57.651 58.100 -0.015 0.000 1.137 125 Y CB 2.711 41.147 38.460 -0.040 0.000 1.172 125 Y HN 0.545 nan 8.280 nan 0.000 0.478 126 T N 3.516 118.165 114.554 0.159 0.000 2.807 126 T HA 0.202 4.552 4.350 -0.000 0.000 0.279 126 T C -1.502 173.335 174.700 0.229 0.000 0.993 126 T CA -0.684 61.510 62.100 0.156 0.000 0.970 126 T CB 0.536 69.486 68.868 0.137 0.000 0.950 126 T HN 0.415 nan 8.240 nan 0.000 0.441 127 Y N 4.813 125.158 120.300 0.075 0.000 2.327 127 Y HA 0.566 5.116 4.550 0.000 0.000 0.336 127 Y C -0.880 175.072 175.900 0.088 0.000 1.035 127 Y CA -1.323 56.814 58.100 0.062 0.000 1.165 127 Y CB 0.422 38.870 38.460 -0.019 0.000 1.181 127 Y HN 0.413 nan 8.280 nan 0.000 0.494 128 I N 9.413 129.667 120.570 -0.528 0.000 2.389 128 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 128 I C -2.456 173.260 176.117 -0.669 0.000 0.999 128 I CA -2.620 58.447 61.300 -0.388 0.000 1.129 128 I CB 1.657 39.631 38.000 -0.043 0.000 1.288 128 I HN 0.521 nan 8.210 nan 0.000 0.444 129 P HA 0.202 nan 4.420 nan 0.000 0.274 129 P C 0.048 177.302 177.300 -0.076 0.000 1.237 129 P CA -0.165 62.801 63.100 -0.223 0.000 0.793 129 P CB 1.327 33.051 31.700 0.040 0.000 0.977 130 S N -1.122 114.577 115.700 -0.000 0.000 2.893 130 S HA 0.186 4.656 4.470 -0.000 0.000 0.258 130 S C 0.685 175.315 174.600 0.051 0.000 1.034 130 S CA -0.445 57.767 58.200 0.020 0.000 1.167 130 S CB -1.285 61.921 63.200 0.010 0.000 1.137 130 S HN 0.672 nan 8.310 nan 0.000 0.650 131 C N 0.496 119.850 119.300 0.092 0.000 2.505 131 C HA 0.901 5.361 4.460 -0.000 0.000 0.358 131 C C -2.760 172.283 174.990 0.088 0.000 1.226 131 C CA -2.171 56.903 59.018 0.093 0.000 1.900 131 C CB 0.114 27.928 27.740 0.125 0.000 2.306 131 C HN 0.193 nan 8.230 nan 0.000 0.512 132 P HA 0.181 nan 4.420 nan 0.000 0.272 132 P C 0.864 178.081 177.300 -0.138 0.000 1.230 132 P CA 0.085 63.159 63.100 -0.043 0.000 0.788 132 P CB 0.664 32.325 31.700 -0.065 0.000 0.949 133 S N -0.607 114.908 115.700 -0.309 0.000 2.507 133 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 133 S C 1.370 175.317 174.600 -1.089 0.000 0.988 133 S CA 1.132 58.784 58.200 -0.914 0.000 0.944 133 S CB -1.070 61.627 63.200 -0.840 0.000 0.762 133 S HN 0.480 nan 8.310 nan 0.000 0.526 134 S N 0.180 115.573 115.700 -0.512 0.000 2.575 134 S HA 0.133 4.603 4.470 -0.000 0.000 0.215 134 S C 0.473 174.950 174.600 -0.205 0.000 0.966 134 S CA -0.369 57.627 58.200 -0.341 0.000 0.911 134 S CB -0.632 62.448 63.200 -0.199 0.000 0.780 134 S HN 0.388 nan 8.310 nan 0.000 0.514 135 T N 3.656 118.111 114.554 -0.164 0.000 2.799 135 T HA 0.538 4.888 4.350 -0.000 0.000 0.296 135 T C 0.424 175.189 174.700 0.109 0.000 0.947 135 T CA 0.011 62.119 62.100 0.013 0.000 1.141 135 T CB 0.772 69.701 68.868 0.101 0.000 0.891 135 T HN 0.510 nan 8.240 nan 0.000 0.533 136 A N 2.998 125.869 122.820 0.085 0.000 2.351 136 A HA 0.800 5.120 4.320 -0.000 0.000 0.257 136 A C 0.878 178.536 177.584 0.123 0.000 1.087 136 A CA 0.192 52.295 52.037 0.110 0.000 0.798 136 A CB -0.043 18.995 19.000 0.064 0.000 1.033 136 A HN 1.458 nan 8.150 nan 0.000 0.488 137 G N -0.501 108.371 108.800 0.121 0.000 2.375 137 G HA2 0.536 4.496 3.960 -0.000 0.000 0.663 137 G HA3 0.536 4.496 3.960 -0.000 0.000 0.663 137 G C -0.587 174.343 174.900 0.050 0.000 1.391 137 G CA -0.063 45.087 45.100 0.082 0.000 0.949 137 G HN 2.290 nan 8.290 nan 0.000 0.646 138 S N -0.484 115.221 115.700 0.009 0.000 2.564 138 S HA 0.839 5.309 4.470 -0.000 0.000 0.274 138 S C -0.648 173.862 174.600 -0.149 0.000 1.124 138 S CA -0.540 57.604 58.200 -0.093 0.000 0.869 138 S CB 2.320 65.501 63.200 -0.033 0.000 1.105 138 S HN 1.813 nan 8.310 nan 0.000 0.472 139 I N 1.630 121.960 120.570 -0.399 0.000 2.603 139 I HA 0.607 4.777 4.170 -0.000 0.000 0.300 139 I C -1.226 174.523 176.117 -0.613 0.000 1.017 139 I CA -0.696 60.362 61.300 -0.404 0.000 1.098 139 I CB 1.551 39.157 38.000 -0.657 0.000 1.279 139 I HN 0.832 nan 8.210 nan 0.000 0.437 140 H N 7.385 126.318 119.070 -0.229 0.000 2.771 140 H HA 0.551 5.107 4.556 -0.000 0.000 0.361 140 H C -1.261 173.937 175.328 -0.216 0.000 1.108 140 H CA -0.826 55.094 56.048 -0.214 0.000 1.201 140 H CB 2.188 31.949 29.762 -0.001 0.000 1.681 140 H HN 0.467 nan 8.280 nan 0.000 0.534 141 M N 1.304 120.777 119.600 -0.212 0.000 2.550 141 M HA 0.613 5.093 4.480 -0.000 0.000 0.292 141 M C -0.161 176.007 176.300 -0.220 0.000 1.221 141 M CA -0.747 54.408 55.300 -0.243 0.000 0.873 141 M CB 3.445 35.850 32.600 -0.326 0.000 1.727 141 M HN 0.811 nan 8.290 nan 0.000 0.459 142 G N 0.893 109.503 108.800 -0.317 0.000 2.523 142 G HA2 0.723 4.683 3.960 -0.000 0.000 0.291 142 G HA3 0.723 4.683 3.960 -0.000 0.000 0.291 142 G C -2.285 172.332 174.900 -0.471 0.000 1.450 142 G CA -0.668 44.274 45.100 -0.263 0.000 0.790 142 G HN 0.506 nan 8.290 nan 0.000 0.496 143 F N -0.116 119.815 119.950 -0.032 0.000 2.507 143 F HA 0.713 5.240 4.527 -0.000 0.000 0.327 143 F C 0.586 176.248 175.800 -0.230 0.000 1.068 143 F CA -0.606 57.271 58.000 -0.205 0.000 0.965 143 F CB 2.425 41.244 39.000 -0.301 0.000 1.192 143 F HN 0.238 nan 8.300 nan 0.000 0.476 144 Q N 0.671 120.343 119.800 -0.213 0.000 2.423 144 Q HA 0.353 4.693 4.340 -0.000 0.000 0.278 144 Q C -1.189 174.566 176.000 -0.409 0.000 1.097 144 Q CA -0.688 55.040 55.803 -0.125 0.000 0.809 144 Q CB 2.544 31.271 28.738 -0.019 0.000 1.391 144 Q HN 0.736 nan 8.270 nan 0.000 0.428 145 Y N -1.185 119.168 120.300 0.087 0.000 2.432 145 Y HA 0.179 4.729 4.550 0.000 0.000 0.252 145 Y C -0.019 175.929 175.900 0.079 0.000 1.097 145 Y CA -0.411 57.736 58.100 0.078 0.000 1.250 145 Y CB 1.014 39.512 38.460 0.064 0.000 1.245 145 Y HN 0.465 nan 8.280 nan 0.000 0.522 146 D N 0.389 120.907 120.400 0.196 0.000 2.460 146 D HA 0.186 4.826 4.640 -0.000 0.000 0.232 146 D C 1.025 177.387 176.300 0.102 0.000 1.079 146 D CA -0.133 53.950 54.000 0.139 0.000 0.864 146 D CB 0.819 41.690 40.800 0.117 0.000 1.048 146 D HN -0.074 nan 8.370 nan 0.000 0.523 147 M N 2.319 121.982 119.600 0.104 0.000 2.435 147 M HA -0.072 4.408 4.480 -0.000 0.000 0.262 147 M C 1.697 178.039 176.300 0.071 0.000 1.065 147 M CA 0.623 55.979 55.300 0.094 0.000 1.076 147 M CB -1.177 31.508 32.600 0.142 0.000 1.403 147 M HN 0.499 nan 8.290 nan 0.000 0.454 148 A N -0.483 122.375 122.820 0.063 0.000 2.119 148 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 148 A C 0.680 178.288 177.584 0.040 0.000 1.152 148 A CA 0.376 52.439 52.037 0.044 0.000 0.708 148 A CB -0.370 18.654 19.000 0.039 0.000 0.805 148 A HN 0.296 nan 8.150 nan 0.000 0.460 149 D N 0.766 121.195 120.400 0.048 0.000 2.382 149 D HA 0.261 4.901 4.640 -0.000 0.000 0.240 149 D C 0.174 176.491 176.300 0.030 0.000 1.146 149 D CA 0.612 54.637 54.000 0.041 0.000 0.897 149 D CB 0.544 41.377 40.800 0.055 0.000 1.197 149 D HN 0.099 nan 8.370 nan 0.000 0.432 150 T N 0.832 115.399 114.554 0.021 0.000 2.884 150 T HA 0.205 4.555 4.350 -0.000 0.000 0.298 150 T C 0.358 175.061 174.700 0.006 0.000 0.998 150 T CA -0.624 61.482 62.100 0.011 0.000 1.124 150 T CB 0.777 69.648 68.868 0.006 0.000 0.931 150 T HN -0.011 nan 8.240 nan 0.000 0.531 151 V N 6.509 126.423 119.914 0.000 0.000 2.637 151 V HA 0.139 4.259 4.120 -0.000 0.000 0.296 151 V C -1.732 174.352 176.094 -0.017 0.000 1.046 151 V CA -1.476 60.818 62.300 -0.010 0.000 1.066 151 V CB 0.245 32.059 31.823 -0.015 0.000 0.968 151 V HN 0.763 nan 8.190 nan 0.000 0.483 152 P HA 0.032 nan 4.420 nan 0.000 0.267 152 P C 0.435 177.712 177.300 -0.038 0.000 1.201 152 P CA 0.170 63.250 63.100 -0.033 0.000 0.775 152 P CB 0.433 32.108 31.700 -0.040 0.000 0.854 153 V N -1.379 118.509 119.914 -0.042 0.000 3.477 153 V HA 0.286 4.406 4.120 -0.000 0.000 0.297 153 V C 0.167 176.227 176.094 -0.056 0.000 1.433 153 V CA 0.516 62.791 62.300 -0.042 0.000 1.052 153 V CB -0.237 31.566 31.823 -0.033 0.000 0.895 153 V HN 0.575 nan 8.190 nan 0.000 0.438 154 S N -1.832 113.826 115.700 -0.070 0.000 2.588 154 S HA 0.625 5.095 4.470 -0.000 0.000 0.275 154 S C 0.338 174.861 174.600 -0.128 0.000 1.130 154 S CA 0.099 58.244 58.200 -0.091 0.000 0.855 154 S CB 1.822 64.975 63.200 -0.078 0.000 1.116 154 S HN -0.036 nan 8.310 nan 0.000 0.472 155 V N 2.080 121.889 119.914 -0.175 0.000 2.392 155 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 155 V C 2.747 178.722 176.094 -0.198 0.000 1.059 155 V CA 2.359 64.510 62.300 -0.247 0.000 1.051 155 V CB -1.181 30.444 31.823 -0.331 0.000 0.658 155 V HN 1.012 nan 8.190 nan 0.000 0.455 156 N N -0.179 118.430 118.700 -0.151 0.000 2.036 156 N HA -0.266 4.474 4.740 -0.000 0.000 0.195 156 N C 1.959 177.373 175.510 -0.159 0.000 1.037 156 N CA 2.007 54.973 53.050 -0.141 0.000 0.855 156 N CB -0.018 38.413 38.487 -0.094 0.000 1.033 156 N HN 0.617 nan 8.380 nan 0.000 0.423 157 Q N 0.588 120.313 119.800 -0.125 0.000 2.079 157 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 157 Q C 2.368 178.288 176.000 -0.132 0.000 0.974 157 Q CA 0.845 56.585 55.803 -0.106 0.000 0.840 157 Q CB -0.097 28.599 28.738 -0.070 0.000 0.898 157 Q HN 0.432 nan 8.270 nan 0.000 0.430 158 L N 1.070 122.208 121.223 -0.141 0.000 2.079 158 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 158 L C 2.489 179.163 176.870 -0.327 0.000 1.081 158 L CA 1.452 56.224 54.840 -0.113 0.000 0.752 158 L CB -0.305 41.748 42.059 -0.011 0.000 0.896 158 L HN 0.309 nan 8.230 nan 0.000 0.433 159 S N -1.365 113.921 115.700 -0.689 0.000 2.469 159 S HA -0.185 4.285 4.470 -0.000 0.000 0.238 159 S C 1.387 175.636 174.600 -0.586 0.000 0.998 159 S CA 1.419 58.815 58.200 -1.339 0.000 0.957 159 S CB -0.794 61.861 63.200 -0.908 0.000 0.764 159 S HN 0.597 nan 8.310 nan 0.000 0.514 160 N N 0.699 119.227 118.700 -0.286 0.000 2.409 160 N HA 0.202 4.942 4.740 -0.000 0.000 0.179 160 N C 0.094 175.587 175.510 -0.028 0.000 1.032 160 N CA 0.063 53.040 53.050 -0.121 0.000 0.898 160 N CB -0.160 38.280 38.487 -0.078 0.000 0.971 160 N HN 0.395 nan 8.380 nan 0.000 0.441 161 L N 1.412 122.635 121.223 0.000 0.000 2.473 161 L HA 0.104 4.444 4.340 -0.000 0.000 0.268 161 L C 1.103 178.084 176.870 0.184 0.000 1.215 161 L CA -0.410 54.498 54.840 0.113 0.000 0.823 161 L CB 0.303 42.433 42.059 0.119 0.000 1.099 161 L HN 0.146 nan 8.230 nan 0.000 0.483 162 R N 1.222 121.877 120.500 0.259 0.000 2.537 162 R HA 0.120 4.460 4.340 -0.000 0.000 0.280 162 R C 0.775 177.294 176.300 0.365 0.000 1.058 162 R CA 0.881 57.154 56.100 0.288 0.000 1.057 162 R CB 0.371 30.875 30.300 0.340 0.000 0.973 162 R HN 0.883 nan 8.270 nan 0.000 0.438 163 G N 3.253 112.227 108.800 0.289 0.000 2.160 163 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.251 163 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.251 163 G C -0.093 174.886 174.900 0.131 0.000 1.008 163 G CA 0.588 45.849 45.100 0.269 0.000 0.724 163 G HN 0.724 nan 8.290 nan 0.000 0.514 164 Y N 0.884 121.203 120.300 0.032 0.000 2.526 164 Y HA 0.415 4.965 4.550 0.000 0.000 0.330 164 Y C 0.646 176.529 175.900 -0.028 0.000 1.156 164 Y CA 0.060 58.148 58.100 -0.019 0.000 1.419 164 Y CB 0.780 39.244 38.460 0.005 0.000 1.250 164 Y HN 0.792 nan 8.280 nan 0.000 0.540 165 V N 2.811 122.235 119.914 -0.817 0.000 2.962 165 V HA 0.856 4.976 4.120 -0.000 0.000 0.313 165 V C -0.777 174.754 176.094 -0.939 0.000 1.099 165 V CA -0.555 61.338 62.300 -0.678 0.000 0.971 165 V CB 1.579 33.196 31.823 -0.345 0.000 1.028 165 V HN 0.816 nan 8.190 nan 0.000 0.430 166 S N 1.188 116.497 115.700 -0.650 0.000 2.536 166 S HA 0.973 5.443 4.470 -0.000 0.000 0.271 166 S C -0.434 173.905 174.600 -0.435 0.000 1.134 166 S CA 0.356 58.174 58.200 -0.636 0.000 0.897 166 S CB 1.504 64.443 63.200 -0.435 0.000 1.094 166 S HN 2.457 nan 8.310 nan 0.000 0.473 167 G N 2.136 110.647 108.800 -0.482 0.000 2.489 167 G HA2 0.418 4.378 3.960 -0.000 0.000 0.291 167 G HA3 0.418 4.378 3.960 -0.000 0.000 0.291 167 G C -1.868 172.818 174.900 -0.357 0.000 1.487 167 G CA -0.789 44.100 45.100 -0.351 0.000 0.795 167 G HN 0.759 nan 8.290 nan 0.000 0.513 168 Q N -0.394 119.190 119.800 -0.360 0.000 2.349 168 Q HA 0.172 4.512 4.340 -0.000 0.000 0.287 168 Q C 1.348 177.163 176.000 -0.308 0.000 1.044 168 Q CA -0.133 55.443 55.803 -0.378 0.000 0.918 168 Q CB 2.016 30.284 28.738 -0.783 0.000 1.242 168 Q HN 0.358 nan 8.270 nan 0.000 0.405 169 V N 4.120 123.972 119.914 -0.103 0.000 2.867 169 V HA -0.147 3.973 4.120 -0.000 0.000 0.260 169 V C 0.850 177.110 176.094 0.276 0.000 1.099 169 V CA 1.393 63.720 62.300 0.046 0.000 1.122 169 V CB -0.379 31.503 31.823 0.099 0.000 0.708 169 V HN 0.903 nan 8.190 nan 0.000 0.490 170 W N -1.661 119.709 121.300 0.116 0.000 3.239 170 W HA 0.455 5.115 4.660 0.000 0.000 0.348 170 W C 0.536 177.108 176.519 0.089 0.000 1.183 170 W CA 0.092 57.497 57.345 0.100 0.000 1.819 170 W CB -0.618 28.873 29.460 0.051 0.000 1.091 170 W HN 0.244 nan 8.180 nan 0.000 0.629 171 S N 0.155 115.674 115.700 -0.302 0.000 2.747 171 S HA 0.672 5.142 4.470 -0.000 0.000 0.300 171 S C 1.000 175.575 174.600 -0.042 0.000 1.121 171 S CA 0.643 58.649 58.200 -0.324 0.000 0.995 171 S CB 1.228 64.082 63.200 -0.576 0.000 1.113 171 S HN 0.698 nan 8.310 nan 0.000 0.547 172 G N 0.656 109.426 108.800 -0.049 0.000 2.184 172 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.206 172 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.206 172 G C 0.963 175.859 174.900 -0.007 0.000 0.995 172 G CA 0.544 45.658 45.100 0.023 0.000 0.651 172 G HN 0.714 nan 8.290 nan 0.000 0.511 173 S N 0.635 116.321 115.700 -0.024 0.000 2.387 173 S HA -0.019 4.451 4.470 -0.000 0.000 0.230 173 S C 2.729 177.298 174.600 -0.052 0.000 1.035 173 S CA 2.079 60.257 58.200 -0.037 0.000 1.014 173 S CB -0.357 62.833 63.200 -0.017 0.000 0.836 173 S HN 1.545 nan 8.310 nan 0.000 0.466 174 A N 1.266 124.058 122.820 -0.047 0.000 2.076 174 A HA 0.049 4.369 4.320 -0.000 0.000 0.220 174 A C 2.186 179.711 177.584 -0.099 0.000 1.160 174 A CA 1.512 53.504 52.037 -0.075 0.000 0.653 174 A CB -1.091 17.873 19.000 -0.059 0.000 0.801 174 A HN 0.535 nan 8.150 nan 0.000 0.455 175 G N -0.670 108.128 108.800 -0.004 0.000 2.679 175 G HA2 0.027 3.987 3.960 -0.000 0.000 0.212 175 G HA3 0.027 3.987 3.960 -0.000 0.000 0.212 175 G C 1.256 176.164 174.900 0.015 0.000 1.137 175 G CA 0.778 45.949 45.100 0.118 0.000 0.787 175 G HN 0.469 nan 8.290 nan 0.000 0.534 176 L N 1.745 122.910 121.223 -0.097 0.000 2.079 176 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 176 L C 2.922 179.684 176.870 -0.180 0.000 1.081 176 L CA 2.005 56.756 54.840 -0.148 0.000 0.752 176 L CB -0.885 41.084 42.059 -0.151 0.000 0.896 176 L HN 0.432 nan 8.230 nan 0.000 0.433 177 C N -2.230 116.913 119.300 -0.260 0.000 2.419 177 C HA -0.106 4.354 4.460 -0.000 0.000 0.281 177 C C 2.485 177.308 174.990 -0.279 0.000 1.336 177 C CA 0.168 59.006 59.018 -0.299 0.000 1.770 177 C CB -2.086 25.423 27.740 -0.385 0.000 1.929 177 C HN 0.508 nan 8.230 nan 0.000 0.509 178 F N 1.447 121.337 119.950 -0.100 0.000 2.186 178 F HA 0.077 4.604 4.527 0.000 0.000 0.299 178 F C 2.534 178.250 175.800 -0.139 0.000 1.090 178 F CA 1.412 59.351 58.000 -0.101 0.000 1.307 178 F CB -0.335 38.615 39.000 -0.084 0.000 1.019 178 F HN 0.129 nan 8.300 nan 0.000 0.489 179 I N -0.063 120.510 120.570 0.005 0.000 2.202 179 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 179 I C 2.148 178.168 176.117 -0.162 0.000 1.091 179 I CA 1.246 62.465 61.300 -0.135 0.000 1.368 179 I CB -0.486 37.364 38.000 -0.251 0.000 1.058 179 I HN 0.095 nan 8.210 nan 0.000 0.410 180 N N 0.839 119.447 118.700 -0.152 0.000 2.381 180 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 180 N C 1.410 176.856 175.510 -0.107 0.000 1.025 180 N CA 1.360 54.326 53.050 -0.139 0.000 0.888 180 N CB -0.008 38.397 38.487 -0.137 0.000 0.965 180 N HN 0.453 nan 8.380 nan 0.000 0.438 181 G N -1.098 107.649 108.800 -0.088 0.000 2.184 181 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 181 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 181 G C 0.424 175.286 174.900 -0.062 0.000 0.975 181 G CA 1.122 46.188 45.100 -0.057 0.000 0.642 181 G HN 0.638 nan 8.290 nan 0.000 0.536 182 T N -1.848 112.653 114.554 -0.089 0.000 2.701 182 T HA 0.620 4.970 4.350 -0.000 0.000 0.303 182 T C 0.828 175.469 174.700 -0.097 0.000 1.030 182 T CA 0.746 62.794 62.100 -0.088 0.000 1.010 182 T CB 0.653 69.462 68.868 -0.098 0.000 1.007 182 T HN 1.562 nan 8.240 nan 0.000 0.532 183 R N -0.891 119.559 120.500 -0.082 0.000 2.543 183 R HA 0.572 4.912 4.340 -0.000 0.000 0.277 183 R C 0.495 176.727 176.300 -0.112 0.000 1.074 183 R CA -0.392 55.660 56.100 -0.080 0.000 1.076 183 R CB -1.375 28.890 30.300 -0.057 0.000 0.993 183 R HN 1.570 nan 8.270 nan 0.000 0.459 184 C N -1.629 117.597 119.300 -0.123 0.000 3.218 184 C HA 0.784 5.244 4.460 -0.000 0.000 0.420 184 C C 1.137 176.048 174.990 -0.132 0.000 0.987 184 C CA -0.243 58.682 59.018 -0.155 0.000 1.196 184 C CB 1.521 29.106 27.740 -0.258 0.000 1.576 184 C HN 1.159 nan 8.230 nan 0.000 0.594 185 S N 0.910 116.550 115.700 -0.101 0.000 2.566 185 S HA 0.199 4.669 4.470 -0.000 0.000 0.234 185 S C 0.738 175.298 174.600 -0.067 0.000 1.075 185 S CA 0.912 59.071 58.200 -0.069 0.000 0.926 185 S CB -0.105 nan 63.200 nan 0.000 0.811 185 S HN 0.998 nan 8.310 nan 0.000 0.518 186 D N 3.168 123.523 120.400 -0.075 0.000 2.600 186 D HA 0.074 4.714 4.640 -0.000 0.000 0.226 186 D C 0.462 176.715 176.300 -0.078 0.000 1.119 186 D CA 0.472 54.435 54.000 -0.062 0.000 1.051 186 D CB -0.407 40.360 40.800 -0.054 0.000 1.106 186 D HN 0.317 nan 8.370 nan 0.000 0.491 187 T N -3.070 111.448 114.554 -0.060 0.000 3.182 187 T HA 0.114 4.464 4.350 -0.000 0.000 0.277 187 T C 1.443 176.164 174.700 0.036 0.000 1.013 187 T CA -0.490 61.589 62.100 -0.036 0.000 0.900 187 T CB 0.208 69.044 68.868 -0.052 0.000 1.098 187 T HN 0.037 nan 8.240 nan 0.000 0.543 188 S N 2.554 118.260 115.700 0.010 0.000 2.383 188 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 188 S C 2.298 176.898 174.600 -0.000 0.000 1.030 188 S CA 1.992 60.199 58.200 0.011 0.000 1.002 188 S CB -0.576 62.622 63.200 -0.002 0.000 0.829 188 S HN 0.903 nan 8.310 nan 0.000 0.467 189 T N -0.156 114.390 114.554 -0.015 0.000 3.129 189 T HA 0.456 4.806 4.350 -0.000 0.000 0.251 189 T C 0.563 175.250 174.700 -0.022 0.000 1.117 189 T CA 0.307 62.383 62.100 -0.040 0.000 1.034 189 T CB -0.219 68.611 68.868 -0.063 0.000 0.968 189 T HN 0.290 nan 8.240 nan 0.000 0.526 190 A N 1.811 124.651 122.820 0.033 0.000 2.522 190 A HA 0.448 4.768 4.320 -0.000 0.000 0.256 190 A C 0.469 178.089 177.584 0.060 0.000 1.086 190 A CA -0.281 51.813 52.037 0.095 0.000 0.763 190 A CB -0.658 18.506 19.000 0.273 0.000 1.024 190 A HN 0.667 nan 8.150 nan 0.000 0.502 191 I N 3.353 123.952 120.570 0.049 0.000 2.206 191 I HA 0.155 4.325 4.170 -0.000 0.000 0.292 191 I C 0.663 176.801 176.117 0.035 0.000 1.156 191 I CA 0.398 61.697 61.300 -0.002 0.000 1.356 191 I CB -0.188 37.818 38.000 0.008 0.000 1.494 191 I HN 0.523 nan 8.210 nan 0.000 0.601 192 S N 3.269 118.967 115.700 -0.002 0.000 2.547 192 S HA 0.608 5.078 4.470 -0.000 0.000 0.281 192 S C -0.623 173.917 174.600 -0.101 0.000 1.118 192 S CA -0.378 57.795 58.200 -0.044 0.000 0.947 192 S CB 2.067 65.208 63.200 -0.099 0.000 1.053 192 S HN 0.405 nan 8.310 nan 0.000 0.482 193 T N 2.114 116.635 114.554 -0.056 0.000 2.893 193 T HA 0.663 5.013 4.350 -0.000 0.000 0.293 193 T C -0.927 173.849 174.700 0.126 0.000 1.027 193 T CA -0.272 61.838 62.100 0.016 0.000 0.988 193 T CB 1.771 70.637 68.868 -0.003 0.000 1.043 193 T HN 0.621 nan 8.240 nan 0.000 0.461 194 T N 3.591 118.222 114.554 0.128 0.000 2.885 194 T HA 0.640 4.990 4.350 -0.000 0.000 0.285 194 T C -0.731 173.991 174.700 0.036 0.000 1.019 194 T CA -0.651 61.484 62.100 0.058 0.000 1.010 194 T CB 1.010 69.823 68.868 -0.092 0.000 1.022 194 T HN 0.550 nan 8.240 nan 0.000 0.466 195 L N 4.306 125.409 121.223 -0.200 0.000 2.397 195 L HA 0.374 4.714 4.340 -0.000 0.000 0.271 195 L C 0.242 176.974 176.870 -0.230 0.000 1.148 195 L CA -0.154 54.385 54.840 -0.502 0.000 0.825 195 L CB 0.770 42.471 42.059 -0.598 0.000 1.117 195 L HN 0.681 nan 8.230 nan 0.000 0.456 196 D N 4.420 124.715 120.400 -0.175 0.000 2.688 196 D HA -0.031 4.609 4.640 -0.000 0.000 0.228 196 D C 1.408 177.677 176.300 -0.052 0.000 1.116 196 D CA 0.134 54.087 54.000 -0.077 0.000 1.023 196 D CB -0.002 40.763 40.800 -0.059 0.000 1.100 196 D HN 0.445 nan 8.370 nan 0.000 0.487 197 V N 0.321 120.210 119.914 -0.043 0.000 2.527 197 V HA -0.321 3.799 4.120 -0.000 0.000 0.255 197 V C 2.068 178.171 176.094 0.014 0.000 1.081 197 V CA 2.086 64.395 62.300 0.014 0.000 1.092 197 V CB -1.277 30.571 31.823 0.042 0.000 0.673 197 V HN 0.439 nan 8.190 nan 0.000 0.470 198 S N -0.181 115.512 115.700 -0.012 0.000 2.489 198 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 198 S C 1.563 176.149 174.600 -0.023 0.000 0.995 198 S CA 0.856 59.044 58.200 -0.019 0.000 0.934 198 S CB -0.342 62.845 63.200 -0.023 0.000 0.771 198 S HN 0.586 nan 8.310 nan 0.000 0.522 199 K N 0.987 121.367 120.400 -0.033 0.000 2.437 199 K HA 0.476 4.796 4.320 -0.000 0.000 0.205 199 K C -0.073 176.503 176.600 -0.039 0.000 1.026 199 K CA -0.175 56.077 56.287 -0.059 0.000 1.153 199 K CB 0.008 32.437 32.500 -0.119 0.000 0.863 199 K HN 0.422 nan 8.250 nan 0.000 0.502 200 L N -1.067 120.180 121.223 0.040 0.000 2.472 200 L HA 0.158 4.498 4.340 -0.000 0.000 0.260 200 L C 1.936 178.885 176.870 0.132 0.000 1.209 200 L CA -0.094 54.831 54.840 0.142 0.000 0.817 200 L CB 0.374 42.582 42.059 0.247 0.000 1.106 200 L HN 0.249 nan 8.230 nan 0.000 0.479 201 G N 1.038 109.963 108.800 0.208 0.000 2.505 201 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 201 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 201 G C 0.514 175.433 174.900 0.032 0.000 1.145 201 G CA 1.095 46.274 45.100 0.131 0.000 0.761 201 G HN 0.765 nan 8.290 nan 0.000 0.571 202 K N -2.404 117.991 120.400 -0.008 0.000 2.507 202 K HA 0.541 4.861 4.320 -0.000 0.000 0.284 202 K C 0.413 176.911 176.600 -0.170 0.000 1.038 202 K CA -0.813 55.373 56.287 -0.169 0.000 0.903 202 K CB 1.403 33.703 32.500 -0.334 0.000 1.531 202 K HN -0.080 nan 8.250 nan 0.000 0.430 203 K N -0.049 120.198 120.400 -0.254 0.000 2.141 203 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 203 K C -0.596 175.678 176.600 -0.544 0.000 1.045 203 K CA 0.176 56.231 56.287 -0.387 0.000 0.971 203 K CB 0.217 32.386 32.500 -0.551 0.000 0.795 203 K HN 0.477 nan 8.250 nan 0.000 0.459 204 W N 0.968 122.116 121.300 -0.253 0.000 2.316 204 W HA 0.317 4.977 4.660 -0.000 0.000 0.308 204 W C -0.843 175.390 176.519 -0.477 0.000 1.106 204 W CA -0.859 56.308 57.345 -0.297 0.000 1.262 204 W CB 0.529 29.873 29.460 -0.192 0.000 1.233 204 W HN -0.021 nan 8.180 nan 0.000 0.447 205 Y N 4.097 124.181 120.300 -0.359 0.000 2.487 205 Y HA 0.458 5.008 4.550 0.000 0.000 0.337 205 Y C -1.733 174.019 175.900 -0.247 0.000 1.076 205 Y CA -2.850 55.032 58.100 -0.363 0.000 1.115 205 Y CB 1.416 39.553 38.460 -0.539 0.000 1.235 205 Y HN 0.131 nan 8.280 nan 0.000 0.468 206 P HA 0.033 nan 4.420 nan 0.000 0.282 206 P C -1.280 176.263 177.300 0.405 0.000 1.249 206 P CA -0.259 62.983 63.100 0.237 0.000 0.806 206 P CB 0.947 32.755 31.700 0.180 0.000 0.984 207 Y N 3.726 124.218 120.300 0.320 0.000 2.465 207 Y HA 0.186 4.736 4.550 -0.000 0.000 0.331 207 Y C 0.056 176.069 175.900 0.188 0.000 1.102 207 Y CA 0.583 58.856 58.100 0.288 0.000 1.358 207 Y CB 0.505 39.093 38.460 0.212 0.000 1.213 207 Y HN 0.175 nan 8.280 nan 0.000 0.525 208 K N 4.343 124.626 120.400 -0.194 0.000 2.375 208 K HA 0.353 4.673 4.320 -0.000 0.000 0.249 208 K C -0.593 175.801 176.600 -0.343 0.000 0.942 208 K CA -0.783 55.447 56.287 -0.095 0.000 0.806 208 K CB 1.845 34.359 32.500 0.025 0.000 1.227 208 K HN 0.761 nan 8.250 nan 0.000 0.430 209 T N -1.991 112.406 114.554 -0.262 0.000 2.934 209 T HA 0.199 4.549 4.350 -0.000 0.000 0.283 209 T C 1.261 175.555 174.700 -0.677 0.000 1.005 209 T CA -0.558 61.120 62.100 -0.703 0.000 1.041 209 T CB 1.388 70.075 68.868 -0.301 0.000 1.042 209 T HN 0.342 nan 8.240 nan 0.000 0.505 210 S N 1.195 116.249 115.700 -1.076 0.000 2.365 210 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 210 S C 2.483 177.013 174.600 -0.118 0.000 1.039 210 S CA 1.414 59.377 58.200 -0.394 0.000 1.033 210 S CB -1.019 62.069 63.200 -0.188 0.000 0.887 210 S HN 0.920 nan 8.310 nan 0.000 0.447 211 A N 1.429 124.171 122.820 -0.129 0.000 1.865 211 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 211 A C 1.928 179.506 177.584 -0.011 0.000 1.191 211 A CA 2.205 54.222 52.037 -0.034 0.000 0.623 211 A CB -1.121 17.866 19.000 -0.021 0.000 0.826 211 A HN 0.499 nan 8.150 nan 0.000 0.444 212 D N -2.324 118.063 120.400 -0.022 0.000 2.123 212 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 212 D C 1.759 178.073 176.300 0.023 0.000 0.992 212 D CA 1.654 55.656 54.000 0.004 0.000 0.833 212 D CB -0.239 40.569 40.800 0.014 0.000 0.954 212 D HN 0.543 nan 8.370 nan 0.000 0.455 213 Y N 0.711 120.962 120.300 -0.081 0.000 2.145 213 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 213 Y C 2.142 178.020 175.900 -0.036 0.000 1.145 213 Y CA 1.994 60.061 58.100 -0.055 0.000 1.148 213 Y CB -0.610 37.802 38.460 -0.080 0.000 0.981 213 Y HN 0.023 nan 8.280 nan 0.000 0.507 214 A N -0.562 122.322 122.820 0.107 0.000 1.917 214 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 214 A C 2.221 179.770 177.584 -0.057 0.000 1.182 214 A CA 2.501 54.560 52.037 0.038 0.000 0.633 214 A CB -1.427 17.614 19.000 0.067 0.000 0.819 214 A HN 0.538 nan 8.150 nan 0.000 0.448 215 T N 0.184 114.710 114.554 -0.047 0.000 2.746 215 T HA -0.005 4.345 4.350 -0.000 0.000 0.267 215 T C 2.225 176.872 174.700 -0.088 0.000 1.039 215 T CA 1.606 63.676 62.100 -0.051 0.000 1.142 215 T CB -0.483 68.367 68.868 -0.030 0.000 0.866 215 T HN 0.626 nan 8.240 nan 0.000 0.444 216 A N 1.743 124.481 122.820 -0.136 0.000 1.845 216 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 216 A C 2.636 180.099 177.584 -0.202 0.000 1.195 216 A CA 2.019 53.957 52.037 -0.165 0.000 0.616 216 A CB -1.175 17.704 19.000 -0.202 0.000 0.832 216 A HN 0.500 nan 8.150 nan 0.000 0.443 217 V N -1.673 118.044 119.914 -0.330 0.000 2.867 217 V HA 0.003 4.123 4.120 -0.000 0.000 0.260 217 V C 2.218 178.235 176.094 -0.128 0.000 1.099 217 V CA 1.722 63.868 62.300 -0.257 0.000 1.122 217 V CB -1.757 29.869 31.823 -0.328 0.000 0.708 217 V HN 0.439 nan 8.190 nan 0.000 0.490 218 G N 0.393 109.129 108.800 -0.106 0.000 2.422 218 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 218 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 218 G C 1.486 176.358 174.900 -0.047 0.000 1.146 218 G CA 1.268 46.334 45.100 -0.057 0.000 0.769 218 G HN 0.458 nan 8.290 nan 0.000 0.547 219 V N 0.068 119.948 119.914 -0.056 0.000 2.323 219 V HA 0.063 4.183 4.120 -0.000 0.000 0.244 219 V C 0.678 176.749 176.094 -0.038 0.000 1.041 219 V CA 1.744 64.020 62.300 -0.041 0.000 1.025 219 V CB -0.076 31.723 31.823 -0.041 0.000 0.656 219 V HN 0.444 nan 8.190 nan 0.000 0.451 220 D N -2.102 118.267 120.400 -0.051 0.000 2.795 220 D HA 0.112 4.752 4.640 -0.000 0.000 0.206 220 D C 0.440 176.707 176.300 -0.055 0.000 1.278 220 D CA -0.138 53.838 54.000 -0.040 0.000 0.839 220 D CB 2.269 43.053 40.800 -0.026 0.000 1.700 220 D HN -0.114 nan 8.370 nan 0.000 0.549 221 V N 3.537 123.426 119.914 -0.041 0.000 2.324 221 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 221 V C 2.196 178.276 176.094 -0.024 0.000 1.060 221 V CA 1.535 63.812 62.300 -0.038 0.000 1.042 221 V CB -0.543 31.279 31.823 -0.003 0.000 0.650 221 V HN 0.638 nan 8.190 nan 0.000 0.450 222 N N 0.180 118.877 118.700 -0.005 0.000 2.430 222 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 222 N C 1.640 177.156 175.510 0.010 0.000 1.032 222 N CA 1.409 54.467 53.050 0.014 0.000 0.893 222 N CB -0.257 38.239 38.487 0.016 0.000 0.957 222 N HN 0.503 nan 8.380 nan 0.000 0.442 223 I N 0.825 121.382 120.570 -0.023 0.000 2.916 223 I HA -0.156 4.014 4.170 -0.000 0.000 0.267 223 I C 2.192 178.299 176.117 -0.017 0.000 1.263 223 I CA 0.217 61.500 61.300 -0.027 0.000 1.471 223 I CB -0.163 37.800 38.000 -0.062 0.000 1.089 223 I HN 0.049 nan 8.210 nan 0.000 0.468 224 A N 0.455 123.263 122.820 -0.021 0.000 1.968 224 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 224 A C 2.347 180.040 177.584 0.183 0.000 1.169 224 A CA 1.792 53.871 52.037 0.070 0.000 0.638 224 A CB -0.787 18.277 19.000 0.106 0.000 0.812 224 A HN 0.314 nan 8.150 nan 0.000 0.446 225 T N 1.027 115.666 114.554 0.143 0.000 2.624 225 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 225 T C -0.334 174.504 174.700 0.230 0.000 1.041 225 T CA 1.988 64.193 62.100 0.175 0.000 1.159 225 T CB -1.012 67.931 68.868 0.124 0.000 0.863 225 T HN 0.534 nan 8.240 nan 0.000 0.434 226 P HA 0.176 nan 4.420 nan 0.000 0.245 226 P C 0.970 178.422 177.300 0.253 0.000 1.212 226 P CA 0.643 63.837 63.100 0.157 0.000 0.774 226 P CB -0.126 31.616 31.700 0.071 0.000 0.999 227 L N -1.488 119.920 121.223 0.308 0.000 2.470 227 L HA 0.255 4.595 4.340 -0.000 0.000 0.219 227 L C 1.016 178.106 176.870 0.367 0.000 1.071 227 L CA 0.227 55.274 54.840 0.346 0.000 0.850 227 L CB 0.499 42.740 42.059 0.305 0.000 1.040 227 L HN -0.202 nan 8.230 nan 0.000 0.475 228 V N 0.475 120.559 119.914 0.284 0.000 2.888 228 V HA 0.357 4.477 4.120 -0.000 0.000 0.309 228 V C -1.825 174.198 176.094 -0.118 0.000 1.114 228 V CA -1.342 60.962 62.300 0.007 0.000 0.940 228 V CB 2.625 34.477 31.823 0.048 0.000 1.021 228 V HN -0.174 nan 8.190 nan 0.000 0.426 229 P HA 0.247 nan 4.420 nan 0.000 0.219 229 P C 0.120 177.437 177.300 0.027 0.000 1.154 229 P CA 1.275 64.257 63.100 -0.195 0.000 0.826 229 P CB 0.735 32.265 31.700 -0.283 0.000 0.795 230 A N -0.665 122.128 122.820 -0.045 0.000 2.511 230 A HA 0.655 4.975 4.320 -0.000 0.000 0.293 230 A C -1.349 176.183 177.584 -0.086 0.000 1.098 230 A CA -0.861 51.089 52.037 -0.145 0.000 0.643 230 A CB 0.839 19.587 19.000 -0.421 0.000 1.302 230 A HN 0.149 nan 8.150 nan 0.000 0.446 231 R N -0.336 120.101 120.500 -0.106 0.000 2.686 231 R HA 0.787 5.127 4.340 -0.000 0.000 0.283 231 R C -1.607 174.650 176.300 -0.072 0.000 0.978 231 R CA -0.675 55.384 56.100 -0.069 0.000 0.897 231 R CB 1.511 31.771 30.300 -0.068 0.000 1.192 231 R HN 0.820 nan 8.270 nan 0.000 0.457 232 L N 2.911 124.024 121.223 -0.182 0.000 2.265 232 L HA 0.401 4.741 4.340 -0.000 0.000 0.288 232 L C -1.073 175.594 176.870 -0.338 0.000 1.058 232 L CA -0.419 54.169 54.840 -0.420 0.000 0.809 232 L CB 1.719 43.307 42.059 -0.786 0.000 1.179 232 L HN 0.573 nan 8.230 nan 0.000 0.429 233 V N 6.926 126.653 119.914 -0.312 0.000 2.394 233 V HA 0.436 4.556 4.120 -0.000 0.000 0.282 233 V C 0.014 175.990 176.094 -0.196 0.000 1.031 233 V CA -0.325 61.858 62.300 -0.197 0.000 0.881 233 V CB 1.275 33.024 31.823 -0.123 0.000 0.982 233 V HN 0.593 nan 8.190 nan 0.000 0.451 234 I N 3.907 124.385 120.570 -0.154 0.000 2.530 234 I HA 0.828 4.998 4.170 -0.000 0.000 0.297 234 I C 0.179 176.254 176.117 -0.069 0.000 1.011 234 I CA -0.288 60.936 61.300 -0.126 0.000 1.107 234 I CB 2.036 39.953 38.000 -0.139 0.000 1.285 234 I HN 0.696 nan 8.210 nan 0.000 0.436 235 A N 6.338 129.141 122.820 -0.029 0.000 2.398 235 A HA 0.921 5.241 4.320 -0.000 0.000 0.301 235 A C -1.492 176.112 177.584 0.033 0.000 1.041 235 A CA -0.411 51.620 52.037 -0.011 0.000 0.711 235 A CB 1.025 20.005 19.000 -0.034 0.000 1.240 235 A HN 0.580 nan 8.150 nan 0.000 0.420 236 L N 2.979 124.205 121.223 0.006 0.000 2.385 236 L HA 0.858 5.198 4.340 -0.000 0.000 0.273 236 L C -0.213 176.667 176.870 0.017 0.000 0.990 236 L CA -0.294 54.556 54.840 0.017 0.000 0.821 236 L CB 1.884 43.933 42.059 -0.017 0.000 1.279 236 L HN 0.908 nan 8.230 nan 0.000 0.412 237 L N -1.461 119.787 121.223 0.040 0.000 2.910 237 L HA 0.649 4.989 4.340 -0.000 0.000 0.271 237 L C -1.043 175.855 176.870 0.046 0.000 1.056 237 L CA -0.873 53.983 54.840 0.027 0.000 1.006 237 L CB 1.668 43.729 42.059 0.002 0.000 1.589 237 L HN 0.498 nan 8.230 nan 0.000 0.365 238 D N -0.657 119.766 120.400 0.039 0.000 3.079 238 D HA -0.130 4.510 4.640 -0.000 0.000 0.214 238 D C 0.546 176.875 176.300 0.048 0.000 1.145 238 D CA 1.421 55.450 54.000 0.048 0.000 0.958 238 D CB -1.256 39.584 40.800 0.068 0.000 1.117 238 D HN 1.066 nan 8.370 nan 0.000 0.416 239 G N 0.048 108.872 108.800 0.040 0.000 2.634 239 G HA2 0.361 4.321 3.960 -0.000 0.000 0.255 239 G HA3 0.361 4.321 3.960 -0.000 0.000 0.255 239 G C 1.008 175.928 174.900 0.033 0.000 1.205 239 G CA 0.403 45.528 45.100 0.041 0.000 0.884 239 G HN 0.227 nan 8.290 nan 0.000 0.549 240 S N -2.019 113.700 115.700 0.031 0.000 2.540 240 S HA 0.332 4.802 4.470 -0.000 0.000 0.218 240 S C 0.834 175.444 174.600 0.017 0.000 0.977 240 S CA 0.412 58.625 58.200 0.022 0.000 0.918 240 S CB 0.208 63.420 63.200 0.020 0.000 0.806 240 S HN 0.669 nan 8.310 nan 0.000 0.496 241 S N 0.835 116.545 115.700 0.018 0.000 2.568 241 S HA 0.543 5.013 4.470 -0.000 0.000 0.293 241 S C 0.803 175.410 174.600 0.013 0.000 1.089 241 S CA -0.032 58.176 58.200 0.014 0.000 0.945 241 S CB 1.787 64.996 63.200 0.014 0.000 1.077 241 S HN 0.359 nan 8.310 nan 0.000 0.485 242 S N 1.843 117.548 115.700 0.010 0.000 2.527 242 S HA 0.130 4.600 4.470 -0.000 0.000 0.222 242 S C 0.583 175.188 174.600 0.008 0.000 0.985 242 S CA 0.128 58.333 58.200 0.008 0.000 0.921 242 S CB -0.360 62.843 63.200 0.006 0.000 0.772 242 S HN 0.637 nan 8.310 nan 0.000 0.529 243 T N 3.197 117.757 114.554 0.010 0.000 2.767 243 T HA 0.682 5.032 4.350 -0.000 0.000 0.288 243 T C 0.184 174.892 174.700 0.013 0.000 0.963 243 T CA -0.304 61.802 62.100 0.010 0.000 1.019 243 T CB 1.309 70.183 68.868 0.010 0.000 0.923 243 T HN 0.495 nan 8.240 nan 0.000 0.468 244 A N 3.371 126.199 122.820 0.014 0.000 2.565 244 A HA 0.357 4.677 4.320 -0.000 0.000 0.237 244 A C 0.153 177.750 177.584 0.022 0.000 1.053 244 A CA -0.122 51.926 52.037 0.018 0.000 0.755 244 A CB -0.063 18.946 19.000 0.016 0.000 0.980 244 A HN 0.683 nan 8.150 nan 0.000 0.506 245 V N 2.811 122.742 119.914 0.029 0.000 2.384 245 V HA 0.505 4.625 4.120 -0.000 0.000 0.287 245 V C 0.792 176.913 176.094 0.046 0.000 1.020 245 V CA -0.288 62.033 62.300 0.035 0.000 0.850 245 V CB 1.186 33.032 31.823 0.038 0.000 0.987 245 V HN 1.218 nan 8.190 nan 0.000 0.436 246 A N 3.906 126.752 122.820 0.043 0.000 2.545 246 A HA 0.534 4.854 4.320 -0.000 0.000 0.253 246 A C 1.123 178.752 177.584 0.075 0.000 1.074 246 A CA 0.723 52.790 52.037 0.051 0.000 0.760 246 A CB 0.304 19.326 19.000 0.037 0.000 1.005 246 A HN 1.329 nan 8.150 nan 0.000 0.506 247 A N 2.582 125.468 122.820 0.110 0.000 1.999 247 A HA 0.646 4.966 4.320 -0.000 0.000 0.200 247 A C 1.144 178.841 177.584 0.189 0.000 1.363 247 A CA 1.277 53.416 52.037 0.171 0.000 0.844 247 A CB 0.002 19.129 19.000 0.211 0.000 0.954 247 A HN 2.038 nan 8.150 nan 0.000 0.481 248 G N -1.045 107.857 108.800 0.171 0.000 2.435 248 G HA2 0.541 4.501 3.960 -0.000 0.000 0.296 248 G HA3 0.541 4.501 3.960 -0.000 0.000 0.296 248 G C -1.552 173.327 174.900 -0.035 0.000 1.240 248 G CA -0.809 44.270 45.100 -0.034 0.000 0.872 248 G HN 0.311 nan 8.290 nan 0.000 0.480 249 R N -1.104 119.270 120.500 -0.210 0.000 2.740 249 R HA 0.620 4.960 4.340 -0.000 0.000 0.273 249 R C -1.178 175.005 176.300 -0.195 0.000 0.998 249 R CA -0.823 55.154 56.100 -0.205 0.000 0.900 249 R CB 2.550 32.622 30.300 -0.380 0.000 1.223 249 R HN 0.377 nan 8.270 nan 0.000 0.466 250 I N 2.473 122.943 120.570 -0.167 0.000 2.362 250 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 250 I C -0.954 175.070 176.117 -0.155 0.000 0.994 250 I CA -0.646 60.648 61.300 -0.010 0.000 1.158 250 I CB 0.906 38.958 38.000 0.088 0.000 1.315 250 I HN 0.400 nan 8.210 nan 0.000 0.451 251 Y N 4.604 124.934 120.300 0.051 0.000 2.457 251 Y HA 0.432 4.982 4.550 -0.000 0.000 0.333 251 Y C 0.125 176.017 175.900 -0.013 0.000 1.119 251 Y CA -0.585 57.518 58.100 0.005 0.000 1.143 251 Y CB 1.736 40.161 38.460 -0.059 0.000 1.230 251 Y HN 0.459 nan 8.280 nan 0.000 0.469 252 C N 2.164 121.518 119.300 0.090 0.000 2.319 252 C HA 0.699 5.159 4.460 -0.000 0.000 0.323 252 C C -0.439 174.459 174.990 -0.153 0.000 1.277 252 C CA -0.192 58.752 59.018 -0.123 0.000 1.517 252 C CB -0.686 26.986 27.740 -0.113 0.000 2.206 252 C HN 0.855 nan 8.230 nan 0.000 0.486 253 T N 6.272 120.675 114.554 -0.253 0.000 2.779 253 T HA 0.658 5.008 4.350 -0.000 0.000 0.280 253 T C -1.139 173.389 174.700 -0.286 0.000 0.987 253 T CA -0.029 61.859 62.100 -0.353 0.000 0.966 253 T CB 0.738 69.472 68.868 -0.223 0.000 0.933 253 T HN 0.715 nan 8.240 nan 0.000 0.442 254 Y N -0.767 119.491 120.300 -0.071 0.000 2.588 254 Y HA 0.775 5.325 4.550 -0.000 0.000 0.343 254 Y C -0.617 175.351 175.900 0.113 0.000 1.065 254 Y CA -1.402 56.693 58.100 -0.007 0.000 1.038 254 Y CB 0.984 39.475 38.460 0.052 0.000 1.297 254 Y HN 0.352 nan 8.280 nan 0.000 0.467 255 T N 4.183 118.950 114.554 0.356 0.000 2.864 255 T HA 0.537 4.887 4.350 -0.000 0.000 0.299 255 T C -1.192 173.737 174.700 0.382 0.000 1.011 255 T CA -0.373 61.901 62.100 0.290 0.000 0.975 255 T CB 0.398 69.360 68.868 0.156 0.000 0.962 255 T HN 0.773 nan 8.240 nan 0.000 0.448 256 I N 2.933 123.725 120.570 0.370 0.000 2.569 256 I HA 0.466 4.636 4.170 -0.000 0.000 0.296 256 I C -0.927 175.253 176.117 0.105 0.000 1.028 256 I CA -0.889 60.562 61.300 0.251 0.000 1.082 256 I CB 1.889 39.978 38.000 0.147 0.000 1.264 256 I HN 0.507 nan 8.210 nan 0.000 0.429 257 Q N 7.890 127.738 119.800 0.080 0.000 2.325 257 Q HA 0.515 4.855 4.340 -0.000 0.000 0.262 257 Q C -1.286 174.785 176.000 0.118 0.000 0.968 257 Q CA -0.488 55.376 55.803 0.101 0.000 0.877 257 Q CB 2.246 31.102 28.738 0.198 0.000 1.253 257 Q HN 0.583 nan 8.270 nan 0.000 0.448 258 M N 4.338 123.846 119.600 -0.153 0.000 2.294 258 M HA 0.596 5.076 4.480 -0.000 0.000 0.335 258 M C -0.407 175.700 176.300 -0.322 0.000 1.079 258 M CA -0.671 54.411 55.300 -0.363 0.000 0.982 258 M CB 1.334 33.262 32.600 -1.120 0.000 1.651 258 M HN 0.600 nan 8.290 nan 0.000 0.437 259 I N -1.556 119.023 120.570 0.014 0.000 3.042 259 I HA 0.601 4.771 4.170 -0.000 0.000 0.310 259 I C -0.953 175.335 176.117 0.284 0.000 1.117 259 I CA -0.946 60.415 61.300 0.102 0.000 1.003 259 I CB 2.098 39.941 38.000 -0.260 0.000 1.228 259 I HN 0.803 nan 8.210 nan 0.000 0.443 260 E N 0.972 121.273 120.200 0.168 0.000 2.393 260 E HA -0.126 4.224 4.350 -0.000 0.000 0.169 260 E C -2.355 174.285 176.600 0.067 0.000 1.591 260 E CA -0.153 56.293 56.400 0.076 0.000 0.661 260 E CB -1.317 28.383 29.700 -0.000 0.000 1.097 260 E HN 0.546 nan 8.360 nan 0.000 0.356 261 P HA -0.067 nan 4.420 nan 0.000 0.269 261 P C 0.026 177.179 177.300 -0.245 0.000 1.211 261 P CA 0.366 63.237 63.100 -0.382 0.000 0.781 261 P CB 1.251 32.657 31.700 -0.489 0.000 0.877 262 T N -0.726 113.648 114.554 -0.301 0.000 2.840 262 T HA 0.547 4.897 4.350 -0.000 0.000 0.317 262 T C -1.256 173.312 174.700 -0.220 0.000 1.401 262 T CA -0.595 61.388 62.100 -0.194 0.000 1.028 262 T CB 0.808 69.603 68.868 -0.121 0.000 1.317 262 T HN 0.425 nan 8.240 nan 0.000 0.495 263 A N 2.248 124.973 122.820 -0.158 0.000 2.520 263 A HA 0.448 4.768 4.320 -0.000 0.000 0.245 263 A C 1.695 179.194 177.584 -0.141 0.000 1.072 263 A CA 0.522 52.471 52.037 -0.146 0.000 0.761 263 A CB -0.153 18.787 19.000 -0.100 0.000 1.004 263 A HN 1.448 nan 8.150 nan 0.000 0.499 264 S N 2.922 118.527 115.700 -0.159 0.000 2.400 264 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 264 S C 1.865 176.413 174.600 -0.085 0.000 1.025 264 S CA 1.366 59.476 58.200 -0.149 0.000 0.993 264 S CB -0.621 62.488 63.200 -0.151 0.000 0.808 264 S HN 1.425 nan 8.310 nan 0.000 0.478 265 A N 1.585 124.366 122.820 -0.064 0.000 2.076 265 A HA 0.161 4.481 4.320 -0.000 0.000 0.220 265 A C 2.155 179.728 177.584 -0.019 0.000 1.160 265 A CA 1.267 53.285 52.037 -0.032 0.000 0.653 265 A CB -0.691 18.291 19.000 -0.031 0.000 0.801 265 A HN 0.607 nan 8.150 nan 0.000 0.455 266 L N -0.717 120.487 121.223 -0.031 0.000 2.529 266 L HA 0.090 4.430 4.340 -0.000 0.000 0.223 266 L C 0.638 177.511 176.870 0.005 0.000 1.113 266 L CA -0.259 54.572 54.840 -0.015 0.000 0.861 266 L CB -0.313 41.730 42.059 -0.026 0.000 1.012 266 L HN 0.227 nan 8.230 nan 0.000 0.461 267 N N 1.915 120.615 118.700 -0.000 0.000 2.399 267 N HA 0.083 4.823 4.740 -0.000 0.000 0.259 267 N C -0.752 174.833 175.510 0.124 0.000 1.160 267 N CA 0.244 53.321 53.050 0.045 0.000 0.946 267 N CB 0.320 38.780 38.487 -0.046 0.000 1.156 267 N HN 0.187 nan 8.380 nan 0.000 0.489 268 N N 0.000 118.776 118.700 0.127 0.000 1.763 268 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 268 N CA 0.000 53.119 53.050 0.115 0.000 0.885 268 N CB 0.000 38.526 38.487 0.066 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667