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 2wlp_1_B DATA FIRST_RESID 73 DATA SEQUENCE GITVLTHSEL SAEIGVTDSI VVSSELVMPY TVGTWLRGVA ANWSKYSWLS DATA SEQUENCE VRYTYIPSCP SSTXGSIHMG FQYDMADTVP VSVNQLSNLR GYVSGQVKSG DATA SEQUENCE SAGLCFINGT RCSDTSTAIS TTLDVSKLGK KWYPYKTSAD YATAVGVDVN DATA SEQUENCE IATPLVPARL VIALLDGSSS TAVAAGRIYC TYTIQMIEPT AS 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 3.927 3.960 -0.054 0.000 0.244 73 G C 0.000 174.956 174.900 0.093 0.000 0.946 73 G CA 0.000 45.138 45.100 0.063 0.000 0.502 74 I N 1.807 122.431 120.570 0.091 0.000 2.331 74 I HA 0.369 4.507 4.170 -0.054 0.000 0.292 74 I C -0.046 176.120 176.117 0.083 0.000 0.998 74 I CA -0.342 61.019 61.300 0.101 0.000 1.267 74 I CB 1.687 39.768 38.000 0.135 0.000 1.386 74 I HN -0.103 nan 8.210 nan 0.000 0.476 75 T N 6.051 120.617 114.554 0.021 0.000 2.767 75 T HA 0.431 4.748 4.350 -0.054 0.000 0.284 75 T C -0.027 174.611 174.700 -0.103 0.000 0.973 75 T CA -0.408 61.670 62.100 -0.038 0.000 0.996 75 T CB 1.488 70.284 68.868 -0.120 0.000 0.927 75 T HN 0.216 nan 8.240 nan 0.000 0.456 76 V N 5.399 125.298 119.914 -0.025 0.000 2.532 76 V HA 0.678 4.765 4.120 -0.054 0.000 0.295 76 V C -0.120 175.982 176.094 0.013 0.000 1.041 76 V CA -0.864 61.433 62.300 -0.004 0.000 0.926 76 V CB 1.589 33.435 31.823 0.038 0.000 0.992 76 V HN 0.762 nan 8.190 nan 0.000 0.457 77 L N 3.508 124.760 121.223 0.048 0.000 2.472 77 L HA 0.840 5.148 4.340 -0.054 0.000 0.260 77 L C -1.024 175.976 176.870 0.217 0.000 0.963 77 L CA -0.021 54.895 54.840 0.127 0.000 0.829 77 L CB 2.767 44.901 42.059 0.125 0.000 1.348 77 L HN 0.712 nan 8.230 nan 0.000 0.408 78 T N 1.590 116.263 114.554 0.198 0.000 2.886 78 T HA 0.716 5.033 4.350 -0.054 0.000 0.292 78 T C -1.427 173.332 174.700 0.099 0.000 1.012 78 T CA -0.517 61.665 62.100 0.137 0.000 0.982 78 T CB 1.464 70.368 68.868 0.061 0.000 1.018 78 T HN 0.832 nan 8.240 nan 0.000 0.451 79 H N 0.009 118.879 119.070 -0.334 0.000 2.935 79 H HA 0.636 5.159 4.556 -0.054 0.000 0.297 79 H C -1.634 173.230 175.328 -0.773 0.000 1.423 79 H CA -0.373 55.407 56.048 -0.447 0.000 1.161 79 H CB 1.284 30.895 29.762 -0.251 0.000 1.841 79 H HN 0.596 nan 8.280 nan 0.000 0.506 80 S N 0.603 115.556 115.700 -1.244 0.000 2.570 80 S HA 0.625 5.063 4.470 -0.054 0.000 0.286 80 S C -1.374 172.803 174.600 -0.704 0.000 1.099 80 S CA -0.731 56.992 58.200 -0.795 0.000 0.913 80 S CB 1.835 64.767 63.200 -0.446 0.000 1.085 80 S HN 0.511 nan 8.310 nan 0.000 0.480 81 E N 1.035 121.106 120.200 -0.214 0.000 2.352 81 E HA 0.256 4.574 4.350 -0.054 0.000 0.280 81 E C -1.573 174.996 176.600 -0.051 0.000 0.930 81 E CA -0.806 55.566 56.400 -0.046 0.000 0.765 81 E CB 1.840 31.605 29.700 0.108 0.000 1.219 81 E HN 0.465 nan 8.360 nan 0.000 0.434 82 L N 2.291 123.429 121.223 -0.142 0.000 2.534 82 L HA 0.109 4.416 4.340 -0.054 0.000 0.271 82 L C 0.476 177.158 176.870 -0.313 0.000 1.178 82 L CA 1.108 55.592 54.840 -0.595 0.000 0.907 82 L CB 1.019 42.846 42.059 -0.387 0.000 1.164 82 L HN 0.492 nan 8.230 nan 0.000 0.482 83 S N 3.235 118.737 115.700 -0.330 0.000 2.539 83 S HA 0.666 5.103 4.470 -0.054 0.000 0.226 83 S C 0.257 174.817 174.600 -0.067 0.000 1.054 83 S CA 0.255 58.397 58.200 -0.096 0.000 0.910 83 S CB 0.129 63.344 63.200 0.024 0.000 0.818 83 S HN 1.070 nan 8.310 nan 0.000 0.490 84 A N 0.809 123.550 122.820 -0.132 0.000 2.589 84 A HA 0.681 4.969 4.320 -0.054 0.000 0.296 84 A C -1.524 176.004 177.584 -0.094 0.000 1.062 84 A CA -0.729 51.264 52.037 -0.072 0.000 0.686 84 A CB 0.999 19.993 19.000 -0.010 0.000 1.282 84 A HN 0.212 nan 8.150 nan 0.000 0.404 85 E N 0.815 120.985 120.200 -0.049 0.000 2.250 85 E HA 0.648 4.965 4.350 -0.054 0.000 0.269 85 E C -0.746 175.863 176.600 0.015 0.000 1.018 85 E CA -0.459 55.926 56.400 -0.025 0.000 0.873 85 E CB 1.581 31.271 29.700 -0.017 0.000 1.134 85 E HN 0.466 nan 8.360 nan 0.000 0.403 86 I N 0.451 121.046 120.570 0.042 0.000 2.619 86 I HA 0.511 4.649 4.170 -0.054 0.000 0.292 86 I C 0.317 176.481 176.117 0.077 0.000 1.100 86 I CA -0.584 60.766 61.300 0.085 0.000 1.043 86 I CB 1.562 39.678 38.000 0.193 0.000 1.239 86 I HN 0.508 nan 8.210 nan 0.000 0.420 87 G N 4.068 112.904 108.800 0.060 0.000 2.680 87 G HA2 0.799 4.727 3.960 -0.054 0.000 0.290 87 G HA3 0.799 4.727 3.960 -0.054 0.000 0.290 87 G C -1.372 173.550 174.900 0.037 0.000 1.355 87 G CA -0.537 44.591 45.100 0.047 0.000 0.903 87 G HN 0.371 nan 8.290 nan 0.000 0.474 88 V N -0.705 119.226 119.914 0.028 0.000 3.040 88 V HA 0.921 5.008 4.120 -0.054 0.000 0.312 88 V C 0.124 176.227 176.094 0.015 0.000 1.115 88 V CA -0.682 61.629 62.300 0.018 0.000 0.998 88 V CB 1.446 33.276 31.823 0.012 0.000 1.042 88 V HN 1.224 nan 8.190 nan 0.000 0.433 89 T N -2.123 112.439 114.554 0.013 0.000 2.812 89 T HA 0.436 4.753 4.350 -0.054 0.000 0.294 89 T C 0.248 174.954 174.700 0.011 0.000 1.159 89 T CA 0.031 62.138 62.100 0.012 0.000 1.008 89 T CB 1.898 70.772 68.868 0.011 0.000 1.289 89 T HN 0.722 nan 8.240 nan 0.000 0.514 90 D N 0.455 120.861 120.400 0.010 0.000 2.194 90 D HA 0.139 4.746 4.640 -0.054 0.000 0.204 90 D C 1.270 177.576 176.300 0.010 0.000 0.964 90 D CA 0.881 54.887 54.000 0.009 0.000 0.846 90 D CB -0.985 39.820 40.800 0.008 0.000 0.962 90 D HN 0.882 nan 8.370 nan 0.000 0.490 91 S N 0.489 116.195 115.700 0.009 0.000 2.614 91 S HA 0.482 4.919 4.470 -0.054 0.000 0.265 91 S C 0.288 174.895 174.600 0.012 0.000 1.303 91 S CA -0.721 57.484 58.200 0.008 0.000 1.000 91 S CB 0.192 63.396 63.200 0.006 0.000 0.935 91 S HN 0.397 nan 8.310 nan 0.000 0.551 92 I N 1.351 121.928 120.570 0.011 0.000 2.359 92 I HA 0.693 4.831 4.170 -0.054 0.000 0.294 92 I C -1.257 174.867 176.117 0.012 0.000 0.987 92 I CA -0.684 60.625 61.300 0.015 0.000 1.225 92 I CB 1.303 39.311 38.000 0.013 0.000 1.366 92 I HN 0.286 nan 8.210 nan 0.000 0.466 93 V N 7.457 127.380 119.914 0.015 0.000 2.531 93 V HA 0.406 4.494 4.120 -0.054 0.000 0.301 93 V C -0.111 175.990 176.094 0.012 0.000 1.034 93 V CA -0.617 61.690 62.300 0.011 0.000 0.865 93 V CB 1.715 33.545 31.823 0.011 0.000 0.995 93 V HN 0.586 nan 8.190 nan 0.000 0.424 94 V N 3.544 123.463 119.914 0.007 0.000 2.539 94 V HA 0.687 4.774 4.120 -0.054 0.000 0.292 94 V C 0.186 176.279 176.094 -0.001 0.000 1.045 94 V CA -0.163 62.139 62.300 0.004 0.000 0.945 94 V CB 1.804 33.627 31.823 0.000 0.000 0.993 94 V HN 0.946 nan 8.190 nan 0.000 0.464 95 S N 2.011 117.706 115.700 -0.008 0.000 2.570 95 S HA 0.840 5.277 4.470 -0.054 0.000 0.286 95 S C -0.453 174.128 174.600 -0.031 0.000 1.099 95 S CA -0.743 57.448 58.200 -0.015 0.000 0.913 95 S CB 2.076 65.267 63.200 -0.015 0.000 1.085 95 S HN 1.031 nan 8.310 nan 0.000 0.480 96 S N 0.730 116.412 115.700 -0.031 0.000 2.627 96 S HA 0.870 5.308 4.470 -0.054 0.000 0.283 96 S C -1.415 173.152 174.600 -0.054 0.000 1.127 96 S CA -0.729 57.443 58.200 -0.047 0.000 0.863 96 S CB 2.208 65.396 63.200 -0.020 0.000 1.121 96 S HN 0.588 nan 8.310 nan 0.000 0.479 97 E N 0.222 120.374 120.200 -0.080 0.000 2.390 97 E HA 0.538 4.856 4.350 -0.054 0.000 0.277 97 E C -1.613 174.941 176.600 -0.077 0.000 0.939 97 E CA -0.699 55.654 56.400 -0.077 0.000 0.769 97 E CB 1.518 31.159 29.700 -0.099 0.000 1.251 97 E HN 0.756 nan 8.360 nan 0.000 0.450 98 L N 2.302 123.477 121.223 -0.079 0.000 2.331 98 L HA 0.386 4.693 4.340 -0.054 0.000 0.278 98 L C 0.057 176.913 176.870 -0.022 0.000 1.106 98 L CA -0.985 53.801 54.840 -0.090 0.000 0.824 98 L CB 1.005 42.937 42.059 -0.211 0.000 1.142 98 L HN 0.294 nan 8.230 nan 0.000 0.443 99 V N 5.568 125.475 119.914 -0.012 0.000 2.071 99 V HA 0.162 4.249 4.120 -0.054 0.000 0.254 99 V C 0.437 176.659 176.094 0.213 0.000 1.456 99 V CA 0.084 62.401 62.300 0.029 0.000 1.383 99 V CB -0.509 31.242 31.823 -0.120 0.000 1.433 99 V HN 0.741 nan 8.190 nan 0.000 0.499 100 M N 1.816 121.558 119.600 0.236 0.000 2.690 100 M HA 0.631 5.078 4.480 -0.054 0.000 0.302 100 M C -2.404 173.987 176.300 0.151 0.000 1.234 100 M CA -2.007 53.458 55.300 0.275 0.000 0.853 100 M CB 1.951 34.601 32.600 0.084 0.000 1.748 100 M HN -0.130 nan 8.290 nan 0.000 0.469 101 P HA -0.218 nan 4.420 nan 0.000 0.218 101 P C 1.129 178.386 177.300 -0.072 0.000 1.154 101 P CA 1.917 64.861 63.100 -0.259 0.000 0.872 101 P CB -0.271 31.158 31.700 -0.451 0.000 0.790 102 Y N -0.039 120.126 120.300 -0.226 0.000 2.263 102 Y HA -0.172 4.343 4.550 -0.057 0.000 0.292 102 Y C 2.267 178.142 175.900 -0.043 0.000 1.130 102 Y CA 2.139 60.157 58.100 -0.136 0.000 1.179 102 Y CB -0.718 37.603 38.460 -0.231 0.000 0.998 102 Y HN 0.035 nan 8.280 nan 0.000 0.532 103 T N -2.776 111.821 114.554 0.071 0.000 3.009 103 T HA -0.078 4.239 4.350 -0.054 0.000 0.258 103 T C 1.967 176.687 174.700 0.032 0.000 1.063 103 T CA 0.866 62.994 62.100 0.046 0.000 1.139 103 T CB -1.160 67.749 68.868 0.070 0.000 0.890 103 T HN 0.257 nan 8.240 nan 0.000 0.471 104 V N 0.949 120.899 119.914 0.060 0.000 2.252 104 V HA 0.336 4.424 4.120 -0.054 0.000 0.249 104 V C 1.133 177.265 176.094 0.064 0.000 1.056 104 V CA 1.326 63.677 62.300 0.085 0.000 1.022 104 V CB -1.361 30.487 31.823 0.042 0.000 0.641 104 V HN 0.828 nan 8.190 nan 0.000 0.445 105 G N -1.881 106.947 108.800 0.047 0.000 2.673 105 G HA2 0.448 4.375 3.960 -0.054 0.000 0.292 105 G HA3 0.448 4.375 3.960 -0.054 0.000 0.292 105 G C 0.168 175.105 174.900 0.061 0.000 1.450 105 G CA 0.316 45.465 45.100 0.082 0.000 0.837 105 G HN 0.561 nan 8.290 nan 0.000 0.505 106 T N -2.861 111.741 114.554 0.079 0.000 2.985 106 T HA -0.104 4.213 4.350 -0.054 0.000 0.266 106 T C 1.784 176.553 174.700 0.116 0.000 1.076 106 T CA 1.565 63.688 62.100 0.038 0.000 1.135 106 T CB -0.163 68.730 68.868 0.041 0.000 0.890 106 T HN 0.497 nan 8.240 nan 0.000 0.480 107 W N 1.508 122.844 121.300 0.060 0.000 2.354 107 W HA 0.051 4.675 4.660 -0.060 0.000 0.315 107 W C 1.969 178.543 176.519 0.092 0.000 1.206 107 W CA 0.860 58.264 57.345 0.099 0.000 1.290 107 W CB -0.725 28.844 29.460 0.181 0.000 1.152 107 W HN 0.232 nan 8.180 nan 0.000 0.489 108 L N 1.601 122.912 121.223 0.146 0.000 2.056 108 L HA -0.108 4.199 4.340 -0.054 0.000 0.207 108 L C 2.786 179.569 176.870 -0.145 0.000 1.078 108 L CA 2.502 57.256 54.840 -0.144 0.000 0.749 108 L CB -1.266 40.737 42.059 -0.092 0.000 0.901 108 L HN 0.119 nan 8.230 nan 0.000 0.433 109 R N -0.569 119.891 120.500 -0.067 0.000 2.133 109 R HA -0.224 4.083 4.340 -0.054 0.000 0.245 109 R C 2.080 178.373 176.300 -0.012 0.000 1.137 109 R CA 2.055 58.130 56.100 -0.042 0.000 0.947 109 R CB -1.031 29.125 30.300 -0.241 0.000 0.865 109 R HN 0.549 nan 8.270 nan 0.000 0.437 110 G N -0.044 108.686 108.800 -0.116 0.000 2.404 110 G HA2 -0.164 3.764 3.960 -0.054 0.000 0.215 110 G HA3 -0.164 3.764 3.960 -0.054 0.000 0.215 110 G C 1.469 176.241 174.900 -0.214 0.000 1.174 110 G CA 0.737 45.753 45.100 -0.140 0.000 0.780 110 G HN 0.233 nan 8.290 nan 0.000 0.537 111 V N 1.757 121.441 119.914 -0.383 0.000 2.214 111 V HA -0.155 3.932 4.120 -0.054 0.000 0.245 111 V C 3.368 179.406 176.094 -0.094 0.000 1.047 111 V CA 2.284 64.381 62.300 -0.337 0.000 0.998 111 V CB -1.082 30.336 31.823 -0.675 0.000 0.633 111 V HN 0.453 nan 8.190 nan 0.000 0.446 112 A N -0.076 122.658 122.820 -0.143 0.000 2.024 112 A HA -0.136 4.152 4.320 -0.054 0.000 0.220 112 A C 2.283 179.708 177.584 -0.264 0.000 1.164 112 A CA 1.896 53.895 52.037 -0.064 0.000 0.643 112 A CB -0.837 18.130 19.000 -0.055 0.000 0.806 112 A HN 0.698 nan 8.150 nan 0.000 0.451 113 A N -0.170 122.259 122.820 -0.651 0.000 2.234 113 A HA -0.158 4.129 4.320 -0.054 0.000 0.216 113 A C 1.662 178.996 177.584 -0.417 0.000 1.167 113 A CA 1.408 52.829 52.037 -1.027 0.000 0.698 113 A CB -0.558 18.099 19.000 -0.572 0.000 0.779 113 A HN 0.586 nan 8.150 nan 0.000 0.475 114 N N -1.353 117.251 118.700 -0.161 0.000 2.353 114 N HA 0.033 4.740 4.740 -0.054 0.000 0.185 114 N C -0.249 175.074 175.510 -0.311 0.000 1.098 114 N CA 0.294 53.200 53.050 -0.240 0.000 0.872 114 N CB 0.188 38.468 38.487 -0.345 0.000 0.970 114 N HN 0.635 nan 8.380 nan 0.000 0.467 115 W N -0.279 120.913 121.300 -0.179 0.000 2.799 115 W HA 0.266 4.898 4.660 -0.046 0.000 0.349 115 W C 0.993 177.471 176.519 -0.068 0.000 1.100 115 W CA -0.727 56.561 57.345 -0.096 0.000 1.174 115 W CB 1.383 30.815 29.460 -0.046 0.000 1.427 115 W HN -0.187 nan 8.180 nan 0.000 0.547 116 S N 0.455 116.270 115.700 0.193 0.000 2.406 116 S HA 0.041 4.478 4.470 -0.054 0.000 0.224 116 S C 0.424 175.141 174.600 0.194 0.000 1.030 116 S CA 0.921 59.201 58.200 0.134 0.000 0.958 116 S CB 0.174 63.403 63.200 0.050 0.000 0.811 116 S HN 0.251 nan 8.310 nan 0.000 0.489 117 K N -0.365 120.145 120.400 0.182 0.000 2.395 117 K HA 0.546 4.833 4.320 -0.054 0.000 0.245 117 K C -1.274 175.506 176.600 0.301 0.000 1.017 117 K CA -0.851 55.536 56.287 0.166 0.000 0.852 117 K CB 2.010 34.510 32.500 -0.001 0.000 1.311 117 K HN 0.265 nan 8.250 nan 0.000 0.452 118 Y N -2.683 117.769 120.300 0.252 0.000 2.896 118 Y HA 0.728 5.238 4.550 -0.067 0.000 0.317 118 Y C -0.971 175.067 175.900 0.229 0.000 1.444 118 Y CA -1.112 57.104 58.100 0.194 0.000 1.084 118 Y CB 1.641 40.015 38.460 -0.144 0.000 1.382 118 Y HN 0.479 nan 8.280 nan 0.000 0.471 119 S N -0.642 115.130 115.700 0.120 0.000 2.535 119 S HA 0.417 4.854 4.470 -0.054 0.000 0.272 119 S C -2.412 172.159 174.600 -0.048 0.000 1.149 119 S CA -0.751 57.346 58.200 -0.172 0.000 0.888 119 S CB 0.452 63.238 63.200 -0.690 0.000 1.110 119 S HN 0.669 nan 8.310 nan 0.000 0.463 120 W N 4.776 126.119 121.300 0.073 0.000 2.345 120 W HA 0.412 5.045 4.660 -0.045 0.000 0.308 120 W C 1.188 177.680 176.519 -0.044 0.000 1.273 120 W CA -0.525 56.828 57.345 0.014 0.000 1.243 120 W CB 0.732 30.165 29.460 -0.044 0.000 1.260 120 W HN 0.583 nan 8.180 nan 0.000 0.509 121 L N 3.083 124.448 121.223 0.236 0.000 2.509 121 L HA 0.094 4.402 4.340 -0.054 0.000 0.222 121 L C 0.759 177.694 176.870 0.108 0.000 1.123 121 L CA 0.676 55.588 54.840 0.121 0.000 0.856 121 L CB -0.074 42.038 42.059 0.090 0.000 0.985 121 L HN 0.482 nan 8.230 nan 0.000 0.456 122 S N -1.207 114.583 115.700 0.149 0.000 2.714 122 S HA 0.372 4.810 4.470 -0.054 0.000 0.297 122 S C -1.457 173.122 174.600 -0.034 0.000 0.993 122 S CA -0.757 57.461 58.200 0.031 0.000 0.844 122 S CB 0.892 64.105 63.200 0.023 0.000 1.043 122 S HN -0.230 nan 8.310 nan 0.000 0.457 123 V N 4.152 123.950 119.914 -0.193 0.000 2.777 123 V HA 0.781 4.869 4.120 -0.054 0.000 0.306 123 V C -0.437 175.525 176.094 -0.220 0.000 1.112 123 V CA -0.684 61.411 62.300 -0.342 0.000 0.917 123 V CB 1.925 33.336 31.823 -0.688 0.000 1.018 123 V HN 1.058 nan 8.190 nan 0.000 0.426 124 R N 3.485 123.843 120.500 -0.236 0.000 2.538 124 R HA 0.608 4.916 4.340 -0.054 0.000 0.292 124 R C -2.287 173.901 176.300 -0.187 0.000 1.008 124 R CA -0.643 55.380 56.100 -0.129 0.000 0.896 124 R CB 1.646 31.817 30.300 -0.215 0.000 1.187 124 R HN 0.578 nan 8.270 nan 0.000 0.440 125 Y N 1.959 122.258 120.300 -0.002 0.000 2.328 125 Y HA 0.355 4.860 4.550 -0.075 0.000 0.337 125 Y C 0.401 176.299 175.900 -0.002 0.000 1.008 125 Y CA -0.049 58.052 58.100 0.002 0.000 1.129 125 Y CB 2.318 40.783 38.460 0.009 0.000 1.185 125 Y HN 0.662 nan 8.280 nan 0.000 0.476 126 T N 3.671 118.318 114.554 0.156 0.000 2.881 126 T HA 0.332 4.649 4.350 -0.054 0.000 0.290 126 T C -1.413 173.422 174.700 0.225 0.000 1.000 126 T CA -0.597 61.598 62.100 0.159 0.000 0.978 126 T CB 0.383 69.319 68.868 0.113 0.000 0.997 126 T HN 0.462 nan 8.240 nan 0.000 0.443 127 Y N 5.617 125.974 120.300 0.095 0.000 2.346 127 Y HA 0.615 5.131 4.550 -0.058 0.000 0.330 127 Y C -0.408 175.548 175.900 0.093 0.000 1.178 127 Y CA -0.862 57.290 58.100 0.086 0.000 1.331 127 Y CB 0.560 39.033 38.460 0.022 0.000 1.253 127 Y HN 0.549 nan 8.280 nan 0.000 0.529 128 I N 8.493 128.645 120.570 -0.696 0.000 2.468 128 I HA 0.229 4.366 4.170 -0.054 0.000 0.284 128 I C -2.661 173.063 176.117 -0.656 0.000 1.038 128 I CA -2.221 58.808 61.300 -0.452 0.000 1.083 128 I CB 1.873 39.750 38.000 -0.205 0.000 1.223 128 I HN 0.494 nan 8.210 nan 0.000 0.443 129 P HA 0.117 nan 4.420 nan 0.000 0.276 129 P C 0.303 177.562 177.300 -0.070 0.000 1.253 129 P CA -0.050 63.004 63.100 -0.077 0.000 0.766 129 P CB 0.721 32.491 31.700 0.117 0.000 0.845 130 S N 1.239 116.914 115.700 -0.043 0.000 2.588 130 S HA 0.254 4.692 4.470 -0.054 0.000 0.245 130 S C 0.724 175.327 174.600 0.004 0.000 1.021 130 S CA -0.495 57.691 58.200 -0.023 0.000 1.006 130 S CB -1.215 61.972 63.200 -0.022 0.000 0.830 130 S HN 0.593 nan 8.310 nan 0.000 0.468 131 C N 0.126 119.439 119.300 0.021 0.000 2.803 131 C HA 0.903 5.331 4.460 -0.054 0.000 0.389 131 C C -2.555 172.446 174.990 0.017 0.000 1.433 131 C CA -1.987 57.046 59.018 0.025 0.000 1.714 131 C CB 0.292 28.057 27.740 0.041 0.000 2.106 131 C HN 0.369 nan 8.230 nan 0.000 0.480 132 P HA 0.263 nan 4.420 nan 0.000 0.286 132 P C 0.338 177.645 177.300 0.013 0.000 1.261 132 P CA 0.035 63.141 63.100 0.010 0.000 0.821 132 P CB 1.368 33.072 31.700 0.007 0.000 1.013 133 S N -0.054 115.651 115.700 0.009 0.000 2.889 133 S HA -0.028 4.410 4.470 -0.054 0.000 0.235 133 S C 1.471 176.075 174.600 0.006 0.000 0.978 133 S CA 0.969 59.174 58.200 0.009 0.000 1.010 133 S CB -1.554 61.648 63.200 0.004 0.000 0.799 133 S HN 0.642 nan 8.310 nan 0.000 0.534 134 S N 0.472 116.176 115.700 0.008 0.000 2.483 134 S HA 0.260 4.697 4.470 -0.054 0.000 0.221 134 S C 1.167 175.771 174.600 0.007 0.000 1.030 134 S CA 0.333 58.536 58.200 0.006 0.000 0.925 134 S CB -0.384 62.819 63.200 0.005 0.000 0.795 134 S HN 0.542 nan 8.310 nan 0.000 0.511 138 S N -1.488 114.151 115.700 -0.102 0.000 2.587 138 S HA 0.789 5.226 4.470 -0.054 0.000 0.269 138 S C -1.476 172.944 174.600 -0.300 0.000 1.154 138 S CA -0.574 57.505 58.200 -0.202 0.000 0.824 138 S CB 1.747 64.847 63.200 -0.166 0.000 1.118 138 S HN 1.611 nan 8.310 nan 0.000 0.462 139 I N 1.235 121.499 120.570 -0.510 0.000 2.894 139 I HA 0.596 4.733 4.170 -0.054 0.000 0.302 139 I C -1.517 174.123 176.117 -0.795 0.000 1.188 139 I CA -0.716 60.265 61.300 -0.531 0.000 1.014 139 I CB 2.087 39.790 38.000 -0.495 0.000 1.242 139 I HN 0.925 nan 8.210 nan 0.000 0.430 140 H N 6.522 125.490 119.070 -0.170 0.000 2.768 140 H HA 0.623 5.145 4.556 -0.057 0.000 0.371 140 H C -1.195 174.022 175.328 -0.186 0.000 1.151 140 H CA -0.889 55.037 56.048 -0.202 0.000 1.165 140 H CB 2.400 32.169 29.762 0.012 0.000 1.722 140 H HN 0.430 nan 8.280 nan 0.000 0.543 141 M N 0.753 120.246 119.600 -0.177 0.000 2.631 141 M HA 0.629 5.077 4.480 -0.054 0.000 0.288 141 M C -0.212 175.977 176.300 -0.185 0.000 1.260 141 M CA -0.790 54.400 55.300 -0.182 0.000 0.842 141 M CB 3.470 35.926 32.600 -0.239 0.000 1.743 141 M HN 0.855 nan 8.290 nan 0.000 0.461 142 G N 0.687 109.321 108.800 -0.276 0.000 2.368 142 G HA2 0.624 4.551 3.960 -0.054 0.000 0.293 142 G HA3 0.624 4.551 3.960 -0.054 0.000 0.293 142 G C -2.217 172.447 174.900 -0.393 0.000 1.467 142 G CA -0.790 44.136 45.100 -0.291 0.000 0.804 142 G HN 0.538 nan 8.290 nan 0.000 0.535 143 F N -0.214 119.808 119.950 0.121 0.000 2.497 143 F HA 0.772 5.338 4.527 0.065 0.000 0.331 143 F C 0.752 176.703 175.800 0.251 0.000 1.060 143 F CA -0.647 57.446 58.000 0.155 0.000 0.989 143 F CB 2.161 41.299 39.000 0.229 0.000 1.245 143 F HN 0.347 nan 8.300 nan 0.000 0.486 144 Q N -0.471 119.656 119.800 0.545 0.000 2.605 144 Q HA 0.387 4.695 4.340 -0.054 0.000 0.296 144 Q C -1.168 175.389 176.000 0.928 0.000 1.056 144 Q CA -0.739 55.391 55.803 0.545 0.000 0.778 144 Q CB 2.604 31.495 28.738 0.257 0.000 1.497 144 Q HN 0.635 nan 8.270 nan 0.000 0.443 145 Y N -1.357 118.987 120.300 0.072 0.000 2.820 145 Y HA 0.161 4.639 4.550 -0.120 0.000 0.261 145 Y C 0.028 175.972 175.900 0.074 0.000 1.123 145 Y CA -0.312 57.825 58.100 0.063 0.000 1.217 145 Y CB 0.383 38.876 38.460 0.055 0.000 1.432 145 Y HN 0.480 nan 8.280 nan 0.000 0.461 146 D N 3.082 123.630 120.400 0.247 0.000 2.367 146 D HA 0.040 4.647 4.640 -0.054 0.000 0.255 146 D C 1.241 177.620 176.300 0.132 0.000 1.300 146 D CA 0.198 54.291 54.000 0.156 0.000 0.959 146 D CB 0.738 41.600 40.800 0.104 0.000 1.064 146 D HN 0.113 nan 8.370 nan 0.000 0.509 147 M N 1.272 120.953 119.600 0.135 0.000 2.604 147 M HA -0.225 4.222 4.480 -0.054 0.000 0.256 147 M C 1.785 178.142 176.300 0.095 0.000 1.078 147 M CA 0.676 56.049 55.300 0.122 0.000 1.037 147 M CB -1.015 31.674 32.600 0.148 0.000 1.376 147 M HN 0.320 nan 8.290 nan 0.000 0.485 148 A N -0.380 122.491 122.820 0.085 0.000 1.874 148 A HA -0.050 4.237 4.320 -0.054 0.000 0.214 148 A C 0.849 178.465 177.584 0.054 0.000 1.189 148 A CA 0.450 52.524 52.037 0.062 0.000 0.615 148 A CB -0.345 18.687 19.000 0.053 0.000 0.830 148 A HN 0.345 nan 8.150 nan 0.000 0.443 149 D N 0.724 121.161 120.400 0.060 0.000 2.567 149 D HA 0.117 4.725 4.640 -0.054 0.000 0.228 149 D C 0.774 177.099 176.300 0.042 0.000 1.185 149 D CA 1.384 55.414 54.000 0.049 0.000 0.874 149 D CB 0.302 41.140 40.800 0.064 0.000 1.219 149 D HN 0.461 nan 8.370 nan 0.000 0.494 150 T N -2.437 112.133 114.554 0.028 0.000 2.944 150 T HA 0.507 4.824 4.350 -0.054 0.000 0.284 150 T C -0.235 174.477 174.700 0.019 0.000 1.010 150 T CA -0.957 61.156 62.100 0.022 0.000 1.025 150 T CB 1.043 69.918 68.868 0.012 0.000 1.079 150 T HN 0.062 nan 8.240 nan 0.000 0.516 151 V N 3.148 123.072 119.914 0.015 0.000 2.364 151 V HA 0.365 4.453 4.120 -0.054 0.000 0.272 151 V C -2.184 173.908 176.094 -0.003 0.000 1.036 151 V CA -1.943 60.364 62.300 0.011 0.000 0.880 151 V CB 0.235 32.066 31.823 0.013 0.000 0.991 151 V HN 0.828 nan 8.190 nan 0.000 0.460 152 P HA -0.041 nan 4.420 nan 0.000 0.259 152 P C 0.781 178.065 177.300 -0.026 0.000 1.163 152 P CA 0.437 63.519 63.100 -0.030 0.000 0.760 152 P CB 0.517 32.193 31.700 -0.040 0.000 0.762 153 V N 0.458 120.353 119.914 -0.031 0.000 3.621 153 V HA 0.160 4.247 4.120 -0.054 0.000 0.263 153 V C 0.723 176.793 176.094 -0.039 0.000 1.272 153 V CA 0.570 62.854 62.300 -0.027 0.000 1.080 153 V CB 0.160 31.971 31.823 -0.020 0.000 0.816 153 V HN 0.509 nan 8.190 nan 0.000 0.451 154 S N -0.864 114.801 115.700 -0.058 0.000 2.503 154 S HA 0.547 4.984 4.470 -0.054 0.000 0.301 154 S C 0.638 175.164 174.600 -0.124 0.000 1.087 154 S CA -0.112 58.041 58.200 -0.078 0.000 1.042 154 S CB 2.154 65.312 63.200 -0.071 0.000 1.043 154 S HN 0.003 nan 8.310 nan 0.000 0.489 155 V N 4.418 124.234 119.914 -0.163 0.000 2.469 155 V HA -0.182 3.905 4.120 -0.054 0.000 0.251 155 V C 2.936 178.877 176.094 -0.255 0.000 1.064 155 V CA 2.874 65.007 62.300 -0.277 0.000 1.066 155 V CB -1.704 29.901 31.823 -0.363 0.000 0.667 155 V HN 0.958 nan 8.190 nan 0.000 0.461 156 N N -0.501 118.091 118.700 -0.181 0.000 2.120 156 N HA -0.283 4.424 4.740 -0.054 0.000 0.188 156 N C 1.771 177.161 175.510 -0.201 0.000 1.024 156 N CA 1.963 54.911 53.050 -0.171 0.000 0.852 156 N CB -0.491 37.929 38.487 -0.112 0.000 1.003 156 N HN 0.763 nan 8.380 nan 0.000 0.424 157 Q N -0.318 119.383 119.800 -0.165 0.000 2.020 157 Q HA 0.094 4.401 4.340 -0.054 0.000 0.198 157 Q C 2.303 178.183 176.000 -0.201 0.000 0.974 157 Q CA 1.038 56.752 55.803 -0.149 0.000 0.829 157 Q CB -0.249 28.431 28.738 -0.097 0.000 0.894 157 Q HN 0.586 nan 8.270 nan 0.000 0.433 158 L N 1.262 122.368 121.223 -0.196 0.000 2.137 158 L HA -0.253 4.054 4.340 -0.054 0.000 0.213 158 L C 2.593 179.145 176.870 -0.530 0.000 1.085 158 L CA 1.441 56.169 54.840 -0.187 0.000 0.760 158 L CB -0.544 41.477 42.059 -0.063 0.000 0.893 158 L HN 0.401 nan 8.230 nan 0.000 0.434 159 S N -0.994 114.214 115.700 -0.819 0.000 2.500 159 S HA -0.222 4.215 4.470 -0.054 0.000 0.239 159 S C 1.757 175.871 174.600 -0.811 0.000 0.989 159 S CA 1.552 58.872 58.200 -1.467 0.000 0.951 159 S CB -0.608 62.148 63.200 -0.740 0.000 0.759 159 S HN 0.556 nan 8.310 nan 0.000 0.523 160 N N 0.062 118.502 118.700 -0.433 0.000 2.424 160 N HA 0.174 4.881 4.740 -0.054 0.000 0.178 160 N C -0.070 175.363 175.510 -0.129 0.000 1.060 160 N CA -0.183 52.736 53.050 -0.219 0.000 0.901 160 N CB 0.103 38.501 38.487 -0.149 0.000 0.979 160 N HN 0.421 nan 8.380 nan 0.000 0.451 161 L N 2.089 123.245 121.223 -0.113 0.000 2.506 161 L HA 0.009 4.316 4.340 -0.054 0.000 0.281 161 L C 1.210 178.124 176.870 0.074 0.000 1.228 161 L CA -0.020 54.829 54.840 0.015 0.000 0.850 161 L CB 0.098 42.196 42.059 0.065 0.000 1.110 161 L HN 0.256 nan 8.230 nan 0.000 0.496 162 R N 2.040 122.605 120.500 0.108 0.000 2.389 162 R HA 0.426 4.734 4.340 -0.054 0.000 0.295 162 R C 1.039 177.484 176.300 0.242 0.000 1.075 162 R CA 0.177 56.364 56.100 0.145 0.000 1.005 162 R CB -0.214 30.142 30.300 0.093 0.000 0.987 162 R HN 1.005 nan 8.270 nan 0.000 0.452 163 G N 0.442 109.363 108.800 0.201 0.000 2.198 163 G HA2 -0.249 3.679 3.960 -0.054 0.000 0.257 163 G HA3 -0.249 3.679 3.960 -0.054 0.000 0.257 163 G C -0.002 174.922 174.900 0.041 0.000 1.042 163 G CA 0.486 45.688 45.100 0.170 0.000 0.791 163 G HN 1.463 nan 8.290 nan 0.000 0.502 164 Y N 0.451 120.727 120.300 -0.039 0.000 2.425 164 Y HA 0.471 4.983 4.550 -0.062 0.000 0.331 164 Y C 0.519 176.395 175.900 -0.040 0.000 1.157 164 Y CA -0.006 58.056 58.100 -0.063 0.000 1.372 164 Y CB 1.174 39.614 38.460 -0.033 0.000 1.253 164 Y HN 0.945 nan 8.280 nan 0.000 0.536 165 V N 2.647 122.116 119.914 -0.742 0.000 2.888 165 V HA 0.752 4.839 4.120 -0.054 0.000 0.309 165 V C -1.046 174.631 176.094 -0.695 0.000 1.114 165 V CA -0.545 61.415 62.300 -0.567 0.000 0.940 165 V CB 1.799 33.459 31.823 -0.273 0.000 1.021 165 V HN 0.767 nan 8.190 nan 0.000 0.426 166 S N 1.673 117.094 115.700 -0.464 0.000 2.566 166 S HA 1.034 5.471 4.470 -0.054 0.000 0.298 166 S C -0.015 174.410 174.600 -0.292 0.000 1.083 166 S CA 0.007 57.976 58.200 -0.384 0.000 0.978 166 S CB 1.775 64.888 63.200 -0.145 0.000 1.073 166 S HN 1.831 nan 8.310 nan 0.000 0.491 167 G N 0.945 109.526 108.800 -0.364 0.000 2.579 167 G HA2 0.406 4.333 3.960 -0.054 0.000 0.292 167 G HA3 0.406 4.333 3.960 -0.054 0.000 0.292 167 G C -2.040 172.690 174.900 -0.283 0.000 1.484 167 G CA -0.779 44.166 45.100 -0.260 0.000 0.813 167 G HN 0.570 nan 8.290 nan 0.000 0.515 168 Q N 0.369 120.065 119.800 -0.174 0.000 2.313 168 Q HA 0.191 4.498 4.340 -0.054 0.000 0.266 168 Q C 1.234 177.148 176.000 -0.144 0.000 0.989 168 Q CA -0.476 55.244 55.803 -0.139 0.000 0.890 168 Q CB 2.398 31.095 28.738 -0.070 0.000 1.200 168 Q HN 0.306 nan 8.270 nan 0.000 0.396 169 V N 3.177 122.997 119.914 -0.158 0.000 3.061 169 V HA -0.266 3.821 4.120 -0.054 0.000 0.269 169 V C 1.012 177.161 176.094 0.092 0.000 1.154 169 V CA 2.157 64.382 62.300 -0.124 0.000 1.168 169 V CB -0.536 31.249 31.823 -0.063 0.000 0.758 169 V HN 0.691 nan 8.190 nan 0.000 0.530 170 K N -1.307 119.127 120.400 0.057 0.000 2.506 170 K HA 0.361 4.649 4.320 -0.054 0.000 0.204 170 K C 0.209 176.852 176.600 0.072 0.000 1.045 170 K CA 0.136 56.474 56.287 0.085 0.000 1.074 170 K CB 0.862 33.388 32.500 0.043 0.000 0.842 170 K HN 0.206 nan 8.250 nan 0.000 0.514 171 S N -0.609 115.139 115.700 0.080 0.000 2.751 171 S HA 0.644 5.081 4.470 -0.054 0.000 0.310 171 S C 0.506 175.168 174.600 0.102 0.000 1.128 171 S CA -0.015 58.219 58.200 0.057 0.000 0.931 171 S CB 0.929 64.138 63.200 0.014 0.000 1.177 171 S HN 0.833 nan 8.310 nan 0.000 0.530 172 G N 1.016 109.853 108.800 0.062 0.000 2.137 172 G HA2 -0.237 3.690 3.960 -0.054 0.000 0.237 172 G HA3 -0.237 3.690 3.960 -0.054 0.000 0.237 172 G C 0.801 175.731 174.900 0.049 0.000 1.002 172 G CA 0.688 45.834 45.100 0.077 0.000 0.702 172 G HN 0.853 nan 8.290 nan 0.000 0.515 173 S N 0.321 116.028 115.700 0.013 0.000 2.370 173 S HA -0.012 4.425 4.470 -0.054 0.000 0.226 173 S C 2.659 177.221 174.600 -0.064 0.000 1.033 173 S CA 1.822 60.002 58.200 -0.034 0.000 1.011 173 S CB -0.345 62.832 63.200 -0.037 0.000 0.852 173 S HN 1.685 nan 8.310 nan 0.000 0.457 174 A N 1.255 124.037 122.820 -0.062 0.000 2.272 174 A HA 0.112 4.400 4.320 -0.054 0.000 0.213 174 A C 2.027 179.509 177.584 -0.171 0.000 1.183 174 A CA 1.256 53.227 52.037 -0.111 0.000 0.719 174 A CB -1.032 17.912 19.000 -0.092 0.000 0.771 174 A HN 0.540 nan 8.150 nan 0.000 0.484 175 G N -0.752 107.994 108.800 -0.090 0.000 2.551 175 G HA2 0.017 3.944 3.960 -0.054 0.000 0.216 175 G HA3 0.017 3.944 3.960 -0.054 0.000 0.216 175 G C 1.321 176.160 174.900 -0.101 0.000 1.137 175 G CA 0.483 45.564 45.100 -0.032 0.000 0.798 175 G HN 0.451 nan 8.290 nan 0.000 0.536 176 L N 0.300 121.436 121.223 -0.146 0.000 2.189 176 L HA -0.153 4.155 4.340 -0.054 0.000 0.214 176 L C 2.916 179.663 176.870 -0.205 0.000 1.097 176 L CA 0.405 55.132 54.840 -0.188 0.000 0.764 176 L CB -0.528 41.422 42.059 -0.182 0.000 0.900 176 L HN 0.413 nan 8.230 nan 0.000 0.436 177 C N 0.620 119.754 119.300 -0.277 0.000 3.742 177 C HA -0.340 4.087 4.460 -0.054 0.000 0.282 177 C C 2.485 177.321 174.990 -0.256 0.000 1.150 177 C CA 1.470 60.278 59.018 -0.351 0.000 1.818 177 C CB -1.114 26.250 27.740 -0.627 0.000 1.745 177 C HN 0.552 nan 8.230 nan 0.000 0.373 178 F N 0.921 120.818 119.950 -0.088 0.000 2.115 178 F HA -0.354 4.152 4.527 -0.034 0.000 0.279 178 F C 2.190 177.913 175.800 -0.129 0.000 1.092 178 F CA 2.594 60.538 58.000 -0.094 0.000 1.346 178 F CB -0.985 37.966 39.000 -0.080 0.000 0.919 178 F HN 0.404 nan 8.300 nan 0.000 0.505 179 I N -0.524 120.065 120.570 0.031 0.000 2.113 179 I HA -0.177 3.960 4.170 -0.054 0.000 0.238 179 I C 1.246 177.278 176.117 -0.142 0.000 1.070 179 I CA 1.490 62.719 61.300 -0.118 0.000 1.332 179 I CB -1.210 36.623 38.000 -0.279 0.000 1.044 179 I HN 0.355 nan 8.210 nan 0.000 0.402 180 N N 0.469 119.076 118.700 -0.156 0.000 2.314 180 N HA 0.434 5.141 4.740 -0.054 0.000 0.304 180 N C 1.024 176.461 175.510 -0.120 0.000 1.073 180 N CA 0.039 53.006 53.050 -0.138 0.000 0.822 180 N CB 1.027 39.421 38.487 -0.155 0.000 1.280 180 N HN 0.254 nan 8.380 nan 0.000 0.489 181 G N -0.092 108.650 108.800 -0.095 0.000 2.817 181 G HA2 -0.338 3.590 3.960 -0.054 0.000 0.226 181 G HA3 -0.338 3.590 3.960 -0.054 0.000 0.226 181 G C 1.343 176.179 174.900 -0.107 0.000 1.115 181 G CA 2.164 47.212 45.100 -0.086 0.000 0.750 181 G HN 1.651 nan 8.290 nan 0.000 0.637 182 T N -0.534 113.950 114.554 -0.116 0.000 2.769 182 T HA 0.258 4.575 4.350 -0.054 0.000 0.353 182 T C 0.952 175.567 174.700 -0.142 0.000 1.081 182 T CA 1.548 63.576 62.100 -0.120 0.000 1.118 182 T CB -0.312 68.483 68.868 -0.123 0.000 1.042 182 T HN 1.769 nan 8.240 nan 0.000 0.541 183 R N -0.026 120.400 120.500 -0.123 0.000 3.463 183 R HA 0.152 4.459 4.340 -0.054 0.000 0.150 183 R C 0.690 176.891 176.300 -0.165 0.000 0.738 183 R CA 0.826 56.851 56.100 -0.125 0.000 0.847 183 R CB -2.513 27.719 30.300 -0.114 0.000 1.077 183 R HN 1.791 nan 8.270 nan 0.000 0.301 184 C N -1.407 117.813 119.300 -0.133 0.000 3.239 184 C HA 0.986 5.414 4.460 -0.054 0.000 0.317 184 C C 1.643 176.580 174.990 -0.088 0.000 1.310 184 C CA 0.108 59.042 59.018 -0.141 0.000 1.371 184 C CB 1.281 28.929 27.740 -0.154 0.000 1.714 184 C HN 2.650 nan 8.230 nan 0.000 0.473 185 S N -1.257 114.398 115.700 -0.075 0.000 2.044 185 S HA -0.007 4.430 4.470 -0.054 0.000 0.248 185 S C 0.261 174.832 174.600 -0.049 0.000 1.146 185 S CA 1.963 60.135 58.200 -0.047 0.000 1.370 185 S CB -2.408 60.768 63.200 -0.040 0.000 1.698 185 S HN 2.379 nan 8.310 nan 0.000 0.578 186 D N 0.743 121.099 120.400 -0.074 0.000 3.163 186 D HA 0.616 5.224 4.640 -0.054 0.000 0.284 186 D C 0.733 176.982 176.300 -0.086 0.000 1.368 186 D CA 0.888 54.846 54.000 -0.069 0.000 0.895 186 D CB -0.573 40.182 40.800 -0.075 0.000 1.061 186 D HN 0.516 nan 8.370 nan 0.000 0.496 187 T N -0.621 113.893 114.554 -0.067 0.000 3.100 187 T HA 0.008 4.325 4.350 -0.054 0.000 0.253 187 T C 2.446 177.153 174.700 0.012 0.000 1.118 187 T CA 0.951 63.022 62.100 -0.050 0.000 1.058 187 T CB 0.134 69.004 68.868 0.004 0.000 0.953 187 T HN 0.423 nan 8.240 nan 0.000 0.515 188 S N 1.706 117.407 115.700 0.002 0.000 2.377 188 S HA -0.187 4.250 4.470 -0.054 0.000 0.224 188 S C 2.331 176.940 174.600 0.014 0.000 1.042 188 S CA 1.980 60.187 58.200 0.011 0.000 1.086 188 S CB -1.019 62.181 63.200 0.001 0.000 0.995 188 S HN 0.685 nan 8.310 nan 0.000 0.428 189 T N 1.835 116.390 114.554 0.001 0.000 3.118 189 T HA 0.142 4.459 4.350 -0.054 0.000 0.269 189 T C 0.364 175.077 174.700 0.022 0.000 1.166 189 T CA 0.527 62.629 62.100 0.003 0.000 1.073 189 T CB -0.668 68.195 68.868 -0.008 0.000 0.884 189 T HN 0.411 nan 8.240 nan 0.000 0.550 190 A N 1.765 124.614 122.820 0.048 0.000 2.409 190 A HA 0.555 4.842 4.320 -0.054 0.000 0.267 190 A C 0.141 177.784 177.584 0.099 0.000 1.127 190 A CA -0.629 51.471 52.037 0.104 0.000 0.795 190 A CB -0.026 19.099 19.000 0.208 0.000 1.061 190 A HN 0.426 nan 8.150 nan 0.000 0.502 191 I N 3.032 123.667 120.570 0.108 0.000 2.276 191 I HA 0.361 4.498 4.170 -0.054 0.000 0.290 191 I C 0.565 176.740 176.117 0.097 0.000 1.109 191 I CA 0.328 61.666 61.300 0.063 0.000 1.229 191 I CB -0.303 37.736 38.000 0.064 0.000 1.452 191 I HN 0.525 nan 8.210 nan 0.000 0.497 192 S N 4.089 119.814 115.700 0.042 0.000 2.533 192 S HA 0.620 5.057 4.470 -0.054 0.000 0.271 192 S C -0.725 173.849 174.600 -0.044 0.000 1.143 192 S CA -0.384 57.826 58.200 0.016 0.000 0.891 192 S CB 1.808 65.007 63.200 -0.003 0.000 1.105 192 S HN 0.546 nan 8.310 nan 0.000 0.468 193 T N 2.144 116.675 114.554 -0.038 0.000 2.863 193 T HA 0.784 5.101 4.350 -0.054 0.000 0.285 193 T C -0.538 174.235 174.700 0.123 0.000 1.009 193 T CA -0.141 61.937 62.100 -0.037 0.000 0.989 193 T CB 1.313 70.038 68.868 -0.238 0.000 1.004 193 T HN 0.975 nan 8.240 nan 0.000 0.455 194 T N 2.494 117.179 114.554 0.219 0.000 2.908 194 T HA 0.700 5.017 4.350 -0.054 0.000 0.290 194 T C -0.664 174.268 174.700 0.387 0.000 1.034 194 T CA -0.933 61.307 62.100 0.234 0.000 1.010 194 T CB 1.435 70.324 68.868 0.035 0.000 1.068 194 T HN 0.485 nan 8.240 nan 0.000 0.481 195 L N 1.899 123.088 121.223 -0.056 0.000 2.375 195 L HA 0.413 4.720 4.340 -0.054 0.000 0.271 195 L C 1.267 178.029 176.870 -0.180 0.000 1.107 195 L CA 0.017 54.529 54.840 -0.546 0.000 0.806 195 L CB 0.727 42.255 42.059 -0.885 0.000 1.146 195 L HN 0.919 nan 8.230 nan 0.000 0.447 196 D N 1.737 122.085 120.400 -0.087 0.000 2.137 196 D HA -0.117 4.490 4.640 -0.054 0.000 0.202 196 D C 1.676 177.962 176.300 -0.023 0.000 0.970 196 D CA 1.477 55.487 54.000 0.017 0.000 0.837 196 D CB 0.575 41.445 40.800 0.116 0.000 0.981 196 D HN 0.476 nan 8.370 nan 0.000 0.475 197 V N 0.175 120.045 119.914 -0.074 0.000 0.421 197 V HA -0.424 3.664 4.120 -0.054 0.000 0.092 197 V C 2.096 178.199 176.094 0.015 0.000 2.633 197 V CA 2.690 64.956 62.300 -0.057 0.000 3.758 197 V CB -1.751 30.047 31.823 -0.041 0.000 1.024 197 V HN 0.453 nan 8.190 nan 0.000 1.077 198 S N -0.920 114.797 115.700 0.028 0.000 2.555 198 S HA -0.038 4.399 4.470 -0.054 0.000 0.230 198 S C 1.095 175.734 174.600 0.064 0.000 0.978 198 S CA 1.370 59.590 58.200 0.034 0.000 0.934 198 S CB 0.113 63.329 63.200 0.027 0.000 0.766 198 S HN 0.641 nan 8.310 nan 0.000 0.533 199 K N 0.995 121.462 120.400 0.112 0.000 2.576 199 K HA 0.492 4.779 4.320 -0.054 0.000 0.209 199 K C -0.019 176.752 176.600 0.286 0.000 1.049 199 K CA -0.273 56.119 56.287 0.174 0.000 1.140 199 K CB -0.428 32.181 32.500 0.182 0.000 0.871 199 K HN 0.525 nan 8.250 nan 0.000 0.479 200 L N -0.924 120.411 121.223 0.185 0.000 2.456 200 L HA 0.389 4.697 4.340 -0.054 0.000 0.257 200 L C 2.218 179.208 176.870 0.199 0.000 1.162 200 L CA -0.082 54.874 54.840 0.194 0.000 0.808 200 L CB 0.416 42.544 42.059 0.116 0.000 1.136 200 L HN 0.345 nan 8.230 nan 0.000 0.466 201 G N 1.046 109.985 108.800 0.232 0.000 2.513 201 G HA2 -0.201 3.726 3.960 -0.054 0.000 0.219 201 G HA3 -0.201 3.726 3.960 -0.054 0.000 0.219 201 G C 0.424 175.377 174.900 0.088 0.000 1.160 201 G CA 1.343 46.541 45.100 0.164 0.000 0.767 201 G HN 0.757 nan 8.290 nan 0.000 0.571 202 K N -2.891 117.562 120.400 0.087 0.000 2.556 202 K HA 0.576 4.863 4.320 -0.054 0.000 0.289 202 K C 0.365 176.951 176.600 -0.023 0.000 1.040 202 K CA -0.649 55.618 56.287 -0.033 0.000 0.894 202 K CB 1.326 33.723 32.500 -0.172 0.000 1.547 202 K HN -0.062 nan 8.250 nan 0.000 0.417 203 K N -0.265 120.047 120.400 -0.148 0.000 2.141 203 K HA 0.183 4.470 4.320 -0.054 0.000 0.202 203 K C -0.653 175.702 176.600 -0.409 0.000 1.045 203 K CA 0.085 56.181 56.287 -0.317 0.000 0.971 203 K CB 0.268 32.459 32.500 -0.516 0.000 0.795 203 K HN 0.473 nan 8.250 nan 0.000 0.459 204 W N 0.602 121.811 121.300 -0.150 0.000 2.429 204 W HA 0.349 4.993 4.660 -0.026 0.000 0.314 204 W C -1.121 175.165 176.519 -0.388 0.000 1.062 204 W CA -0.858 56.367 57.345 -0.200 0.000 1.211 204 W CB 0.903 30.274 29.460 -0.148 0.000 1.305 204 W HN -0.052 nan 8.180 nan 0.000 0.476 205 Y N 4.355 124.503 120.300 -0.253 0.000 2.376 205 Y HA 0.364 4.883 4.550 -0.052 0.000 0.340 205 Y C -1.822 173.826 175.900 -0.420 0.000 0.965 205 Y CA -2.852 54.989 58.100 -0.431 0.000 1.078 205 Y CB 1.645 39.654 38.460 -0.752 0.000 1.193 205 Y HN 0.114 nan 8.280 nan 0.000 0.452 206 P HA -0.060 nan 4.420 nan 0.000 0.271 206 P C -0.803 176.641 177.300 0.240 0.000 1.216 206 P CA 0.092 63.246 63.100 0.090 0.000 0.771 206 P CB 0.553 32.303 31.700 0.083 0.000 0.864 207 Y N 4.392 124.839 120.300 0.246 0.000 2.610 207 Y HA 0.081 4.598 4.550 -0.054 0.000 0.332 207 Y C 0.331 176.349 175.900 0.197 0.000 1.201 207 Y CA 0.944 59.236 58.100 0.320 0.000 1.465 207 Y CB 0.481 39.082 38.460 0.235 0.000 1.283 207 Y HN 0.242 nan 8.280 nan 0.000 0.563 208 K N 4.295 124.538 120.400 -0.261 0.000 2.498 208 K HA 0.273 4.560 4.320 -0.054 0.000 0.254 208 K C -0.761 175.599 176.600 -0.399 0.000 0.933 208 K CA -0.806 55.398 56.287 -0.140 0.000 0.806 208 K CB 1.881 34.396 32.500 0.024 0.000 1.301 208 K HN 0.741 nan 8.250 nan 0.000 0.432 209 T N -1.902 112.447 114.554 -0.341 0.000 2.902 209 T HA 0.190 4.507 4.350 -0.054 0.000 0.280 209 T C 1.236 175.570 174.700 -0.611 0.000 0.992 209 T CA -0.446 61.144 62.100 -0.850 0.000 1.015 209 T CB 1.366 69.904 68.868 -0.549 0.000 1.044 209 T HN 0.352 nan 8.240 nan 0.000 0.520 210 S N 0.935 116.128 115.700 -0.844 0.000 2.374 210 S HA -0.125 4.312 4.470 -0.054 0.000 0.227 210 S C 2.417 176.987 174.600 -0.050 0.000 1.037 210 S CA 1.318 59.387 58.200 -0.218 0.000 1.024 210 S CB -1.063 62.114 63.200 -0.038 0.000 0.861 210 S HN 0.906 nan 8.310 nan 0.000 0.456 211 A N 2.538 125.292 122.820 -0.110 0.000 1.837 211 A HA -0.239 4.049 4.320 -0.054 0.000 0.216 211 A C 1.873 179.444 177.584 -0.022 0.000 1.210 211 A CA 2.052 54.068 52.037 -0.036 0.000 0.632 211 A CB -1.198 17.783 19.000 -0.033 0.000 0.843 211 A HN 0.402 nan 8.150 nan 0.000 0.448 212 D N -1.824 118.551 120.400 -0.042 0.000 2.172 212 D HA -0.201 4.407 4.640 -0.054 0.000 0.196 212 D C 1.673 177.972 176.300 -0.002 0.000 0.999 212 D CA 1.881 55.871 54.000 -0.016 0.000 0.856 212 D CB -0.504 40.292 40.800 -0.006 0.000 0.934 212 D HN 0.635 nan 8.370 nan 0.000 0.453 213 Y N 1.513 121.758 120.300 -0.092 0.000 2.089 213 Y HA -0.178 4.340 4.550 -0.053 0.000 0.282 213 Y C 2.399 178.280 175.900 -0.030 0.000 1.139 213 Y CA 1.967 60.034 58.100 -0.056 0.000 1.123 213 Y CB -0.603 37.815 38.460 -0.069 0.000 0.980 213 Y HN -0.040 nan 8.280 nan 0.000 0.493 214 A N -0.470 122.385 122.820 0.059 0.000 1.958 214 A HA -0.265 4.022 4.320 -0.054 0.000 0.221 214 A C 2.201 179.725 177.584 -0.100 0.000 1.178 214 A CA 2.570 54.600 52.037 -0.011 0.000 0.642 214 A CB -1.470 17.568 19.000 0.063 0.000 0.816 214 A HN 0.581 nan 8.150 nan 0.000 0.453 215 T N 0.241 114.747 114.554 -0.080 0.000 2.614 215 T HA -0.044 4.273 4.350 -0.054 0.000 0.263 215 T C 2.303 176.932 174.700 -0.118 0.000 1.055 215 T CA 2.015 64.071 62.100 -0.074 0.000 1.162 215 T CB -0.734 68.105 68.868 -0.048 0.000 0.863 215 T HN 0.680 nan 8.240 nan 0.000 0.414 216 A N 1.588 124.313 122.820 -0.158 0.000 1.884 216 A HA -0.162 4.126 4.320 -0.054 0.000 0.219 216 A C 2.661 180.118 177.584 -0.212 0.000 1.197 216 A CA 2.637 54.569 52.037 -0.175 0.000 0.637 216 A CB -1.304 17.580 19.000 -0.193 0.000 0.827 216 A HN 0.555 nan 8.150 nan 0.000 0.450 217 V N -2.096 117.608 119.914 -0.350 0.000 2.809 217 V HA 0.096 4.183 4.120 -0.054 0.000 0.256 217 V C 2.293 178.301 176.094 -0.143 0.000 1.080 217 V CA 1.573 63.712 62.300 -0.268 0.000 1.102 217 V CB -1.714 29.889 31.823 -0.367 0.000 0.705 217 V HN 0.477 nan 8.190 nan 0.000 0.475 218 G N 0.243 108.966 108.800 -0.127 0.000 2.501 218 G HA2 -0.129 3.799 3.960 -0.054 0.000 0.220 218 G HA3 -0.129 3.799 3.960 -0.054 0.000 0.220 218 G C 1.343 176.211 174.900 -0.053 0.000 1.114 218 G CA 1.441 46.500 45.100 -0.068 0.000 0.757 218 G HN 0.506 nan 8.290 nan 0.000 0.559 219 V N -0.548 119.328 119.914 -0.064 0.000 2.581 219 V HA 0.188 4.275 4.120 -0.054 0.000 0.240 219 V C 0.417 176.487 176.094 -0.040 0.000 1.054 219 V CA 1.163 63.435 62.300 -0.046 0.000 1.076 219 V CB 0.408 32.203 31.823 -0.046 0.000 0.748 219 V HN 0.308 nan 8.190 nan 0.000 0.474 220 D N -2.369 118.002 120.400 -0.050 0.000 2.756 220 D HA 0.548 5.155 4.640 -0.054 0.000 0.226 220 D C 0.436 176.711 176.300 -0.042 0.000 1.186 220 D CA 0.292 54.271 54.000 -0.036 0.000 0.845 220 D CB 2.354 43.139 40.800 -0.025 0.000 1.610 220 D HN -0.021 nan 8.370 nan 0.000 0.465 221 V N 2.487 122.388 119.914 -0.021 0.000 2.488 221 V HA -0.076 4.012 4.120 -0.054 0.000 0.246 221 V C 1.922 178.019 176.094 0.004 0.000 1.046 221 V CA 2.575 64.869 62.300 -0.009 0.000 1.053 221 V CB -1.598 30.230 31.823 0.009 0.000 0.679 221 V HN 0.706 nan 8.190 nan 0.000 0.458 222 N N 0.346 119.049 118.700 0.006 0.000 2.289 222 N HA -0.156 4.552 4.740 -0.054 0.000 0.184 222 N C 1.869 177.389 175.510 0.018 0.000 1.016 222 N CA 1.465 54.525 53.050 0.017 0.000 0.872 222 N CB -0.664 37.830 38.487 0.012 0.000 0.973 222 N HN 0.685 nan 8.380 nan 0.000 0.433 223 I N -0.056 120.512 120.570 -0.003 0.000 3.102 223 I HA -0.175 3.962 4.170 -0.054 0.000 0.278 223 I C 2.523 178.646 176.117 0.011 0.000 1.316 223 I CA 0.776 62.069 61.300 -0.011 0.000 1.425 223 I CB -0.039 37.931 38.000 -0.050 0.000 1.073 223 I HN 0.562 nan 8.210 nan 0.000 0.503 224 A N 0.126 122.972 122.820 0.044 0.000 1.881 224 A HA -0.128 4.159 4.320 -0.054 0.000 0.210 224 A C 2.399 180.091 177.584 0.180 0.000 1.239 224 A CA 1.229 53.339 52.037 0.122 0.000 0.629 224 A CB -1.110 17.985 19.000 0.158 0.000 0.906 224 A HN 0.401 nan 8.150 nan 0.000 0.460 225 T N -0.945 113.700 114.554 0.152 0.000 2.848 225 T HA -0.098 4.220 4.350 -0.054 0.000 0.269 225 T C -0.397 174.429 174.700 0.211 0.000 1.081 225 T CA 1.707 63.912 62.100 0.175 0.000 1.125 225 T CB -1.099 67.855 68.868 0.144 0.000 0.848 225 T HN 0.392 nan 8.240 nan 0.000 0.503 226 P HA 0.268 nan 4.420 nan 0.000 0.235 226 P C 1.551 178.949 177.300 0.165 0.000 1.177 226 P CA 0.323 63.486 63.100 0.105 0.000 0.785 226 P CB -0.047 31.673 31.700 0.034 0.000 0.885 227 L N -1.065 120.315 121.223 0.262 0.000 2.298 227 L HA 0.163 4.470 4.340 -0.054 0.000 0.209 227 L C 0.964 178.111 176.870 0.460 0.000 1.084 227 L CA 0.399 55.438 54.840 0.331 0.000 0.816 227 L CB 0.422 42.656 42.059 0.291 0.000 0.967 227 L HN -0.194 nan 8.230 nan 0.000 0.460 228 V N 0.941 121.080 119.914 0.376 0.000 2.483 228 V HA 0.334 4.421 4.120 -0.054 0.000 0.297 228 V C -1.801 174.291 176.094 -0.004 0.000 1.027 228 V CA -1.698 60.687 62.300 0.143 0.000 0.855 228 V CB 1.940 33.820 31.823 0.095 0.000 0.995 228 V HN -0.119 nan 8.190 nan 0.000 0.424 229 P HA 0.137 nan 4.420 nan 0.000 0.220 229 P C 0.210 177.343 177.300 -0.279 0.000 1.148 229 P CA 1.382 64.176 63.100 -0.510 0.000 0.803 229 P CB 0.373 31.687 31.700 -0.644 0.000 0.782 230 A N -1.142 121.540 122.820 -0.229 0.000 2.586 230 A HA 0.604 4.891 4.320 -0.054 0.000 0.291 230 A C -1.239 176.283 177.584 -0.103 0.000 1.062 230 A CA -0.864 51.004 52.037 -0.281 0.000 0.666 230 A CB 1.004 19.639 19.000 -0.608 0.000 1.281 230 A HN 0.063 nan 8.150 nan 0.000 0.421 231 R N 0.687 121.184 120.500 -0.006 0.000 2.562 231 R HA 0.761 5.069 4.340 -0.054 0.000 0.298 231 R C -1.582 174.781 176.300 0.104 0.000 0.961 231 R CA -0.596 55.523 56.100 0.031 0.000 0.881 231 R CB 1.436 31.762 30.300 0.042 0.000 1.159 231 R HN 1.033 nan 8.270 nan 0.000 0.450 232 L N 5.519 126.750 121.223 0.014 0.000 2.272 232 L HA 0.479 4.787 4.340 -0.054 0.000 0.289 232 L C -0.908 175.885 176.870 -0.128 0.000 1.032 232 L CA -0.626 54.170 54.840 -0.073 0.000 0.810 232 L CB 1.641 43.483 42.059 -0.362 0.000 1.205 232 L HN 0.614 nan 8.230 nan 0.000 0.422 233 V N 6.213 126.067 119.914 -0.101 0.000 2.532 233 V HA 0.656 4.743 4.120 -0.054 0.000 0.295 233 V C -0.345 175.696 176.094 -0.088 0.000 1.041 233 V CA -0.330 61.926 62.300 -0.072 0.000 0.926 233 V CB 1.650 33.461 31.823 -0.020 0.000 0.992 233 V HN 0.801 nan 8.190 nan 0.000 0.457 234 I N 4.932 125.467 120.570 -0.060 0.000 2.785 234 I HA 0.876 5.013 4.170 -0.054 0.000 0.302 234 I C -0.054 176.063 176.117 0.001 0.000 1.069 234 I CA -0.651 60.622 61.300 -0.045 0.000 1.045 234 I CB 2.153 40.122 38.000 -0.053 0.000 1.236 234 I HN 0.918 nan 8.210 nan 0.000 0.429 235 A N 5.896 128.736 122.820 0.032 0.000 2.398 235 A HA 0.886 5.173 4.320 -0.054 0.000 0.301 235 A C -1.348 176.274 177.584 0.065 0.000 1.041 235 A CA -0.358 51.724 52.037 0.075 0.000 0.711 235 A CB 1.267 20.356 19.000 0.147 0.000 1.240 235 A HN 0.655 nan 8.150 nan 0.000 0.420 236 L N 3.985 125.234 121.223 0.043 0.000 2.492 236 L HA 0.542 4.849 4.340 -0.054 0.000 0.258 236 L C -0.500 176.385 176.870 0.025 0.000 1.028 236 L CA -0.102 54.746 54.840 0.013 0.000 0.900 236 L CB 1.036 43.096 42.059 0.002 0.000 1.191 236 L HN 0.838 nan 8.230 nan 0.000 0.459 237 L N -1.498 119.747 121.223 0.037 0.000 2.194 237 L HA 0.779 5.086 4.340 -0.054 0.000 0.248 237 L C -0.649 176.235 176.870 0.023 0.000 1.071 237 L CA -0.811 54.051 54.840 0.037 0.000 0.901 237 L CB 1.764 43.858 42.059 0.058 0.000 1.497 237 L HN 0.280 nan 8.230 nan 0.000 0.442 238 D N -0.397 120.017 120.400 0.023 0.000 3.068 238 D HA -0.123 4.485 4.640 -0.054 0.000 0.218 238 D C 0.527 176.830 176.300 0.005 0.000 1.145 238 D CA 1.207 55.215 54.000 0.014 0.000 0.896 238 D CB -1.306 39.502 40.800 0.012 0.000 1.105 238 D HN 1.051 nan 8.370 nan 0.000 0.423 239 G N -0.003 108.801 108.800 0.007 0.000 2.486 239 G HA2 0.409 4.336 3.960 -0.054 0.000 0.272 239 G HA3 0.409 4.336 3.960 -0.054 0.000 0.272 239 G C 0.866 175.770 174.900 0.007 0.000 1.426 239 G CA 0.615 45.718 45.100 0.006 0.000 1.058 239 G HN 0.488 nan 8.290 nan 0.000 0.531 240 S N -2.681 113.023 115.700 0.007 0.000 2.911 240 S HA 0.390 4.827 4.470 -0.054 0.000 0.261 240 S C 0.241 174.845 174.600 0.007 0.000 1.021 240 S CA 0.575 58.779 58.200 0.006 0.000 1.222 240 S CB 0.050 63.254 63.200 0.006 0.000 1.171 240 S HN 1.040 nan 8.310 nan 0.000 0.669 241 S N 0.033 115.738 115.700 0.008 0.000 2.570 241 S HA 0.677 5.115 4.470 -0.054 0.000 0.286 241 S C 0.332 174.937 174.600 0.009 0.000 1.099 241 S CA -0.263 57.942 58.200 0.008 0.000 0.913 241 S CB 1.840 65.046 63.200 0.009 0.000 1.085 241 S HN 0.123 nan 8.310 nan 0.000 0.480 242 S N 1.353 117.058 115.700 0.008 0.000 2.524 242 S HA 0.134 4.571 4.470 -0.054 0.000 0.216 242 S C 0.282 174.887 174.600 0.009 0.000 0.987 242 S CA 0.218 58.423 58.200 0.008 0.000 0.909 242 S CB -0.010 63.194 63.200 0.007 0.000 0.781 242 S HN 0.883 nan 8.310 nan 0.000 0.521 243 T N 2.379 116.939 114.554 0.009 0.000 2.910 243 T HA 0.681 4.999 4.350 -0.054 0.000 0.323 243 T C 0.151 174.858 174.700 0.012 0.000 1.091 243 T CA -0.625 61.481 62.100 0.010 0.000 0.960 243 T CB 0.896 69.770 68.868 0.009 0.000 1.024 243 T HN 0.277 nan 8.240 nan 0.000 0.509 244 A N 3.027 125.855 122.820 0.013 0.000 2.573 244 A HA 0.135 4.422 4.320 -0.054 0.000 0.264 244 A C 0.405 177.999 177.584 0.017 0.000 0.934 244 A CA 0.005 52.052 52.037 0.016 0.000 0.956 244 A CB -0.314 18.696 19.000 0.017 0.000 0.798 244 A HN 0.819 nan 8.150 nan 0.000 0.439 245 V N 4.273 124.199 119.914 0.020 0.000 2.326 245 V HA 0.493 4.580 4.120 -0.054 0.000 0.281 245 V C 0.913 177.024 176.094 0.030 0.000 1.015 245 V CA -0.086 62.227 62.300 0.022 0.000 0.823 245 V CB 0.918 32.753 31.823 0.020 0.000 1.009 245 V HN 1.501 nan 8.190 nan 0.000 0.436 246 A N 4.376 127.214 122.820 0.030 0.000 2.603 246 A HA 0.444 4.732 4.320 -0.054 0.000 0.235 246 A C 1.181 178.797 177.584 0.054 0.000 1.035 246 A CA 1.020 53.080 52.037 0.039 0.000 0.755 246 A CB 0.346 19.363 19.000 0.028 0.000 0.954 246 A HN 1.359 nan 8.150 nan 0.000 0.511 247 A N 1.982 124.853 122.820 0.085 0.000 1.971 247 A HA 0.656 4.943 4.320 -0.054 0.000 0.200 247 A C 1.171 178.845 177.584 0.151 0.000 1.658 247 A CA 1.401 53.520 52.037 0.136 0.000 0.962 247 A CB -0.133 18.975 19.000 0.180 0.000 1.053 247 A HN 2.095 nan 8.150 nan 0.000 0.533 248 G N -0.700 108.168 108.800 0.113 0.000 2.635 248 G HA2 0.555 4.482 3.960 -0.054 0.000 0.194 248 G HA3 0.555 4.482 3.960 -0.054 0.000 0.194 248 G C -1.398 173.416 174.900 -0.143 0.000 1.198 248 G CA -0.181 44.829 45.100 -0.150 0.000 0.972 248 G HN 0.655 nan 8.290 nan 0.000 0.520 249 R N -1.074 119.244 120.500 -0.302 0.000 2.716 249 R HA 0.622 4.930 4.340 -0.054 0.000 0.271 249 R C -1.461 174.785 176.300 -0.091 0.000 1.028 249 R CA -0.947 55.078 56.100 -0.124 0.000 0.883 249 R CB 1.458 31.717 30.300 -0.067 0.000 1.250 249 R HN 0.434 nan 8.270 nan 0.000 0.465 250 I N 1.568 122.086 120.570 -0.087 0.000 2.362 250 I HA 0.366 4.503 4.170 -0.054 0.000 0.289 250 I C -1.073 174.955 176.117 -0.149 0.000 0.994 250 I CA -0.957 60.362 61.300 0.032 0.000 1.158 250 I CB 1.118 39.203 38.000 0.141 0.000 1.315 250 I HN 0.454 nan 8.210 nan 0.000 0.451 251 Y N 4.722 125.026 120.300 0.006 0.000 2.328 251 Y HA 0.312 4.827 4.550 -0.058 0.000 0.337 251 Y C 0.292 176.116 175.900 -0.128 0.000 0.966 251 Y CA -0.443 57.622 58.100 -0.058 0.000 1.136 251 Y CB 1.704 40.114 38.460 -0.084 0.000 1.170 251 Y HN 0.567 nan 8.280 nan 0.000 0.470 252 C N 3.087 122.310 119.300 -0.128 0.000 2.452 252 C HA 0.677 5.104 4.460 -0.054 0.000 0.379 252 C C 0.055 174.889 174.990 -0.260 0.000 1.275 252 C CA 0.052 58.843 59.018 -0.378 0.000 2.056 252 C CB -0.606 26.837 27.740 -0.495 0.000 2.506 252 C HN 0.874 nan 8.230 nan 0.000 0.560 253 T N 6.017 120.385 114.554 -0.310 0.000 2.864 253 T HA 0.506 4.824 4.350 -0.054 0.000 0.299 253 T C -1.147 173.391 174.700 -0.270 0.000 1.011 253 T CA -0.041 61.848 62.100 -0.351 0.000 0.975 253 T CB 0.375 69.099 68.868 -0.241 0.000 0.962 253 T HN 0.670 nan 8.240 nan 0.000 0.448 254 Y N -0.075 120.168 120.300 -0.094 0.000 2.549 254 Y HA 0.870 5.381 4.550 -0.065 0.000 0.339 254 Y C -0.054 175.903 175.900 0.094 0.000 1.053 254 Y CA -1.295 56.796 58.100 -0.016 0.000 1.105 254 Y CB 1.058 39.594 38.460 0.127 0.000 1.258 254 Y HN 0.288 nan 8.280 nan 0.000 0.478 255 T N 4.112 118.873 114.554 0.345 0.000 2.824 255 T HA 0.622 4.939 4.350 -0.054 0.000 0.282 255 T C -1.288 173.625 174.700 0.355 0.000 0.993 255 T CA -0.536 61.737 62.100 0.288 0.000 0.967 255 T CB 1.105 70.064 68.868 0.150 0.000 0.960 255 T HN 0.772 nan 8.240 nan 0.000 0.441 256 I N 2.205 122.925 120.570 0.251 0.000 2.722 256 I HA 0.401 4.539 4.170 -0.054 0.000 0.295 256 I C -1.375 174.753 176.117 0.018 0.000 1.161 256 I CA -0.759 60.613 61.300 0.120 0.000 1.032 256 I CB 2.216 40.205 38.000 -0.020 0.000 1.244 256 I HN 0.555 nan 8.210 nan 0.000 0.421 257 Q N 7.268 127.074 119.800 0.010 0.000 2.316 257 Q HA 0.604 4.911 4.340 -0.054 0.000 0.264 257 Q C -1.369 174.670 176.000 0.064 0.000 0.987 257 Q CA -0.702 55.126 55.803 0.042 0.000 0.852 257 Q CB 2.898 31.716 28.738 0.134 0.000 1.287 257 Q HN 0.555 nan 8.270 nan 0.000 0.448 258 M N 4.103 123.626 119.600 -0.128 0.000 2.197 258 M HA 0.512 4.960 4.480 -0.054 0.000 0.301 258 M C -0.689 175.515 176.300 -0.159 0.000 0.987 258 M CA -0.572 54.569 55.300 -0.265 0.000 0.921 258 M CB 1.783 33.793 32.600 -0.983 0.000 1.569 258 M HN 0.588 nan 8.290 nan 0.000 0.431 259 I N -0.480 120.118 120.570 0.047 0.000 2.910 259 I HA 0.623 4.760 4.170 -0.054 0.000 0.310 259 I C -0.853 175.402 176.117 0.231 0.000 1.043 259 I CA -0.514 60.847 61.300 0.102 0.000 1.053 259 I CB 2.101 39.949 38.000 -0.254 0.000 1.242 259 I HN 0.865 nan 8.210 nan 0.000 0.452 260 E N 0.879 121.174 120.200 0.159 0.000 2.663 260 E HA -0.081 4.237 4.350 -0.054 0.000 0.190 260 E C -2.465 174.121 176.600 -0.022 0.000 1.367 260 E CA -0.263 56.155 56.400 0.030 0.000 0.699 260 E CB -1.345 28.339 29.700 -0.026 0.000 1.132 260 E HN 0.550 nan 8.360 nan 0.000 0.402 261 P HA -0.009 nan 4.420 nan 0.000 0.265 261 P C -0.354 176.790 177.300 -0.260 0.000 1.187 261 P CA 0.515 63.362 63.100 -0.421 0.000 0.766 261 P CB 1.051 32.505 31.700 -0.411 0.000 0.820 262 T N 1.421 115.805 114.554 -0.284 0.000 2.889 262 T HA 0.610 4.927 4.350 -0.054 0.000 0.315 262 T C -1.289 173.297 174.700 -0.190 0.000 1.291 262 T CA -0.541 61.453 62.100 -0.178 0.000 1.028 262 T CB 0.756 69.556 68.868 -0.114 0.000 1.235 262 T HN 0.265 nan 8.240 nan 0.000 0.491 263 A N 2.783 125.522 122.820 -0.136 0.000 2.454 263 A HA 0.576 4.863 4.320 -0.054 0.000 0.260 263 A C 0.885 178.406 177.584 -0.105 0.000 1.106 263 A CA -0.144 51.821 52.037 -0.120 0.000 0.780 263 A CB -0.308 18.640 19.000 -0.086 0.000 1.044 263 A HN 0.984 nan 8.150 nan 0.000 0.498 264 S N 0.000 115.630 115.700 -0.116 0.000 2.498 264 S HA 0.000 4.437 4.470 -0.054 0.000 0.327 264 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 264 S CB 0.000 63.130 63.200 -0.116 0.000 0.593 264 S HN 0.000 nan 8.310 nan 0.000 0.517