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 1vb2_1_A DATA FIRST_RESID 73 DATA SEQUENCE GITVLTHSEL SAEIGVTDSI VVSSELVMPY TVGTWLRGVA ANWSKYSWLS DATA SEQUENCE VRYTYIPSCP SSTAGSIHMG FQYNMANTVP VSVNQLSNLR GYVSGQVWSG DATA SEQUENCE SAGLCFINGT RCSDTSTAIS TTLDVSKLGK KWYPYKTSAD YATAVGVDVN DATA SEQUENCE IATPLVPARL VIALLDGSSS TAVAAGRIYC TYTIQMIEPT ASA 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 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 73 G C 0.000 174.918 174.900 0.030 0.000 0.946 73 G CA 0.000 45.113 45.100 0.022 0.000 0.502 74 I N 2.010 122.607 120.570 0.046 0.000 2.336 74 I HA 0.362 4.532 4.170 0.001 0.000 0.292 74 I C -0.086 176.068 176.117 0.061 0.000 0.991 74 I CA -0.481 60.851 61.300 0.053 0.000 1.227 74 I CB 1.957 40.029 38.000 0.120 0.000 1.366 74 I HN -0.045 nan 8.210 nan 0.000 0.466 75 T N 5.766 120.325 114.554 0.009 0.000 2.749 75 T HA 0.373 4.724 4.350 0.001 0.000 0.287 75 T C -0.097 174.545 174.700 -0.097 0.000 0.970 75 T CA -0.463 61.620 62.100 -0.028 0.000 0.980 75 T CB 1.348 70.180 68.868 -0.059 0.000 0.924 75 T HN 0.164 nan 8.240 nan 0.000 0.456 76 V N 4.966 124.876 119.914 -0.008 0.000 2.394 76 V HA 0.516 4.636 4.120 0.001 0.000 0.282 76 V C -0.403 175.715 176.094 0.039 0.000 1.031 76 V CA -0.782 61.532 62.300 0.023 0.000 0.881 76 V CB 1.346 33.207 31.823 0.063 0.000 0.982 76 V HN 0.662 nan 8.190 nan 0.000 0.451 77 L N 5.379 126.643 121.223 0.068 0.000 2.381 77 L HA 0.768 5.108 4.340 0.001 0.000 0.274 77 L C -0.213 176.808 176.870 0.251 0.000 0.988 77 L CA 0.378 55.311 54.840 0.156 0.000 0.824 77 L CB 2.229 44.383 42.059 0.157 0.000 1.263 77 L HN 0.658 nan 8.230 nan 0.000 0.410 78 T N 3.994 118.674 114.554 0.210 0.000 2.840 78 T HA 0.640 4.991 4.350 0.001 0.000 0.287 78 T C -1.530 173.239 174.700 0.116 0.000 0.991 78 T CA -0.334 61.860 62.100 0.156 0.000 0.964 78 T CB 0.744 69.658 68.868 0.077 0.000 0.954 78 T HN 0.751 nan 8.240 nan 0.000 0.438 79 H N 1.098 120.015 119.070 -0.254 0.000 3.003 79 H HA 0.619 5.176 4.556 0.001 0.000 0.327 79 H C -1.381 173.461 175.328 -0.809 0.000 1.353 79 H CA -0.700 55.101 56.048 -0.412 0.000 1.142 79 H CB 1.495 31.125 29.762 -0.220 0.000 1.864 79 H HN 0.595 nan 8.280 nan 0.000 0.529 80 S N 2.256 117.204 115.700 -1.253 0.000 2.672 80 S HA 0.634 5.104 4.470 0.001 0.000 0.291 80 S C -1.041 173.088 174.600 -0.785 0.000 1.145 80 S CA -0.796 56.879 58.200 -0.874 0.000 1.013 80 S CB 1.764 64.679 63.200 -0.475 0.000 1.017 80 S HN 0.748 nan 8.310 nan 0.000 0.487 81 E N 2.133 122.124 120.200 -0.348 0.000 2.410 81 E HA 0.649 5.000 4.350 0.001 0.000 0.269 81 E C -0.967 175.708 176.600 0.126 0.000 0.937 81 E CA -1.373 54.993 56.400 -0.057 0.000 0.793 81 E CB 0.866 30.632 29.700 0.111 0.000 1.314 81 E HN 0.472 nan 8.360 nan 0.000 0.447 82 L N 1.341 122.646 121.223 0.137 0.000 2.499 82 L HA 0.081 4.421 4.340 0.001 0.000 0.273 82 L C 0.730 177.573 176.870 -0.045 0.000 1.195 82 L CA 0.824 55.613 54.840 -0.086 0.000 0.882 82 L CB 1.230 43.200 42.059 -0.147 0.000 1.133 82 L HN 0.735 nan 8.230 nan 0.000 0.483 83 S N 3.210 118.857 115.700 -0.089 0.000 2.499 83 S HA 0.661 5.132 4.470 0.001 0.000 0.225 83 S C 0.212 174.815 174.600 0.006 0.000 1.050 83 S CA 0.298 58.520 58.200 0.037 0.000 0.928 83 S CB 0.072 63.376 63.200 0.173 0.000 0.803 83 S HN 1.116 nan 8.310 nan 0.000 0.506 84 A N 0.672 123.453 122.820 -0.065 0.000 2.590 84 A HA 0.546 4.866 4.320 0.001 0.000 0.296 84 A C -1.686 175.856 177.584 -0.070 0.000 1.050 84 A CA -0.743 51.267 52.037 -0.045 0.000 0.697 84 A CB 0.714 19.712 19.000 -0.002 0.000 1.277 84 A HN 0.217 nan 8.150 nan 0.000 0.411 85 E N 0.822 120.996 120.200 -0.043 0.000 2.259 85 E HA 0.480 4.830 4.350 0.001 0.000 0.281 85 E C -0.975 175.637 176.600 0.020 0.000 1.027 85 E CA -0.256 56.129 56.400 -0.025 0.000 0.838 85 E CB 1.576 31.265 29.700 -0.018 0.000 1.066 85 E HN 0.429 nan 8.360 nan 0.000 0.401 86 I N 1.322 121.932 120.570 0.067 0.000 2.460 86 I HA 0.441 4.611 4.170 0.001 0.000 0.298 86 I C 0.491 176.660 176.117 0.088 0.000 0.989 86 I CA -0.204 61.154 61.300 0.097 0.000 1.173 86 I CB 2.006 40.129 38.000 0.204 0.000 1.338 86 I HN 0.471 nan 8.210 nan 0.000 0.456 87 G N 4.397 113.230 108.800 0.056 0.000 2.667 87 G HA2 0.661 4.622 3.960 0.001 0.000 0.298 87 G HA3 0.661 4.622 3.960 0.001 0.000 0.298 87 G C -1.524 173.397 174.900 0.036 0.000 1.377 87 G CA -0.639 44.491 45.100 0.050 0.000 0.964 87 G HN 0.559 nan 8.290 nan 0.000 0.493 88 V N -0.548 119.391 119.914 0.042 0.000 2.628 88 V HA 0.941 5.061 4.120 0.001 0.000 0.306 88 V C 0.245 176.358 176.094 0.031 0.000 1.045 88 V CA -0.409 61.911 62.300 0.033 0.000 0.905 88 V CB 1.025 32.873 31.823 0.041 0.000 0.997 88 V HN 1.121 nan 8.190 nan 0.000 0.436 89 T N -0.313 114.256 114.554 0.025 0.000 2.927 89 T HA 0.506 4.857 4.350 0.001 0.000 0.286 89 T C 0.483 175.196 174.700 0.023 0.000 1.040 89 T CA 0.210 62.323 62.100 0.022 0.000 1.010 89 T CB 1.736 70.614 68.868 0.016 0.000 1.177 89 T HN 0.826 nan 8.240 nan 0.000 0.546 90 D N -0.098 120.314 120.400 0.020 0.000 2.234 90 D HA 0.180 4.820 4.640 0.001 0.000 0.205 90 D C 1.067 177.376 176.300 0.014 0.000 0.962 90 D CA 0.600 54.611 54.000 0.019 0.000 0.855 90 D CB -0.472 40.338 40.800 0.017 0.000 0.951 90 D HN 0.837 nan 8.370 nan 0.000 0.500 91 S N 0.504 116.210 115.700 0.010 0.000 2.541 91 S HA 0.461 4.931 4.470 0.001 0.000 0.283 91 S C 0.074 174.676 174.600 0.002 0.000 1.196 91 S CA -0.959 57.244 58.200 0.004 0.000 1.062 91 S CB 0.399 63.600 63.200 0.002 0.000 1.009 91 S HN 0.315 nan 8.310 nan 0.000 0.502 92 I N 2.795 123.361 120.570 -0.005 0.000 2.752 92 I HA 0.335 4.505 4.170 0.001 0.000 0.287 92 I C -0.279 175.832 176.117 -0.010 0.000 1.188 92 I CA 0.110 61.404 61.300 -0.011 0.000 1.427 92 I CB 0.858 38.840 38.000 -0.031 0.000 1.365 92 I HN 0.401 nan 8.210 nan 0.000 0.585 93 V N 8.381 128.290 119.914 -0.008 0.000 2.462 93 V HA 0.376 4.497 4.120 0.001 0.000 0.288 93 V C -0.887 175.200 176.094 -0.012 0.000 1.020 93 V CA -0.396 61.900 62.300 -0.008 0.000 0.857 93 V CB 1.607 33.429 31.823 -0.002 0.000 1.013 93 V HN 0.478 nan 8.190 nan 0.000 0.431 94 V N 6.974 126.879 119.914 -0.016 0.000 2.432 94 V HA 0.682 4.802 4.120 0.001 0.000 0.275 94 V C 0.536 176.620 176.094 -0.018 0.000 1.043 94 V CA 0.351 62.639 62.300 -0.020 0.000 0.925 94 V CB 1.583 33.391 31.823 -0.025 0.000 0.985 94 V HN 1.092 nan 8.190 nan 0.000 0.466 95 S N 3.189 118.875 115.700 -0.024 0.000 2.566 95 S HA 0.820 5.290 4.470 0.001 0.000 0.298 95 S C -0.522 174.056 174.600 -0.038 0.000 1.083 95 S CA -0.672 57.512 58.200 -0.025 0.000 0.978 95 S CB 2.030 65.214 63.200 -0.027 0.000 1.073 95 S HN 0.718 nan 8.310 nan 0.000 0.491 96 S N 0.159 115.839 115.700 -0.033 0.000 2.599 96 S HA 0.703 5.174 4.470 0.001 0.000 0.294 96 S C -1.537 173.031 174.600 -0.052 0.000 1.094 96 S CA -0.511 57.663 58.200 -0.043 0.000 0.931 96 S CB 1.670 64.857 63.200 -0.021 0.000 1.093 96 S HN 0.884 nan 8.310 nan 0.000 0.488 97 E N 2.363 122.517 120.200 -0.076 0.000 2.321 97 E HA 0.371 4.722 4.350 0.001 0.000 0.281 97 E C -1.246 175.301 176.600 -0.088 0.000 0.910 97 E CA -0.547 55.807 56.400 -0.077 0.000 0.770 97 E CB 1.146 30.791 29.700 -0.092 0.000 1.225 97 E HN 0.677 nan 8.360 nan 0.000 0.417 98 L N 2.563 123.728 121.223 -0.097 0.000 2.467 98 L HA 0.202 4.542 4.340 0.001 0.000 0.270 98 L C 0.186 177.026 176.870 -0.050 0.000 1.205 98 L CA -0.429 54.331 54.840 -0.132 0.000 0.828 98 L CB 0.787 42.702 42.059 -0.240 0.000 1.101 98 L HN 0.417 nan 8.230 nan 0.000 0.479 99 V N 3.470 123.362 119.914 -0.036 0.000 2.169 99 V HA 0.263 4.384 4.120 0.001 0.000 0.271 99 V C 0.321 176.594 176.094 0.298 0.000 1.372 99 V CA 0.050 62.388 62.300 0.062 0.000 1.348 99 V CB -0.360 31.390 31.823 -0.122 0.000 1.379 99 V HN 0.634 nan 8.190 nan 0.000 0.491 100 M N 1.972 121.686 119.600 0.191 0.000 2.705 100 M HA 0.465 4.945 4.480 0.001 0.000 0.311 100 M C -1.786 174.525 176.300 0.018 0.000 1.214 100 M CA -1.865 53.478 55.300 0.073 0.000 0.920 100 M CB 1.955 34.508 32.600 -0.078 0.000 1.687 100 M HN -0.058 nan 8.290 nan 0.000 0.481 101 P HA -0.156 nan 4.420 nan 0.000 0.217 101 P C 1.150 178.352 177.300 -0.163 0.000 1.150 101 P CA 1.175 64.076 63.100 -0.333 0.000 0.832 101 P CB -0.114 31.210 31.700 -0.626 0.000 0.787 102 Y N 0.857 120.915 120.300 -0.403 0.000 2.556 102 Y HA -0.181 4.369 4.550 0.001 0.000 0.290 102 Y C 1.544 177.390 175.900 -0.091 0.000 1.149 102 Y CA 1.889 59.839 58.100 -0.250 0.000 1.329 102 Y CB -0.797 37.432 38.460 -0.384 0.000 0.975 102 Y HN 0.068 nan 8.280 nan 0.000 0.561 103 T N -5.147 109.314 114.554 -0.154 0.000 2.954 103 T HA 0.040 4.390 4.350 0.001 0.000 0.252 103 T C 1.643 176.327 174.700 -0.026 0.000 0.983 103 T CA 0.493 62.503 62.100 -0.150 0.000 0.941 103 T CB -0.864 67.963 68.868 -0.068 0.000 1.141 103 T HN 0.132 nan 8.240 nan 0.000 0.500 104 V N 0.086 120.023 119.914 0.039 0.000 2.867 104 V HA 0.508 4.629 4.120 0.001 0.000 0.260 104 V C 0.928 177.091 176.094 0.116 0.000 1.099 104 V CA 0.948 63.312 62.300 0.105 0.000 1.122 104 V CB -1.156 30.687 31.823 0.033 0.000 0.708 104 V HN 0.891 nan 8.190 nan 0.000 0.490 105 G N -1.138 107.707 108.800 0.074 0.000 2.405 105 G HA2 0.336 4.297 3.960 0.001 0.000 0.303 105 G HA3 0.336 4.297 3.960 0.001 0.000 0.303 105 G C 0.099 175.072 174.900 0.121 0.000 1.644 105 G CA 0.242 45.419 45.100 0.128 0.000 0.899 105 G HN 0.572 nan 8.290 nan 0.000 0.667 106 T N -1.599 113.025 114.554 0.116 0.000 2.649 106 T HA -0.296 4.054 4.350 0.001 0.000 0.268 106 T C 1.832 176.645 174.700 0.189 0.000 1.036 106 T CA 2.387 64.555 62.100 0.114 0.000 1.157 106 T CB -0.342 68.603 68.868 0.128 0.000 0.861 106 T HN 0.690 nan 8.240 nan 0.000 0.445 107 W N 1.538 122.914 121.300 0.127 0.000 2.352 107 W HA 0.091 4.751 4.660 0.001 0.000 0.322 107 W C 2.229 178.845 176.519 0.161 0.000 1.208 107 W CA 0.927 58.367 57.345 0.158 0.000 1.286 107 W CB -0.961 28.637 29.460 0.230 0.000 1.167 107 W HN 0.198 nan 8.180 nan 0.000 0.469 108 L N 1.919 123.351 121.223 0.349 0.000 2.081 108 L HA -0.231 4.109 4.340 0.001 0.000 0.212 108 L C 2.714 179.547 176.870 -0.062 0.000 1.080 108 L CA 2.612 57.474 54.840 0.038 0.000 0.754 108 L CB -1.248 40.777 42.059 -0.056 0.000 0.893 108 L HN 0.186 nan 8.230 nan 0.000 0.433 109 R N -0.778 119.735 120.500 0.022 0.000 2.113 109 R HA -0.195 4.145 4.340 0.001 0.000 0.244 109 R C 2.134 178.524 176.300 0.149 0.000 1.142 109 R CA 1.912 58.083 56.100 0.119 0.000 0.953 109 R CB -0.972 29.349 30.300 0.034 0.000 0.860 109 R HN 0.526 nan 8.270 nan 0.000 0.438 110 G N 0.127 108.917 108.800 -0.018 0.000 2.404 110 G HA2 -0.172 3.788 3.960 0.001 0.000 0.215 110 G HA3 -0.172 3.788 3.960 0.001 0.000 0.215 110 G C 1.465 176.267 174.900 -0.163 0.000 1.174 110 G CA 0.801 45.853 45.100 -0.080 0.000 0.780 110 G HN 0.228 nan 8.290 nan 0.000 0.537 111 V N 1.851 121.554 119.914 -0.352 0.000 2.214 111 V HA -0.163 3.957 4.120 0.001 0.000 0.245 111 V C 3.370 179.478 176.094 0.024 0.000 1.047 111 V CA 2.237 64.370 62.300 -0.279 0.000 0.998 111 V CB -1.180 30.243 31.823 -0.667 0.000 0.633 111 V HN 0.460 nan 8.190 nan 0.000 0.446 112 A N -0.057 122.755 122.820 -0.013 0.000 2.042 112 A HA -0.223 4.097 4.320 0.001 0.000 0.222 112 A C 2.356 179.943 177.584 0.006 0.000 1.167 112 A CA 2.268 54.364 52.037 0.099 0.000 0.649 112 A CB -0.852 18.183 19.000 0.058 0.000 0.809 112 A HN 0.697 nan 8.150 nan 0.000 0.457 113 A N 0.406 123.056 122.820 -0.285 0.000 1.978 113 A HA -0.200 4.120 4.320 0.001 0.000 0.220 113 A C 1.702 178.981 177.584 -0.508 0.000 1.170 113 A CA 1.525 52.977 52.037 -0.976 0.000 0.636 113 A CB -0.615 18.090 19.000 -0.492 0.000 0.810 113 A HN 0.624 nan 8.150 nan 0.000 0.448 114 N N -1.177 117.410 118.700 -0.189 0.000 2.609 114 N HA -0.052 4.688 4.740 0.001 0.000 0.190 114 N C -0.448 174.838 175.510 -0.373 0.000 1.157 114 N CA 0.559 53.429 53.050 -0.301 0.000 0.918 114 N CB 0.023 38.243 38.487 -0.445 0.000 0.978 114 N HN 0.635 nan 8.380 nan 0.000 0.448 115 W N -0.538 120.641 121.300 -0.201 0.000 2.819 115 W HA 0.332 4.993 4.660 0.001 0.000 0.337 115 W C 1.059 177.531 176.519 -0.079 0.000 1.077 115 W CA -0.768 56.513 57.345 -0.107 0.000 1.226 115 W CB 1.155 30.590 29.460 -0.041 0.000 1.419 115 W HN -0.071 nan 8.180 nan 0.000 0.502 116 S N 2.107 117.899 115.700 0.152 0.000 2.414 116 S HA -0.000 4.470 4.470 0.001 0.000 0.227 116 S C 0.742 175.466 174.600 0.208 0.000 1.022 116 S CA 1.136 59.407 58.200 0.119 0.000 0.958 116 S CB 0.229 63.452 63.200 0.039 0.000 0.797 116 S HN 0.386 nan 8.310 nan 0.000 0.493 117 K N -1.164 119.366 120.400 0.217 0.000 2.409 117 K HA 0.665 4.985 4.320 0.001 0.000 0.252 117 K C -1.482 175.321 176.600 0.339 0.000 1.036 117 K CA -0.916 55.505 56.287 0.224 0.000 0.871 117 K CB 2.131 34.674 32.500 0.072 0.000 1.374 117 K HN 0.440 nan 8.250 nan 0.000 0.459 118 Y N -3.040 117.427 120.300 0.277 0.000 2.741 118 Y HA 0.623 5.174 4.550 0.001 0.000 0.339 118 Y C -1.372 174.662 175.900 0.224 0.000 1.226 118 Y CA -1.027 57.198 58.100 0.209 0.000 1.072 118 Y CB 1.584 39.977 38.460 -0.111 0.000 1.331 118 Y HN 0.436 nan 8.280 nan 0.000 0.453 119 S N 0.556 116.308 115.700 0.087 0.000 2.566 119 S HA 0.443 4.913 4.470 0.001 0.000 0.273 119 S C -2.058 172.510 174.600 -0.054 0.000 1.157 119 S CA -0.665 57.396 58.200 -0.233 0.000 0.938 119 S CB 0.537 63.309 63.200 -0.712 0.000 1.087 119 S HN 0.697 nan 8.310 nan 0.000 0.474 120 W N 5.273 126.595 121.300 0.038 0.000 2.253 120 W HA 0.274 4.934 4.660 0.001 0.000 0.322 120 W C 1.192 177.693 176.519 -0.030 0.000 1.342 120 W CA -0.674 56.683 57.345 0.020 0.000 1.218 120 W CB 0.622 30.061 29.460 -0.036 0.000 1.205 120 W HN 0.498 nan 8.180 nan 0.000 0.551 121 L N 2.425 123.829 121.223 0.303 0.000 2.357 121 L HA 0.209 4.549 4.340 0.001 0.000 0.211 121 L C 0.398 177.337 176.870 0.115 0.000 1.075 121 L CA 1.226 56.154 54.840 0.147 0.000 0.830 121 L CB -0.138 41.998 42.059 0.128 0.000 0.996 121 L HN 0.434 nan 8.230 nan 0.000 0.467 122 S N -1.080 114.702 115.700 0.138 0.000 2.583 122 S HA 0.492 4.962 4.470 0.001 0.000 0.294 122 S C -1.514 173.045 174.600 -0.068 0.000 1.121 122 S CA -0.448 57.764 58.200 0.019 0.000 0.910 122 S CB 1.329 64.528 63.200 -0.001 0.000 1.102 122 S HN -0.205 nan 8.310 nan 0.000 0.451 123 V N 5.354 125.136 119.914 -0.220 0.000 2.524 123 V HA 0.656 4.777 4.120 0.001 0.000 0.297 123 V C -0.192 175.760 176.094 -0.237 0.000 1.035 123 V CA -0.692 61.361 62.300 -0.413 0.000 0.867 123 V CB 1.637 32.943 31.823 -0.863 0.000 1.004 123 V HN 0.845 nan 8.190 nan 0.000 0.426 124 R N 3.980 124.321 120.500 -0.265 0.000 2.513 124 R HA 0.601 4.941 4.340 0.001 0.000 0.301 124 R C -2.018 174.154 176.300 -0.213 0.000 0.968 124 R CA -0.565 55.442 56.100 -0.154 0.000 0.872 124 R CB 1.569 31.730 30.300 -0.231 0.000 1.177 124 R HN 0.586 nan 8.270 nan 0.000 0.444 125 Y N 2.013 122.321 120.300 0.014 0.000 2.328 125 Y HA 0.354 4.905 4.550 0.001 0.000 0.337 125 Y C -0.063 175.862 175.900 0.043 0.000 1.008 125 Y CA -0.189 57.929 58.100 0.029 0.000 1.129 125 Y CB 2.555 41.023 38.460 0.013 0.000 1.185 125 Y HN 0.499 nan 8.280 nan 0.000 0.476 126 T N 3.492 118.188 114.554 0.236 0.000 2.848 126 T HA 0.222 4.572 4.350 0.001 0.000 0.285 126 T C -1.630 173.247 174.700 0.295 0.000 0.995 126 T CA -0.731 61.517 62.100 0.247 0.000 0.970 126 T CB 0.718 69.737 68.868 0.251 0.000 0.976 126 T HN 0.411 nan 8.240 nan 0.000 0.441 127 Y N 4.280 124.651 120.300 0.117 0.000 2.323 127 Y HA 0.645 5.195 4.550 0.001 0.000 0.331 127 Y C -0.984 174.974 175.900 0.097 0.000 1.092 127 Y CA -1.376 56.782 58.100 0.095 0.000 1.150 127 Y CB 0.602 39.068 38.460 0.010 0.000 1.200 127 Y HN 0.420 nan 8.280 nan 0.000 0.472 128 I N 8.839 129.061 120.570 -0.580 0.000 2.439 128 I HA 0.287 4.457 4.170 0.001 0.000 0.285 128 I C -2.488 173.199 176.117 -0.715 0.000 1.021 128 I CA -2.509 58.523 61.300 -0.446 0.000 1.091 128 I CB 1.715 39.662 38.000 -0.088 0.000 1.242 128 I HN 0.518 nan 8.210 nan 0.000 0.439 129 P HA 0.137 nan 4.420 nan 0.000 0.271 129 P C 0.188 177.428 177.300 -0.100 0.000 1.233 129 P CA 0.022 62.969 63.100 -0.255 0.000 0.789 129 P CB 1.123 32.837 31.700 0.023 0.000 0.951 130 S N -1.788 113.909 115.700 -0.006 0.000 2.904 130 S HA 0.148 4.619 4.470 0.001 0.000 0.260 130 S C 0.750 175.377 174.600 0.045 0.000 1.000 130 S CA -0.424 57.784 58.200 0.013 0.000 1.274 130 S CB -1.319 61.884 63.200 0.005 0.000 1.196 130 S HN 0.680 nan 8.310 nan 0.000 0.678 131 C N 0.692 120.045 119.300 0.088 0.000 2.651 131 C HA 0.955 5.415 4.460 0.001 0.000 0.416 131 C C -2.766 172.266 174.990 0.070 0.000 1.818 131 C CA -1.791 57.281 59.018 0.090 0.000 1.790 131 C CB -0.233 27.590 27.740 0.139 0.000 2.048 131 C HN 0.287 nan 8.230 nan 0.000 0.470 132 P HA 0.508 nan 4.420 nan 0.000 0.285 132 P C 0.516 177.630 177.300 -0.311 0.000 1.280 132 P CA -0.061 62.981 63.100 -0.097 0.000 0.862 132 P CB 1.029 32.664 31.700 -0.109 0.000 1.153 133 S N 0.206 115.599 115.700 -0.511 0.000 2.442 133 S HA -0.131 4.339 4.470 0.001 0.000 0.236 133 S C 2.003 175.939 174.600 -1.107 0.000 1.007 133 S CA 2.094 59.580 58.200 -1.191 0.000 0.965 133 S CB -1.445 61.298 63.200 -0.760 0.000 0.773 133 S HN 0.578 nan 8.310 nan 0.000 0.504 134 S N 0.445 115.822 115.700 -0.539 0.000 2.470 134 S HA 0.274 4.744 4.470 0.001 0.000 0.225 134 S C 1.188 175.669 174.600 -0.198 0.000 1.006 134 S CA 0.722 58.735 58.200 -0.312 0.000 0.934 134 S CB -0.398 62.694 63.200 -0.180 0.000 0.778 134 S HN 0.364 nan 8.310 nan 0.000 0.517 135 T N 3.274 117.727 114.554 -0.167 0.000 2.817 135 T HA 0.486 4.836 4.350 0.001 0.000 0.295 135 T C 0.343 175.141 174.700 0.162 0.000 0.958 135 T CA 0.183 62.302 62.100 0.032 0.000 1.157 135 T CB 0.858 69.799 68.868 0.122 0.000 0.898 135 T HN 0.479 nan 8.240 nan 0.000 0.536 136 A N 3.076 125.968 122.820 0.120 0.000 2.327 136 A HA 0.807 5.127 4.320 0.001 0.000 0.283 136 A C 0.760 178.427 177.584 0.137 0.000 1.127 136 A CA 0.041 52.163 52.037 0.143 0.000 0.810 136 A CB 0.263 19.314 19.000 0.086 0.000 1.066 136 A HN 1.312 nan 8.150 nan 0.000 0.492 137 G N 0.020 108.899 108.800 0.131 0.000 2.312 137 G HA2 0.552 4.512 3.960 0.001 0.000 0.347 137 G HA3 0.552 4.512 3.960 0.001 0.000 0.347 137 G C -0.701 174.210 174.900 0.018 0.000 1.564 137 G CA -0.082 45.063 45.100 0.076 0.000 0.981 137 G HN 2.045 nan 8.290 nan 0.000 0.678 138 S N 0.058 115.743 115.700 -0.024 0.000 2.570 138 S HA 0.855 5.325 4.470 0.001 0.000 0.286 138 S C -0.608 173.874 174.600 -0.197 0.000 1.099 138 S CA -0.735 57.378 58.200 -0.145 0.000 0.913 138 S CB 2.241 65.383 63.200 -0.097 0.000 1.085 138 S HN 1.726 nan 8.310 nan 0.000 0.480 139 I N 1.883 122.197 120.570 -0.428 0.000 2.646 139 I HA 0.601 4.771 4.170 0.001 0.000 0.299 139 I C -1.266 174.508 176.117 -0.571 0.000 1.036 139 I CA -0.648 60.403 61.300 -0.415 0.000 1.074 139 I CB 1.519 39.124 38.000 -0.658 0.000 1.258 139 I HN 0.833 nan 8.210 nan 0.000 0.430 140 H N 7.890 126.861 119.070 -0.165 0.000 2.806 140 H HA 0.622 5.178 4.556 0.001 0.000 0.367 140 H C -1.127 174.151 175.328 -0.084 0.000 1.136 140 H CA -0.802 55.193 56.048 -0.089 0.000 1.178 140 H CB 2.160 31.998 29.762 0.127 0.000 1.718 140 H HN 0.573 nan 8.280 nan 0.000 0.540 141 M N 0.653 120.254 119.600 0.002 0.000 2.534 141 M HA 0.713 5.193 4.480 0.001 0.000 0.280 141 M C -1.071 175.181 176.300 -0.080 0.000 1.217 141 M CA -0.933 54.326 55.300 -0.068 0.000 0.893 141 M CB 3.059 35.547 32.600 -0.187 0.000 1.730 141 M HN 0.710 nan 8.290 nan 0.000 0.483 142 G N 0.984 109.692 108.800 -0.154 0.000 2.559 142 G HA2 0.728 4.689 3.960 0.001 0.000 0.291 142 G HA3 0.728 4.689 3.960 0.001 0.000 0.291 142 G C -2.356 172.400 174.900 -0.239 0.000 1.424 142 G CA -0.844 44.139 45.100 -0.195 0.000 0.786 142 G HN 0.681 nan 8.290 nan 0.000 0.485 143 F N 0.068 120.028 119.950 0.017 0.000 2.458 143 F HA 0.575 5.103 4.527 0.001 0.000 0.330 143 F C 0.603 176.368 175.800 -0.058 0.000 1.082 143 F CA -0.742 57.204 58.000 -0.091 0.000 0.995 143 F CB 2.244 41.152 39.000 -0.155 0.000 1.170 143 F HN 0.065 nan 8.300 nan 0.000 0.478 144 Q N 1.778 121.609 119.800 0.052 0.000 2.333 144 Q HA 0.240 4.581 4.340 0.001 0.000 0.267 144 Q C -0.806 175.108 176.000 -0.144 0.000 1.012 144 Q CA -0.541 55.289 55.803 0.045 0.000 0.824 144 Q CB 2.125 30.886 28.738 0.038 0.000 1.290 144 Q HN 0.746 nan 8.270 nan 0.000 0.449 145 Y N 0.245 120.582 120.300 0.061 0.000 2.500 145 Y HA 0.046 4.597 4.550 0.001 0.000 0.284 145 Y C 1.036 176.969 175.900 0.054 0.000 1.118 145 Y CA 0.032 58.158 58.100 0.043 0.000 1.241 145 Y CB 0.528 39.012 38.460 0.039 0.000 1.171 145 Y HN 0.466 nan 8.280 nan 0.000 0.540 146 N N 1.016 119.833 118.700 0.196 0.000 2.663 146 N HA 0.040 4.781 4.740 0.001 0.000 0.250 146 N C 0.752 176.323 175.510 0.102 0.000 1.129 146 N CA 0.077 53.207 53.050 0.133 0.000 0.995 146 N CB 0.383 38.935 38.487 0.108 0.000 1.324 146 N HN 0.113 nan 8.380 nan 0.000 0.512 147 M N 2.333 121.994 119.600 0.102 0.000 2.514 147 M HA -0.121 4.359 4.480 0.001 0.000 0.259 147 M C 1.594 177.953 176.300 0.099 0.000 1.073 147 M CA 0.926 56.287 55.300 0.103 0.000 1.049 147 M CB -0.335 32.354 32.600 0.148 0.000 1.392 147 M HN 0.628 nan 8.290 nan 0.000 0.466 148 A N -0.532 122.338 122.820 0.084 0.000 1.872 148 A HA -0.060 4.261 4.320 0.001 0.000 0.214 148 A C 0.979 178.595 177.584 0.053 0.000 1.187 148 A CA 0.889 52.964 52.037 0.064 0.000 0.614 148 A CB -0.846 18.187 19.000 0.055 0.000 0.826 148 A HN 0.564 nan 8.150 nan 0.000 0.442 149 N N 0.398 119.129 118.700 0.053 0.000 2.395 149 N HA 0.384 5.125 4.740 0.001 0.000 0.246 149 N C 0.337 175.869 175.510 0.036 0.000 1.246 149 N CA 0.932 54.007 53.050 0.041 0.000 0.879 149 N CB 0.007 38.519 38.487 0.043 0.000 1.098 149 N HN 0.494 nan 8.380 nan 0.000 0.444 150 T N 0.397 114.966 114.554 0.025 0.000 2.940 150 T HA 0.192 4.542 4.350 0.001 0.000 0.309 150 T C 0.449 175.159 174.700 0.017 0.000 1.056 150 T CA -0.368 61.744 62.100 0.020 0.000 1.137 150 T CB 0.127 69.002 68.868 0.012 0.000 0.976 150 T HN 0.250 nan 8.240 nan 0.000 0.547 151 V N 6.242 126.165 119.914 0.015 0.000 2.655 151 V HA 0.149 4.270 4.120 0.001 0.000 0.300 151 V C -1.607 174.484 176.094 -0.006 0.000 1.044 151 V CA -0.952 61.353 62.300 0.008 0.000 1.095 151 V CB 0.731 32.558 31.823 0.007 0.000 0.952 151 V HN 0.849 nan 8.190 nan 0.000 0.485 152 P HA -0.002 nan 4.420 nan 0.000 0.269 152 P C 0.316 177.594 177.300 -0.035 0.000 1.205 152 P CA 0.285 63.365 63.100 -0.032 0.000 0.780 152 P CB 0.327 32.000 31.700 -0.046 0.000 0.858 153 V N -1.547 118.340 119.914 -0.045 0.000 3.411 153 V HA 0.148 4.269 4.120 0.001 0.000 0.287 153 V C 0.448 176.506 176.094 -0.060 0.000 1.543 153 V CA 0.308 62.582 62.300 -0.043 0.000 1.028 153 V CB 0.015 31.819 31.823 -0.032 0.000 0.840 153 V HN 0.654 nan 8.190 nan 0.000 0.435 154 S N -1.131 114.520 115.700 -0.081 0.000 2.595 154 S HA 0.603 5.073 4.470 0.001 0.000 0.281 154 S C 0.511 175.014 174.600 -0.160 0.000 1.117 154 S CA -0.093 58.043 58.200 -0.106 0.000 0.873 154 S CB 2.281 65.427 63.200 -0.091 0.000 1.108 154 S HN -0.148 nan 8.310 nan 0.000 0.477 155 V N 2.113 121.900 119.914 -0.212 0.000 2.407 155 V HA -0.185 3.935 4.120 0.001 0.000 0.248 155 V C 2.638 178.565 176.094 -0.277 0.000 1.055 155 V CA 2.379 64.485 62.300 -0.324 0.000 1.049 155 V CB -1.529 30.047 31.823 -0.412 0.000 0.662 155 V HN 1.014 nan 8.190 nan 0.000 0.455 156 N N -0.141 118.443 118.700 -0.193 0.000 2.018 156 N HA -0.283 4.458 4.740 0.001 0.000 0.196 156 N C 2.005 177.396 175.510 -0.198 0.000 1.043 156 N CA 1.935 54.883 53.050 -0.171 0.000 0.856 156 N CB -0.054 38.368 38.487 -0.109 0.000 1.042 156 N HN 0.602 nan 8.380 nan 0.000 0.423 157 Q N 0.114 119.819 119.800 -0.158 0.000 2.002 157 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 157 Q C 2.216 178.101 176.000 -0.193 0.000 0.988 157 Q CA 1.156 56.877 55.803 -0.138 0.000 0.843 157 Q CB -0.317 28.365 28.738 -0.093 0.000 0.908 157 Q HN 0.355 nan 8.270 nan 0.000 0.420 158 L N 1.470 122.563 121.223 -0.215 0.000 2.051 158 L HA -0.234 4.106 4.340 0.001 0.000 0.214 158 L C 2.388 178.928 176.870 -0.551 0.000 1.076 158 L CA 2.470 57.164 54.840 -0.244 0.000 0.758 158 L CB -1.126 40.834 42.059 -0.166 0.000 0.890 158 L HN 0.326 nan 8.230 nan 0.000 0.433 159 S N -1.515 113.672 115.700 -0.855 0.000 2.500 159 S HA -0.150 4.321 4.470 0.001 0.000 0.239 159 S C 1.697 175.947 174.600 -0.584 0.000 0.989 159 S CA 1.112 58.489 58.200 -1.372 0.000 0.951 159 S CB -0.694 62.044 63.200 -0.771 0.000 0.759 159 S HN 0.613 nan 8.310 nan 0.000 0.523 160 N N 0.817 119.327 118.700 -0.316 0.000 2.424 160 N HA 0.242 4.983 4.740 0.001 0.000 0.178 160 N C 0.500 175.980 175.510 -0.050 0.000 1.060 160 N CA 0.104 53.074 53.050 -0.133 0.000 0.901 160 N CB -0.135 38.296 38.487 -0.093 0.000 0.979 160 N HN 0.468 nan 8.380 nan 0.000 0.451 161 L N 1.340 122.539 121.223 -0.041 0.000 2.473 161 L HA 0.084 4.424 4.340 0.001 0.000 0.265 161 L C 1.116 178.063 176.870 0.128 0.000 1.243 161 L CA -0.042 54.839 54.840 0.070 0.000 0.822 161 L CB 0.369 42.480 42.059 0.086 0.000 1.101 161 L HN -0.090 nan 8.230 nan 0.000 0.507 162 R N 0.650 121.268 120.500 0.197 0.000 2.340 162 R HA 0.202 4.543 4.340 0.001 0.000 0.300 162 R C 0.729 177.151 176.300 0.203 0.000 1.069 162 R CA 0.599 56.819 56.100 0.201 0.000 0.984 162 R CB 0.722 31.171 30.300 0.249 0.000 1.003 162 R HN 0.936 nan 8.270 nan 0.000 0.459 163 G N 2.475 111.359 108.800 0.140 0.000 2.160 163 G HA2 -0.330 3.631 3.960 0.001 0.000 0.251 163 G HA3 -0.330 3.631 3.960 0.001 0.000 0.251 163 G C -0.091 174.819 174.900 0.018 0.000 1.008 163 G CA 0.435 45.577 45.100 0.070 0.000 0.724 163 G HN 0.713 nan 8.290 nan 0.000 0.514 164 Y N 0.644 120.919 120.300 -0.042 0.000 2.578 164 Y HA 0.397 4.948 4.550 0.001 0.000 0.339 164 Y C 0.554 176.421 175.900 -0.055 0.000 1.231 164 Y CA 0.040 58.105 58.100 -0.057 0.000 1.461 164 Y CB 0.904 39.353 38.460 -0.018 0.000 1.323 164 Y HN 0.949 nan 8.280 nan 0.000 0.590 165 V N 2.427 121.835 119.914 -0.844 0.000 2.932 165 V HA 0.734 4.855 4.120 0.001 0.000 0.307 165 V C -0.932 174.598 176.094 -0.940 0.000 1.147 165 V CA -0.447 61.401 62.300 -0.753 0.000 0.951 165 V CB 1.273 32.880 31.823 -0.360 0.000 1.031 165 V HN 0.924 nan 8.190 nan 0.000 0.426 166 S N 1.947 117.206 115.700 -0.736 0.000 2.549 166 S HA 1.014 5.485 4.470 0.001 0.000 0.280 166 S C -0.266 174.056 174.600 -0.463 0.000 1.109 166 S CA 0.343 58.150 58.200 -0.655 0.000 0.905 166 S CB 1.691 64.632 63.200 -0.432 0.000 1.081 166 S HN 2.413 nan 8.310 nan 0.000 0.477 167 G N 1.953 110.455 108.800 -0.498 0.000 2.576 167 G HA2 0.442 4.402 3.960 0.001 0.000 0.290 167 G HA3 0.442 4.402 3.960 0.001 0.000 0.290 167 G C -1.958 172.702 174.900 -0.400 0.000 1.442 167 G CA -0.804 44.068 45.100 -0.379 0.000 0.792 167 G HN 0.755 nan 8.290 nan 0.000 0.491 168 Q N 0.082 119.624 119.800 -0.430 0.000 2.332 168 Q HA 0.256 4.596 4.340 0.001 0.000 0.263 168 Q C 1.189 176.949 176.000 -0.400 0.000 0.979 168 Q CA -0.599 54.915 55.803 -0.483 0.000 0.885 168 Q CB 2.472 30.677 28.738 -0.888 0.000 1.218 168 Q HN 0.270 nan 8.270 nan 0.000 0.405 169 V N 3.288 123.087 119.914 -0.192 0.000 2.636 169 V HA -0.197 3.923 4.120 0.001 0.000 0.258 169 V C 1.105 177.345 176.094 0.244 0.000 1.092 169 V CA 1.755 64.058 62.300 0.005 0.000 1.110 169 V CB -0.435 31.441 31.823 0.087 0.000 0.685 169 V HN 0.925 nan 8.190 nan 0.000 0.481 170 W N -2.241 119.125 121.300 0.111 0.000 3.239 170 W HA 0.468 5.129 4.660 0.001 0.000 0.348 170 W C 0.650 177.214 176.519 0.074 0.000 1.183 170 W CA 0.016 57.416 57.345 0.092 0.000 1.819 170 W CB -0.581 28.905 29.460 0.043 0.000 1.091 170 W HN 0.202 nan 8.180 nan 0.000 0.629 171 S N 0.095 115.641 115.700 -0.256 0.000 2.745 171 S HA 0.650 5.121 4.470 0.001 0.000 0.292 171 S C 1.123 175.703 174.600 -0.033 0.000 1.127 171 S CA 0.664 58.710 58.200 -0.257 0.000 1.007 171 S CB 1.017 63.913 63.200 -0.506 0.000 1.165 171 S HN 0.644 nan 8.310 nan 0.000 0.544 172 G N 0.389 109.155 108.800 -0.056 0.000 2.179 172 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 172 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 172 G C 0.950 175.816 174.900 -0.058 0.000 0.990 172 G CA 0.680 45.772 45.100 -0.012 0.000 0.646 172 G HN 0.725 nan 8.290 nan 0.000 0.517 173 S N 0.770 116.436 115.700 -0.056 0.000 2.380 173 S HA -0.102 4.368 4.470 0.001 0.000 0.229 173 S C 2.726 177.259 174.600 -0.111 0.000 1.043 173 S CA 2.273 60.431 58.200 -0.070 0.000 1.038 173 S CB -0.510 62.672 63.200 -0.029 0.000 0.872 173 S HN 1.670 nan 8.310 nan 0.000 0.456 174 A N 1.390 124.139 122.820 -0.118 0.000 2.076 174 A HA 0.104 4.424 4.320 0.001 0.000 0.220 174 A C 2.236 179.652 177.584 -0.279 0.000 1.160 174 A CA 1.468 53.403 52.037 -0.171 0.000 0.653 174 A CB -1.210 17.700 19.000 -0.149 0.000 0.801 174 A HN 0.552 nan 8.150 nan 0.000 0.455 175 G N -0.382 108.269 108.800 -0.249 0.000 2.509 175 G HA2 -0.065 3.896 3.960 0.001 0.000 0.218 175 G HA3 -0.065 3.896 3.960 0.001 0.000 0.218 175 G C 1.308 175.984 174.900 -0.374 0.000 1.124 175 G CA 0.883 45.770 45.100 -0.355 0.000 0.776 175 G HN 0.466 nan 8.290 nan 0.000 0.547 176 L N 1.994 123.055 121.223 -0.270 0.000 2.064 176 L HA -0.248 4.093 4.340 0.001 0.000 0.216 176 L C 2.917 179.641 176.870 -0.243 0.000 1.077 176 L CA 2.156 56.850 54.840 -0.243 0.000 0.766 176 L CB -1.023 40.912 42.059 -0.206 0.000 0.890 176 L HN 0.485 nan 8.230 nan 0.000 0.435 177 C N -2.161 116.955 119.300 -0.307 0.000 2.434 177 C HA -0.143 4.318 4.460 0.001 0.000 0.298 177 C C 2.410 177.332 174.990 -0.113 0.000 1.495 177 C CA 0.228 59.103 59.018 -0.238 0.000 1.756 177 C CB -2.428 25.151 27.740 -0.269 0.000 1.647 177 C HN 0.546 nan 8.230 nan 0.000 0.579 178 F N 0.545 120.428 119.950 -0.112 0.000 2.317 178 F HA 0.207 4.735 4.527 0.001 0.000 0.293 178 F C 2.512 178.221 175.800 -0.151 0.000 1.085 178 F CA 0.552 58.486 58.000 -0.111 0.000 1.390 178 F CB -0.048 38.899 39.000 -0.090 0.000 1.077 178 F HN 0.129 nan 8.300 nan 0.000 0.517 179 I N 0.040 120.602 120.570 -0.012 0.000 2.277 179 I HA -0.249 3.921 4.170 0.001 0.000 0.243 179 I C 2.119 178.139 176.117 -0.162 0.000 1.094 179 I CA 0.935 62.138 61.300 -0.162 0.000 1.393 179 I CB -0.575 37.214 38.000 -0.353 0.000 1.078 179 I HN 0.094 nan 8.210 nan 0.000 0.417 180 N N 1.652 120.261 118.700 -0.151 0.000 2.096 180 N HA -0.194 4.546 4.740 0.001 0.000 0.195 180 N C 1.123 176.581 175.510 -0.088 0.000 1.017 180 N CA 1.935 54.910 53.050 -0.126 0.000 0.870 180 N CB -0.292 38.123 38.487 -0.120 0.000 1.024 180 N HN 0.454 nan 8.380 nan 0.000 0.434 181 G N -0.788 107.979 108.800 -0.055 0.000 2.341 181 G HA2 -0.203 3.757 3.960 0.001 0.000 0.278 181 G HA3 -0.203 3.757 3.960 0.001 0.000 0.278 181 G C 0.115 175.001 174.900 -0.023 0.000 1.111 181 G CA 0.855 45.935 45.100 -0.034 0.000 0.982 181 G HN 0.822 nan 8.290 nan 0.000 0.502 182 T N -4.173 110.372 114.554 -0.014 0.000 2.565 182 T HA 0.898 5.248 4.350 0.001 0.000 0.266 182 T C 0.417 175.116 174.700 -0.001 0.000 0.905 182 T CA 0.561 62.651 62.100 -0.017 0.000 1.122 182 T CB 0.913 69.759 68.868 -0.037 0.000 1.437 182 T HN 1.617 nan 8.240 nan 0.000 0.506 183 R N -0.514 119.978 120.500 -0.012 0.000 2.265 183 R HA 0.647 4.987 4.340 0.001 0.000 0.314 183 R C 0.098 176.384 176.300 -0.024 0.000 1.053 183 R CA -0.787 55.309 56.100 -0.006 0.000 0.931 183 R CB -1.162 29.132 30.300 -0.010 0.000 1.024 183 R HN 0.891 nan 8.270 nan 0.000 0.457 184 C N 2.273 121.568 119.300 -0.008 0.000 2.330 184 C HA 0.752 5.212 4.460 0.001 0.000 0.344 184 C C 1.918 176.882 174.990 -0.044 0.000 1.273 184 C CA 0.257 59.243 59.018 -0.052 0.000 1.879 184 C CB 0.651 28.380 27.740 -0.019 0.000 2.376 184 C HN 1.106 nan 8.230 nan 0.000 0.534 185 S N 1.649 117.306 115.700 -0.071 0.000 2.566 185 S HA 0.173 4.644 4.470 0.001 0.000 0.166 185 S C 0.578 175.147 174.600 -0.053 0.000 0.811 185 S CA 0.557 58.726 58.200 -0.051 0.000 0.940 185 S CB -0.266 62.902 63.200 -0.053 0.000 0.768 185 S HN 0.765 nan 8.310 nan 0.000 0.534 186 D N 2.276 122.636 120.400 -0.067 0.000 2.468 186 D HA 0.316 4.956 4.640 0.001 0.000 0.218 186 D C 0.076 176.321 176.300 -0.093 0.000 1.155 186 D CA -0.108 53.855 54.000 -0.062 0.000 0.924 186 D CB 0.286 41.054 40.800 -0.053 0.000 1.029 186 D HN 0.272 nan 8.370 nan 0.000 0.515 187 T N -0.233 114.269 114.554 -0.087 0.000 3.258 187 T HA 0.186 4.536 4.350 0.001 0.000 0.259 187 T C 1.166 175.833 174.700 -0.056 0.000 0.963 187 T CA -0.531 61.495 62.100 -0.122 0.000 0.919 187 T CB 0.136 68.920 68.868 -0.139 0.000 1.110 187 T HN 0.036 nan 8.240 nan 0.000 0.550 188 S N 1.023 116.691 115.700 -0.052 0.000 2.478 188 S HA 0.001 4.471 4.470 0.001 0.000 0.222 188 S C 2.067 176.634 174.600 -0.056 0.000 1.008 188 S CA 0.518 58.695 58.200 -0.039 0.000 0.928 188 S CB -0.107 63.073 63.200 -0.034 0.000 0.781 188 S HN 0.651 nan 8.310 nan 0.000 0.518 189 T N 2.340 116.851 114.554 -0.072 0.000 2.978 189 T HA 0.245 4.596 4.350 0.001 0.000 0.262 189 T C 0.974 175.623 174.700 -0.085 0.000 1.063 189 T CA 0.526 62.575 62.100 -0.086 0.000 1.140 189 T CB -0.240 68.577 68.868 -0.085 0.000 0.886 189 T HN 0.423 nan 8.240 nan 0.000 0.470 190 A N 2.362 125.134 122.820 -0.079 0.000 2.591 190 A HA 0.121 4.442 4.320 0.001 0.000 0.244 190 A C 0.436 178.021 177.584 0.002 0.000 1.031 190 A CA 0.327 52.336 52.037 -0.048 0.000 0.767 190 A CB -0.332 18.633 19.000 -0.058 0.000 0.942 190 A HN 0.416 nan 8.150 nan 0.000 0.514 191 I N 2.378 122.968 120.570 0.034 0.000 2.517 191 I HA 0.359 4.529 4.170 0.001 0.000 0.289 191 I C 0.955 177.124 176.117 0.087 0.000 1.149 191 I CA 0.647 61.961 61.300 0.023 0.000 1.189 191 I CB -1.079 36.957 38.000 0.060 0.000 1.641 191 I HN 0.722 nan 8.210 nan 0.000 0.560 192 S N 1.926 117.692 115.700 0.110 0.000 2.568 192 S HA 0.807 5.277 4.470 0.001 0.000 0.293 192 S C -0.016 174.590 174.600 0.010 0.000 1.089 192 S CA -0.599 57.676 58.200 0.125 0.000 0.945 192 S CB 2.392 65.772 63.200 0.301 0.000 1.077 192 S HN 0.240 nan 8.310 nan 0.000 0.485 193 T N 0.313 114.844 114.554 -0.039 0.000 2.916 193 T HA 0.692 5.043 4.350 0.001 0.000 0.298 193 T C -0.674 174.033 174.700 0.011 0.000 1.031 193 T CA -0.253 61.790 62.100 -0.095 0.000 0.993 193 T CB 1.453 70.147 68.868 -0.291 0.000 1.045 193 T HN 0.757 nan 8.240 nan 0.000 0.454 194 T N 3.582 118.191 114.554 0.091 0.000 2.940 194 T HA 0.659 5.009 4.350 0.001 0.000 0.288 194 T C -0.509 174.473 174.700 0.470 0.000 1.033 194 T CA -0.691 61.522 62.100 0.189 0.000 1.033 194 T CB 0.945 69.817 68.868 0.006 0.000 1.079 194 T HN 0.582 nan 8.240 nan 0.000 0.496 195 L N 3.545 124.932 121.223 0.274 0.000 2.397 195 L HA 0.415 4.755 4.340 0.001 0.000 0.271 195 L C 1.493 178.427 176.870 0.107 0.000 1.148 195 L CA 1.371 56.208 54.840 -0.006 0.000 0.825 195 L CB 0.337 42.145 42.059 -0.419 0.000 1.117 195 L HN 1.005 nan 8.230 nan 0.000 0.456 196 D N 2.607 123.160 120.400 0.255 0.000 2.218 196 D HA -0.033 4.608 4.640 0.001 0.000 0.204 196 D C 1.782 178.142 176.300 0.101 0.000 0.976 196 D CA 1.559 55.671 54.000 0.186 0.000 0.853 196 D CB -0.236 nan 40.800 nan 0.000 0.939 196 D HN 0.637 nan 8.370 nan 0.000 0.481 197 V N 0.617 120.601 119.914 0.117 0.000 0.498 197 V HA -0.451 3.670 4.120 0.001 0.000 0.091 197 V C 2.686 178.816 176.094 0.061 0.000 2.374 197 V CA 3.256 65.602 62.300 0.078 0.000 3.628 197 V CB -1.907 29.945 31.823 0.047 0.000 0.925 197 V HN 0.840 nan 8.190 nan 0.000 0.962 198 S N -0.764 114.953 115.700 0.030 0.000 2.453 198 S HA -0.101 4.369 4.470 0.001 0.000 0.231 198 S C 1.221 175.821 174.600 -0.001 0.000 1.005 198 S CA 1.456 59.660 58.200 0.006 0.000 0.949 198 S CB -0.227 62.967 63.200 -0.009 0.000 0.774 198 S HN 0.700 nan 8.310 nan 0.000 0.510 199 K N 1.144 121.533 120.400 -0.019 0.000 2.520 199 K HA 0.437 4.758 4.320 0.001 0.000 0.205 199 K C -0.206 176.434 176.600 0.067 0.000 1.035 199 K CA -0.091 56.158 56.287 -0.062 0.000 1.188 199 K CB -0.154 32.170 32.500 -0.293 0.000 0.894 199 K HN 0.417 nan 8.250 nan 0.000 0.497 200 L N -0.638 120.664 121.223 0.133 0.000 2.395 200 L HA 0.204 4.544 4.340 0.001 0.000 0.269 200 L C 1.816 178.794 176.870 0.180 0.000 1.133 200 L CA -0.370 54.598 54.840 0.214 0.000 0.812 200 L CB 1.039 43.226 42.059 0.212 0.000 1.125 200 L HN 0.304 nan 8.230 nan 0.000 0.452 201 G N 2.753 111.694 108.800 0.235 0.000 2.628 201 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 201 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 201 G C 0.587 175.507 174.900 0.032 0.000 1.240 201 G CA 0.886 46.063 45.100 0.129 0.000 0.792 201 G HN 0.718 nan 8.290 nan 0.000 0.593 202 K N -1.603 118.769 120.400 -0.048 0.000 2.208 202 K HA 0.731 5.052 4.320 0.001 0.000 0.240 202 K C 0.831 177.367 176.600 -0.107 0.000 1.088 202 K CA -0.834 55.361 56.287 -0.154 0.000 0.902 202 K CB 1.333 33.647 32.500 -0.310 0.000 1.355 202 K HN 0.002 nan 8.250 nan 0.000 0.526 203 K N 0.098 120.372 120.400 -0.209 0.000 2.161 203 K HA 0.148 4.469 4.320 0.001 0.000 0.205 203 K C -0.571 175.726 176.600 -0.505 0.000 1.035 203 K CA 0.557 56.617 56.287 -0.379 0.000 0.970 203 K CB 0.036 32.203 32.500 -0.554 0.000 0.866 203 K HN 0.519 nan 8.250 nan 0.000 0.461 204 W N 1.218 122.444 121.300 -0.123 0.000 2.316 204 W HA 0.337 4.997 4.660 0.001 0.000 0.308 204 W C -0.816 175.512 176.519 -0.319 0.000 1.106 204 W CA -0.781 56.461 57.345 -0.172 0.000 1.262 204 W CB 0.479 29.863 29.460 -0.126 0.000 1.233 204 W HN -0.063 nan 8.180 nan 0.000 0.447 205 Y N 4.477 124.578 120.300 -0.333 0.000 2.387 205 Y HA 0.415 4.965 4.550 0.001 0.000 0.330 205 Y C -1.678 174.019 175.900 -0.339 0.000 1.133 205 Y CA -2.910 54.939 58.100 -0.418 0.000 1.152 205 Y CB 1.017 39.066 38.460 -0.685 0.000 1.215 205 Y HN 0.133 nan 8.280 nan 0.000 0.466 206 P HA 0.045 nan 4.420 nan 0.000 0.282 206 P C -1.257 176.281 177.300 0.397 0.000 1.249 206 P CA -0.326 62.893 63.100 0.198 0.000 0.806 206 P CB 0.958 32.741 31.700 0.137 0.000 0.984 207 Y N 3.723 124.203 120.300 0.300 0.000 2.465 207 Y HA 0.199 4.750 4.550 0.001 0.000 0.331 207 Y C 0.055 176.035 175.900 0.132 0.000 1.102 207 Y CA 0.761 59.011 58.100 0.250 0.000 1.358 207 Y CB 0.394 38.946 38.460 0.153 0.000 1.213 207 Y HN 0.177 nan 8.280 nan 0.000 0.525 208 K N 3.895 124.217 120.400 -0.129 0.000 2.482 208 K HA 0.426 4.746 4.320 0.001 0.000 0.257 208 K C -0.756 175.665 176.600 -0.298 0.000 0.969 208 K CA -0.863 55.387 56.287 -0.061 0.000 0.842 208 K CB 1.995 34.540 32.500 0.074 0.000 1.359 208 K HN 0.576 nan 8.250 nan 0.000 0.441 209 T N 0.372 114.759 114.554 -0.278 0.000 2.927 209 T HA 0.162 4.513 4.350 0.001 0.000 0.281 209 T C 1.467 176.085 174.700 -0.137 0.000 0.998 209 T CA -0.391 61.342 62.100 -0.612 0.000 1.019 209 T CB 1.226 69.759 68.868 -0.559 0.000 1.061 209 T HN 0.423 nan 8.240 nan 0.000 0.518 210 S N 1.387 117.130 115.700 0.070 0.000 2.359 210 S HA -0.167 4.303 4.470 0.001 0.000 0.224 210 S C 2.457 177.154 174.600 0.161 0.000 1.035 210 S CA 1.313 59.649 58.200 0.225 0.000 1.018 210 S CB -0.616 62.767 63.200 0.306 0.000 0.876 210 S HN 0.793 nan 8.310 nan 0.000 0.448 211 A N 2.198 125.071 122.820 0.089 0.000 1.873 211 A HA -0.227 4.093 4.320 0.001 0.000 0.218 211 A C 1.830 179.446 177.584 0.052 0.000 1.193 211 A CA 2.094 54.168 52.037 0.062 0.000 0.629 211 A CB -1.012 nan 19.000 nan 0.000 0.826 211 A HN 0.409 nan 8.150 nan 0.000 0.447 212 D N -1.819 118.597 120.400 0.027 0.000 2.104 212 D HA -0.182 4.458 4.640 0.001 0.000 0.194 212 D C 1.725 178.075 176.300 0.082 0.000 0.994 212 D CA 1.802 55.825 54.000 0.039 0.000 0.830 212 D CB -0.522 40.293 40.800 0.025 0.000 0.959 212 D HN 0.644 nan 8.370 nan 0.000 0.452 213 Y N 1.289 121.591 120.300 0.004 0.000 2.163 213 Y HA -0.103 4.447 4.550 0.001 0.000 0.288 213 Y C 2.297 178.214 175.900 0.027 0.000 1.136 213 Y CA 1.717 59.832 58.100 0.025 0.000 1.147 213 Y CB -0.453 38.030 38.460 0.039 0.000 0.987 213 Y HN -0.047 nan 8.280 nan 0.000 0.509 214 A N -0.777 122.138 122.820 0.158 0.000 2.032 214 A HA -0.219 4.101 4.320 0.001 0.000 0.221 214 A C 2.164 179.722 177.584 -0.043 0.000 1.165 214 A CA 2.359 54.431 52.037 0.057 0.000 0.645 214 A CB -1.239 nan 19.000 nan 0.000 0.807 214 A HN 0.549 nan 8.150 nan 0.000 0.453 215 T N -0.416 114.117 114.554 -0.036 0.000 2.852 215 T HA 0.163 4.514 4.350 0.001 0.000 0.256 215 T C 2.262 176.913 174.700 -0.081 0.000 1.038 215 T CA 1.165 63.240 62.100 -0.042 0.000 1.141 215 T CB -0.325 68.533 68.868 -0.016 0.000 0.869 215 T HN 0.572 nan 8.240 nan 0.000 0.439 216 A N 1.132 123.882 122.820 -0.116 0.000 1.969 216 A HA 0.198 4.518 4.320 0.001 0.000 0.218 216 A C 2.561 180.028 177.584 -0.196 0.000 1.169 216 A CA 1.564 53.521 52.037 -0.133 0.000 0.635 216 A CB -1.186 17.743 19.000 -0.119 0.000 0.810 216 A HN 0.457 nan 8.150 nan 0.000 0.445 217 V N -0.717 119.003 119.914 -0.323 0.000 2.515 217 V HA 0.074 4.195 4.120 0.001 0.000 0.250 217 V C 2.164 178.169 176.094 -0.149 0.000 1.058 217 V CA 2.121 64.233 62.300 -0.312 0.000 1.064 217 V CB -1.286 30.271 31.823 -0.445 0.000 0.675 217 V HN 0.502 nan 8.190 nan 0.000 0.461 218 G N -1.077 107.656 108.800 -0.112 0.000 3.340 218 G HA2 0.321 4.281 3.960 0.001 0.000 0.240 218 G HA3 0.321 4.281 3.960 0.001 0.000 0.240 218 G C 0.652 175.523 174.900 -0.048 0.000 1.327 218 G CA 1.126 46.189 45.100 -0.061 0.000 1.170 218 G HN 0.442 nan 8.290 nan 0.000 0.520 219 V N -0.817 119.063 119.914 -0.057 0.000 4.771 219 V HA 0.385 4.506 4.120 0.001 0.000 0.148 219 V C 0.671 176.743 176.094 -0.036 0.000 1.138 219 V CA 0.907 63.183 62.300 -0.041 0.000 1.282 219 V CB -0.099 31.700 31.823 -0.041 0.000 1.742 219 V HN 0.276 nan 8.190 nan 0.000 0.563 220 D N -0.265 120.110 120.400 -0.042 0.000 2.440 220 D HA 0.674 5.315 4.640 0.001 0.000 0.239 220 D C 0.666 176.941 176.300 -0.041 0.000 1.084 220 D CA 0.357 54.338 54.000 -0.031 0.000 0.843 220 D CB 1.358 nan 40.800 nan 0.000 1.097 220 D HN 0.574 nan 8.370 nan 0.000 0.531 221 V N 1.055 120.951 119.914 -0.032 0.000 2.944 221 V HA -0.198 3.922 4.120 0.001 0.000 0.265 221 V C 1.680 177.767 176.094 -0.012 0.000 1.125 221 V CA 2.516 64.798 62.300 -0.030 0.000 1.145 221 V CB -0.839 30.980 31.823 -0.007 0.000 0.725 221 V HN 0.633 nan 8.190 nan 0.000 0.510 222 N N -0.586 118.110 118.700 -0.007 0.000 2.388 222 N HA 0.167 4.908 4.740 0.001 0.000 0.176 222 N C 1.545 177.059 175.510 0.007 0.000 1.062 222 N CA 0.589 53.645 53.050 0.010 0.000 0.895 222 N CB 0.103 38.597 38.487 0.011 0.000 1.018 222 N HN 0.651 nan 8.380 nan 0.000 0.456 223 I N 0.525 121.086 120.570 -0.015 0.000 2.394 223 I HA -0.136 4.035 4.170 0.001 0.000 0.251 223 I C 2.127 178.236 176.117 -0.014 0.000 1.136 223 I CA 0.838 62.128 61.300 -0.017 0.000 1.425 223 I CB -0.150 37.831 38.000 -0.033 0.000 1.079 223 I HN 0.180 nan 8.210 nan 0.000 0.425 224 A N 0.270 123.057 122.820 -0.054 0.000 1.975 224 A HA -0.046 4.275 4.320 0.001 0.000 0.215 224 A C 2.481 180.146 177.584 0.136 0.000 1.170 224 A CA 1.583 53.579 52.037 -0.069 0.000 0.656 224 A CB -1.310 17.419 19.000 -0.452 0.000 0.821 224 A HN 0.433 nan 8.150 nan 0.000 0.449 225 T N 0.290 114.904 114.554 0.100 0.000 2.755 225 T HA -0.167 4.183 4.350 0.001 0.000 0.266 225 T C 0.122 174.927 174.700 0.174 0.000 1.041 225 T CA 2.011 64.197 62.100 0.142 0.000 1.147 225 T CB -1.176 nan 68.868 nan 0.000 0.847 225 T HN 0.490 nan 8.240 nan 0.000 0.478 226 P HA 0.398 nan 4.420 nan 0.000 0.290 226 P C 0.845 178.258 177.300 0.189 0.000 1.519 226 P CA -0.153 63.035 63.100 0.147 0.000 1.189 226 P CB 0.328 32.054 31.700 0.042 0.000 1.569 227 L N -0.707 120.681 121.223 0.276 0.000 2.354 227 L HA 0.187 4.528 4.340 0.001 0.000 0.212 227 L C 1.177 178.295 176.870 0.413 0.000 1.091 227 L CA 0.483 55.510 54.840 0.311 0.000 0.828 227 L CB 0.303 42.558 42.059 0.326 0.000 0.973 227 L HN -0.108 nan 8.230 nan 0.000 0.461 228 V N 0.043 120.167 119.914 0.350 0.000 2.680 228 V HA 0.357 4.477 4.120 0.001 0.000 0.309 228 V C -1.701 174.443 176.094 0.083 0.000 1.052 228 V CA -1.704 60.690 62.300 0.157 0.000 0.908 228 V CB 2.126 33.913 31.823 -0.060 0.000 1.001 228 V HN -0.164 nan 8.190 nan 0.000 0.431 229 P HA 0.123 nan 4.420 nan 0.000 0.215 229 P C 0.255 177.465 177.300 -0.149 0.000 1.157 229 P CA 1.782 64.645 63.100 -0.395 0.000 0.863 229 P CB 0.447 31.763 31.700 -0.640 0.000 0.787 230 A N -1.028 121.664 122.820 -0.214 0.000 2.586 230 A HA 0.625 4.946 4.320 0.001 0.000 0.290 230 A C -1.089 176.344 177.584 -0.252 0.000 1.086 230 A CA -0.900 50.944 52.037 -0.321 0.000 0.665 230 A CB 1.006 19.579 19.000 -0.712 0.000 1.279 230 A HN 0.163 nan 8.150 nan 0.000 0.423 231 R N -0.176 120.201 120.500 -0.204 0.000 2.778 231 R HA 0.840 5.180 4.340 0.001 0.000 0.277 231 R C -1.357 174.941 176.300 -0.004 0.000 0.977 231 R CA -0.686 55.350 56.100 -0.106 0.000 0.950 231 R CB 1.458 31.720 30.300 -0.063 0.000 1.165 231 R HN 0.776 nan 8.270 nan 0.000 0.474 232 L N 2.428 123.646 121.223 -0.009 0.000 2.296 232 L HA 0.460 4.800 4.340 0.001 0.000 0.286 232 L C -1.213 175.600 176.870 -0.096 0.000 1.023 232 L CA -0.572 54.269 54.840 0.003 0.000 0.812 232 L CB 1.916 43.801 42.059 -0.289 0.000 1.223 232 L HN 0.565 nan 8.230 nan 0.000 0.421 233 V N 6.682 126.547 119.914 -0.082 0.000 2.472 233 V HA 0.534 4.654 4.120 0.001 0.000 0.290 233 V C 0.050 176.092 176.094 -0.088 0.000 1.037 233 V CA -0.389 61.870 62.300 -0.068 0.000 0.908 233 V CB 1.656 33.462 31.823 -0.028 0.000 0.985 233 V HN 0.655 nan 8.190 nan 0.000 0.454 234 I N 3.347 123.875 120.570 -0.069 0.000 2.533 234 I HA 0.767 4.938 4.170 0.001 0.000 0.290 234 I C -0.215 175.890 176.117 -0.021 0.000 1.056 234 I CA -0.600 60.665 61.300 -0.057 0.000 1.057 234 I CB 2.124 40.072 38.000 -0.086 0.000 1.240 234 I HN 0.680 nan 8.210 nan 0.000 0.423 235 A N 6.660 129.493 122.820 0.022 0.000 2.356 235 A HA 0.885 5.205 4.320 0.001 0.000 0.310 235 A C -1.538 176.091 177.584 0.075 0.000 1.075 235 A CA -0.390 51.664 52.037 0.028 0.000 0.746 235 A CB 1.294 20.289 19.000 -0.008 0.000 1.221 235 A HN 0.512 nan 8.150 nan 0.000 0.443 236 L N 3.320 124.564 121.223 0.035 0.000 2.372 236 L HA 0.726 5.066 4.340 0.001 0.000 0.274 236 L C -0.153 176.739 176.870 0.037 0.000 0.988 236 L CA 0.033 54.894 54.840 0.035 0.000 0.833 236 L CB 1.312 43.367 42.059 -0.008 0.000 1.236 236 L HN 0.844 nan 8.230 nan 0.000 0.410 237 L N -1.158 120.103 121.223 0.063 0.000 2.309 237 L HA 0.754 5.095 4.340 0.001 0.000 0.240 237 L C -0.637 176.267 176.870 0.055 0.000 1.136 237 L CA -0.972 53.895 54.840 0.044 0.000 0.985 237 L CB 1.388 43.462 42.059 0.025 0.000 1.572 237 L HN 0.360 nan 8.230 nan 0.000 0.426 238 D N -0.380 120.048 120.400 0.047 0.000 3.012 238 D HA -0.137 4.504 4.640 0.001 0.000 0.222 238 D C 0.553 176.884 176.300 0.052 0.000 1.167 238 D CA 1.249 55.280 54.000 0.051 0.000 0.854 238 D CB -1.327 39.513 40.800 0.066 0.000 1.107 238 D HN 1.013 nan 8.370 nan 0.000 0.421 239 G N -0.157 108.670 108.800 0.044 0.000 2.653 239 G HA2 0.351 4.311 3.960 0.001 0.000 0.265 239 G HA3 0.351 4.311 3.960 0.001 0.000 0.265 239 G C 1.070 175.995 174.900 0.041 0.000 1.237 239 G CA 0.481 45.608 45.100 0.045 0.000 0.946 239 G HN 0.210 nan 8.290 nan 0.000 0.522 240 S N -1.818 113.905 115.700 0.039 0.000 2.514 240 S HA 0.467 4.937 4.470 0.001 0.000 0.223 240 S C 1.273 175.887 174.600 0.023 0.000 1.046 240 S CA 0.643 58.861 58.200 0.031 0.000 0.914 240 S CB 0.019 63.237 63.200 0.031 0.000 0.807 240 S HN 1.123 nan 8.310 nan 0.000 0.497 241 S N 0.561 116.275 115.700 0.024 0.000 2.537 241 S HA 0.818 5.289 4.470 0.001 0.000 0.301 241 S C 0.845 175.455 174.600 0.018 0.000 1.092 241 S CA -0.230 57.981 58.200 0.019 0.000 1.048 241 S CB 0.996 nan 63.200 nan 0.000 1.053 241 S HN 0.366 nan 8.310 nan 0.000 0.501 242 S N 0.691 116.400 115.700 0.014 0.000 2.522 242 S HA 0.313 4.784 4.470 0.001 0.000 0.227 242 S C 0.888 175.496 174.600 0.013 0.000 0.986 242 S CA 1.048 59.256 58.200 0.013 0.000 0.929 242 S CB -0.174 63.032 63.200 0.010 0.000 0.769 242 S HN 0.640 nan 8.310 nan 0.000 0.529 243 T N 2.683 117.245 114.554 0.014 0.000 2.758 243 T HA 0.641 4.991 4.350 0.001 0.000 0.285 243 T C 0.306 175.017 174.700 0.018 0.000 0.981 243 T CA -0.238 61.870 62.100 0.014 0.000 0.965 243 T CB 1.281 70.157 68.868 0.013 0.000 0.927 243 T HN 0.550 nan 8.240 nan 0.000 0.448 244 A N 3.414 126.245 122.820 0.018 0.000 2.622 244 A HA 0.267 4.587 4.320 0.001 0.000 0.235 244 A C 0.218 177.818 177.584 0.026 0.000 1.013 244 A CA 0.090 52.140 52.037 0.022 0.000 0.765 244 A CB -0.233 18.779 19.000 0.020 0.000 0.921 244 A HN 0.725 nan 8.150 nan 0.000 0.506 245 V N 2.108 122.042 119.914 0.034 0.000 2.588 245 V HA 0.576 4.696 4.120 0.001 0.000 0.304 245 V C 0.651 176.775 176.094 0.051 0.000 1.042 245 V CA -0.410 61.913 62.300 0.039 0.000 0.877 245 V CB 1.353 33.201 31.823 0.042 0.000 0.996 245 V HN 1.438 nan 8.190 nan 0.000 0.425 246 A N 3.242 126.090 122.820 0.047 0.000 2.513 246 A HA 0.514 4.835 4.320 0.001 0.000 0.274 246 A C 1.235 178.869 177.584 0.083 0.000 1.115 246 A CA 0.688 52.759 52.037 0.056 0.000 0.792 246 A CB 0.021 19.046 19.000 0.041 0.000 1.053 246 A HN 1.416 nan 8.150 nan 0.000 0.515 247 A N 2.719 125.611 122.820 0.120 0.000 1.942 247 A HA 0.601 4.922 4.320 0.001 0.000 0.209 247 A C 1.270 178.987 177.584 0.220 0.000 1.214 247 A CA 1.443 53.593 52.037 0.188 0.000 0.686 247 A CB -0.090 19.039 19.000 0.214 0.000 0.871 247 A HN 2.071 nan 8.150 nan 0.000 0.460 248 G N -0.891 108.024 108.800 0.193 0.000 2.392 248 G HA2 0.485 4.445 3.960 0.001 0.000 0.260 248 G HA3 0.485 4.445 3.960 0.001 0.000 0.260 248 G C -1.412 173.502 174.900 0.024 0.000 1.226 248 G CA -0.228 44.874 45.100 0.003 0.000 0.913 248 G HN 0.882 nan 8.290 nan 0.000 0.483 249 R N -1.020 119.397 120.500 -0.138 0.000 2.663 249 R HA 0.676 5.017 4.340 0.001 0.000 0.267 249 R C -1.541 174.703 176.300 -0.093 0.000 1.038 249 R CA -0.958 55.083 56.100 -0.098 0.000 0.886 249 R CB 1.188 31.335 30.300 -0.255 0.000 1.249 249 R HN 0.500 nan 8.270 nan 0.000 0.463 250 I N 1.727 122.265 120.570 -0.052 0.000 2.437 250 I HA 0.386 4.556 4.170 0.001 0.000 0.298 250 I C -0.962 175.100 176.117 -0.092 0.000 0.984 250 I CA -1.054 60.294 61.300 0.080 0.000 1.214 250 I CB 1.192 39.296 38.000 0.174 0.000 1.365 250 I HN 0.490 nan 8.210 nan 0.000 0.469 251 Y N 4.224 124.569 120.300 0.076 0.000 2.361 251 Y HA 0.331 4.882 4.550 0.001 0.000 0.337 251 Y C -0.042 175.830 175.900 -0.047 0.000 0.965 251 Y CA -0.605 57.499 58.100 0.007 0.000 1.091 251 Y CB 1.753 40.186 38.460 -0.045 0.000 1.182 251 Y HN 0.492 nan 8.280 nan 0.000 0.450 252 C N 2.848 122.162 119.300 0.024 0.000 2.435 252 C HA 0.656 5.116 4.460 0.001 0.000 0.375 252 C C 0.088 174.941 174.990 -0.228 0.000 1.281 252 C CA -0.007 58.861 59.018 -0.249 0.000 1.963 252 C CB -0.717 26.831 27.740 -0.321 0.000 2.490 252 C HN 0.882 nan 8.230 nan 0.000 0.557 253 T N 6.473 120.848 114.554 -0.299 0.000 3.060 253 T HA 0.375 4.725 4.350 0.001 0.000 0.367 253 T C -0.839 173.676 174.700 -0.307 0.000 1.229 253 T CA -0.107 61.781 62.100 -0.354 0.000 1.104 253 T CB -0.196 68.531 68.868 -0.234 0.000 1.083 253 T HN 0.686 nan 8.240 nan 0.000 0.524 254 Y N -0.369 119.847 120.300 -0.140 0.000 2.496 254 Y HA 0.851 5.402 4.550 0.001 0.000 0.331 254 Y C -0.085 175.865 175.900 0.083 0.000 1.140 254 Y CA -1.403 56.656 58.100 -0.068 0.000 1.166 254 Y CB 0.967 39.419 38.460 -0.013 0.000 1.249 254 Y HN 0.200 nan 8.280 nan 0.000 0.479 255 T N 4.287 119.067 114.554 0.376 0.000 2.985 255 T HA 0.422 4.772 4.350 0.001 0.000 0.315 255 T C -1.062 173.878 174.700 0.400 0.000 1.001 255 T CA -0.406 61.877 62.100 0.304 0.000 1.016 255 T CB 0.283 69.244 68.868 0.155 0.000 0.993 255 T HN 0.789 nan 8.240 nan 0.000 0.454 256 I N 2.224 123.025 120.570 0.386 0.000 2.750 256 I HA 0.524 4.694 4.170 0.001 0.000 0.308 256 I C -0.780 175.405 176.117 0.114 0.000 1.016 256 I CA -0.894 60.556 61.300 0.250 0.000 1.098 256 I CB 1.985 40.032 38.000 0.079 0.000 1.279 256 I HN 0.443 nan 8.210 nan 0.000 0.454 257 Q N 6.556 126.419 119.800 0.105 0.000 2.331 257 Q HA 0.556 4.897 4.340 0.001 0.000 0.267 257 Q C -1.498 174.597 176.000 0.159 0.000 1.006 257 Q CA -0.629 55.267 55.803 0.154 0.000 0.818 257 Q CB 2.274 31.181 28.738 0.282 0.000 1.276 257 Q HN 0.561 nan 8.270 nan 0.000 0.450 258 M N 4.500 124.029 119.600 -0.118 0.000 2.393 258 M HA 0.615 5.095 4.480 0.001 0.000 0.316 258 M C -0.548 175.609 176.300 -0.239 0.000 1.087 258 M CA -0.778 54.324 55.300 -0.330 0.000 0.937 258 M CB 1.757 33.661 32.600 -1.159 0.000 1.668 258 M HN 0.558 nan 8.290 nan 0.000 0.438 259 I N -1.628 118.929 120.570 -0.022 0.000 2.934 259 I HA 0.562 4.733 4.170 0.001 0.000 0.306 259 I C -0.405 175.815 176.117 0.173 0.000 1.110 259 I CA -0.824 60.475 61.300 -0.002 0.000 1.019 259 I CB 2.168 39.867 38.000 -0.501 0.000 1.227 259 I HN 0.880 nan 8.210 nan 0.000 0.434 260 E N 2.785 123.032 120.200 0.079 0.000 2.811 260 E HA -0.121 4.229 4.350 0.001 0.000 0.150 260 E C -2.356 174.228 176.600 -0.028 0.000 1.823 260 E CA -0.272 56.128 56.400 -0.001 0.000 0.661 260 E CB -0.353 29.314 29.700 -0.054 0.000 1.086 260 E HN 0.560 nan 8.360 nan 0.000 0.354 261 P HA 0.212 nan 4.420 nan 0.000 0.272 261 P C 0.042 177.172 177.300 -0.283 0.000 1.223 261 P CA 0.595 63.422 63.100 -0.456 0.000 0.784 261 P CB 1.432 32.742 31.700 -0.651 0.000 0.923 262 T N -0.705 113.671 114.554 -0.298 0.000 2.612 262 T HA 0.635 4.985 4.350 0.001 0.000 0.296 262 T C -0.985 173.586 174.700 -0.215 0.000 1.148 262 T CA -0.621 61.357 62.100 -0.203 0.000 1.077 262 T CB 0.352 69.135 68.868 -0.141 0.000 1.591 262 T HN 0.354 nan 8.240 nan 0.000 0.479 263 A N 1.172 123.896 122.820 -0.160 0.000 2.354 263 A HA 0.714 5.035 4.320 0.001 0.000 0.281 263 A C 1.680 179.174 177.584 -0.151 0.000 1.174 263 A CA 0.793 52.743 52.037 -0.145 0.000 0.828 263 A CB -0.925 18.013 19.000 -0.103 0.000 1.099 263 A HN 2.026 nan 8.150 nan 0.000 0.516 264 S N 1.941 117.546 115.700 -0.159 0.000 2.350 264 S HA 0.208 4.679 4.470 0.001 0.000 0.496 264 S C 1.043 175.569 174.600 -0.124 0.000 1.000 264 S CA 2.687 60.795 58.200 -0.152 0.000 2.956 264 S CB -0.475 nan 63.200 nan 0.000 2.036 264 S HN 2.618 nan 8.310 nan 0.000 0.438 265 A N 0.000 122.775 122.820 -0.074 0.000 2.254 265 A HA 0.000 4.321 4.320 0.001 0.000 0.244 265 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 265 A CB 0.000 19.000 19.000 0.001 0.000 0.831 265 A HN 0.000 nan 8.150 nan 0.000 0.486