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 2pn8_1_F DATA FIRST_RESID 79 DATA SEQUENCE YFQSMPAPYW EGTAVIDGEF KELKLTDYRG KYLVFFFYPL DFTFVCPTEI DATA SEQUENCE IAFGDRLEEF RSINTEVVAC SVDSQFTHLA WINTPRRQGG LGPIRIPLLS DATA SEQUENCE DLTHQISKDY GVYLEDSGHT LRGLFIIDDK GILRQITLND LPVGRSVDET DATA SEQUENCE LRLVQAFQYT DKHGEVCPAG WKPGSETIIP DPAGKLKYFD K 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 175.615 175.900 -0.475 0.000 1.272 79 Y CA 0.000 57.989 58.100 -0.186 0.000 1.940 79 Y CB 0.000 38.382 38.460 -0.130 0.000 1.050 80 F N 0.841 120.801 119.950 0.018 0.000 2.650 80 F HA 0.678 5.205 4.527 -0.000 0.000 0.320 80 F C 0.133 175.946 175.800 0.021 0.000 1.091 80 F CA -1.408 56.602 58.000 0.017 0.000 0.962 80 F CB 2.323 41.329 39.000 0.011 0.000 1.363 80 F HN 0.691 nan 8.300 nan 0.000 0.482 81 Q N 0.216 120.157 119.800 0.234 0.000 2.293 81 Q HA 0.318 4.657 4.340 -0.000 0.000 0.251 81 Q C -0.301 175.769 176.000 0.116 0.000 0.930 81 Q CA 0.140 56.026 55.803 0.138 0.000 0.893 81 Q CB 1.054 29.859 28.738 0.111 0.000 1.215 81 Q HN 0.815 nan 8.270 nan 0.000 0.425 82 S N -0.538 115.212 115.700 0.083 0.000 3.797 82 S HA -0.209 4.261 4.470 -0.000 0.000 0.374 82 S C -0.068 174.556 174.600 0.039 0.000 0.970 82 S CA 0.647 58.878 58.200 0.050 0.000 1.177 82 S CB -2.007 61.217 63.200 0.040 0.000 0.891 82 S HN 0.723 nan 8.310 nan 0.000 0.491 83 M N 0.234 119.867 119.600 0.053 0.000 2.216 83 M HA 0.697 5.177 4.480 -0.000 0.000 0.356 83 M C -2.254 174.055 176.300 0.014 0.000 1.205 83 M CA -1.872 53.453 55.300 0.042 0.000 1.122 83 M CB -0.522 32.124 32.600 0.076 0.000 1.571 83 M HN 0.059 nan 8.290 nan 0.000 0.464 84 P HA 0.469 nan 4.420 nan 0.000 0.271 84 P C -0.203 177.088 177.300 -0.015 0.000 1.216 84 P CA -0.210 62.881 63.100 -0.015 0.000 0.776 84 P CB 0.380 32.065 31.700 -0.025 0.000 0.881 85 A N 5.240 128.061 122.820 0.002 0.000 2.520 85 A HA 0.286 4.606 4.320 -0.000 0.000 0.245 85 A C -1.939 175.629 177.584 -0.026 0.000 1.072 85 A CA -0.824 51.221 52.037 0.014 0.000 0.761 85 A CB -1.419 17.662 19.000 0.135 0.000 1.004 85 A HN 0.419 nan 8.150 nan 0.000 0.499 86 P HA 0.028 nan 4.420 nan 0.000 0.265 86 P C -0.358 177.021 177.300 0.130 0.000 1.193 86 P CA 0.286 63.335 63.100 -0.086 0.000 0.765 86 P CB 0.129 31.634 31.700 -0.324 0.000 0.823 87 Y N 4.890 125.186 120.300 -0.007 0.000 2.702 87 Y HA 0.180 4.730 4.550 -0.000 0.000 0.336 87 Y C 0.024 175.988 175.900 0.108 0.000 1.235 87 Y CA 0.338 58.400 58.100 -0.063 0.000 1.492 87 Y CB 0.241 38.655 38.460 -0.076 0.000 1.308 87 Y HN 0.419 nan 8.280 nan 0.000 0.589 88 W N 5.525 126.364 121.300 -0.767 0.000 3.083 88 W HA 0.610 5.270 4.660 -0.000 0.000 0.333 88 W C -1.865 174.102 176.519 -0.920 0.000 1.217 88 W CA -0.980 55.996 57.345 -0.615 0.000 1.170 88 W CB 1.181 30.467 29.460 -0.290 0.000 1.437 88 W HN 0.706 nan 8.180 nan 0.000 0.557 89 E N 1.412 121.590 120.200 -0.037 0.000 2.372 89 E HA 0.781 5.131 4.350 -0.000 0.000 0.279 89 E C -0.714 175.998 176.600 0.186 0.000 0.946 89 E CA -0.890 55.553 56.400 0.071 0.000 0.769 89 E CB 2.214 31.924 29.700 0.017 0.000 1.230 89 E HN 0.880 nan 8.360 nan 0.000 0.442 90 G N 0.552 109.459 108.800 0.179 0.000 2.340 90 G HA2 0.364 4.324 3.960 -0.000 0.000 0.299 90 G HA3 0.364 4.324 3.960 -0.000 0.000 0.299 90 G C -1.280 173.660 174.900 0.065 0.000 1.291 90 G CA -0.694 44.460 45.100 0.091 0.000 0.841 90 G HN 0.411 nan 8.290 nan 0.000 0.500 91 T N 0.886 115.441 114.554 0.002 0.000 2.771 91 T HA 0.657 5.007 4.350 -0.000 0.000 0.291 91 T C 0.359 175.050 174.700 -0.014 0.000 0.954 91 T CA 0.643 62.726 62.100 -0.028 0.000 1.045 91 T CB 1.114 69.899 68.868 -0.137 0.000 0.917 91 T HN 1.176 nan 8.240 nan 0.000 0.484 92 A N 3.006 125.854 122.820 0.046 0.000 2.354 92 A HA 0.772 5.092 4.320 -0.000 0.000 0.321 92 A C -0.433 177.237 177.584 0.143 0.000 1.125 92 A CA -0.731 51.354 52.037 0.079 0.000 0.799 92 A CB 1.191 20.239 19.000 0.080 0.000 1.293 92 A HN 0.642 nan 8.150 nan 0.000 0.452 93 V N 2.228 122.244 119.914 0.170 0.000 2.385 93 V HA 0.391 4.511 4.120 -0.000 0.000 0.269 93 V C -0.383 175.770 176.094 0.098 0.000 1.043 93 V CA 0.221 62.644 62.300 0.206 0.000 0.906 93 V CB 0.207 32.178 31.823 0.247 0.000 0.995 93 V HN 0.607 nan 8.190 nan 0.000 0.467 94 I N 3.625 124.244 120.570 0.081 0.000 2.478 94 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 94 I C 0.054 176.184 176.117 0.021 0.000 1.042 94 I CA -0.598 60.730 61.300 0.046 0.000 1.067 94 I CB 1.786 39.819 38.000 0.055 0.000 1.233 94 I HN 0.636 nan 8.210 nan 0.000 0.431 95 D N 5.329 125.734 120.400 0.009 0.000 2.692 95 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 95 D C 1.159 177.447 176.300 -0.020 0.000 1.172 95 D CA 1.724 55.721 54.000 -0.005 0.000 0.636 95 D CB -0.637 40.162 40.800 -0.002 0.000 1.028 95 D HN 1.122 nan 8.370 nan 0.000 0.419 96 G N -0.472 108.316 108.800 -0.020 0.000 2.168 96 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 96 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 96 G C 0.196 175.020 174.900 -0.128 0.000 0.977 96 G CA 0.727 45.798 45.100 -0.048 0.000 0.659 96 G HN 0.596 nan 8.290 nan 0.000 0.533 97 E N -0.957 119.178 120.200 -0.108 0.000 2.299 97 E HA 0.644 4.994 4.350 -0.000 0.000 0.265 97 E C -0.735 175.833 176.600 -0.054 0.000 0.911 97 E CA -1.121 55.161 56.400 -0.196 0.000 0.789 97 E CB 0.987 30.626 29.700 -0.101 0.000 1.246 97 E HN 0.024 nan 8.360 nan 0.000 0.427 98 F N 1.651 121.579 119.950 -0.035 0.000 2.420 98 F HA 0.372 4.899 4.527 -0.000 0.000 0.352 98 F C 0.456 176.241 175.800 -0.025 0.000 1.108 98 F CA -0.613 57.354 58.000 -0.054 0.000 1.162 98 F CB 0.427 39.361 39.000 -0.111 0.000 1.118 98 F HN -0.035 nan 8.300 nan 0.000 0.510 99 K N 1.956 122.463 120.400 0.178 0.000 2.469 99 K HA 0.312 4.632 4.320 -0.000 0.000 0.254 99 K C -0.649 176.003 176.600 0.085 0.000 0.939 99 K CA -0.917 55.432 56.287 0.103 0.000 0.812 99 K CB 2.383 34.929 32.500 0.076 0.000 1.301 99 K HN 0.401 nan 8.250 nan 0.000 0.433 100 E N 1.661 121.901 120.200 0.066 0.000 2.316 100 E HA 0.237 4.587 4.350 -0.000 0.000 0.275 100 E C -0.527 176.117 176.600 0.073 0.000 1.029 100 E CA -0.575 55.864 56.400 0.065 0.000 0.871 100 E CB 0.770 30.500 29.700 0.050 0.000 1.022 100 E HN 0.268 nan 8.360 nan 0.000 0.418 101 L N 2.843 124.137 121.223 0.118 0.000 2.408 101 L HA 0.415 4.755 4.340 -0.000 0.000 0.268 101 L C -0.939 176.020 176.870 0.149 0.000 0.986 101 L CA -0.382 54.558 54.840 0.167 0.000 0.820 101 L CB 1.541 43.775 42.059 0.291 0.000 1.303 101 L HN 0.329 nan 8.230 nan 0.000 0.411 102 K N 3.525 123.859 120.400 -0.110 0.000 2.426 102 K HA 0.335 4.655 4.320 -0.000 0.000 0.251 102 K C 0.185 176.204 176.600 -0.969 0.000 0.941 102 K CA -0.868 55.122 56.287 -0.495 0.000 0.808 102 K CB 2.381 34.756 32.500 -0.209 0.000 1.265 102 K HN 0.504 nan 8.250 nan 0.000 0.432 103 L N 2.144 122.319 121.223 -1.746 0.000 2.042 103 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 103 L C 1.968 178.540 176.870 -0.497 0.000 1.076 103 L CA 2.426 56.379 54.840 -1.479 0.000 0.749 103 L CB -0.761 40.370 42.059 -1.547 0.000 0.893 103 L HN 0.949 nan 8.230 nan 0.000 0.432 104 T N -4.387 109.975 114.554 -0.320 0.000 3.007 104 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 104 T C 1.474 176.082 174.700 -0.153 0.000 1.107 104 T CA 0.946 62.967 62.100 -0.132 0.000 1.118 104 T CB -0.698 68.157 68.868 -0.023 0.000 0.889 104 T HN 0.332 nan 8.240 nan 0.000 0.506 105 D N 0.777 121.034 120.400 -0.239 0.000 2.309 105 D HA -0.052 4.588 4.640 -0.000 0.000 0.212 105 D C 0.808 176.824 176.300 -0.474 0.000 0.968 105 D CA 0.981 54.770 54.000 -0.351 0.000 0.882 105 D CB -0.267 40.252 40.800 -0.468 0.000 0.918 105 D HN 0.600 nan 8.370 nan 0.000 0.503 106 Y N 0.009 120.230 120.300 -0.131 0.000 2.458 106 Y HA 0.160 4.710 4.550 -0.000 0.000 0.256 106 Y C 0.899 176.761 175.900 -0.064 0.000 1.159 106 Y CA -0.468 57.587 58.100 -0.075 0.000 1.261 106 Y CB 0.287 38.705 38.460 -0.071 0.000 1.119 106 Y HN -0.340 nan 8.280 nan 0.000 0.524 107 R N 0.689 121.194 120.500 0.008 0.000 2.638 107 R HA 0.093 4.433 4.340 -0.000 0.000 0.268 107 R C 1.337 177.642 176.300 0.009 0.000 1.006 107 R CA 1.047 57.143 56.100 -0.006 0.000 1.088 107 R CB -0.228 30.051 30.300 -0.036 0.000 0.950 107 R HN 0.627 nan 8.270 nan 0.000 0.419 108 G N 1.534 110.345 108.800 0.019 0.000 2.217 108 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 108 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 108 G C -0.017 174.936 174.900 0.087 0.000 0.990 108 G CA 0.339 45.463 45.100 0.040 0.000 0.627 108 G HN 0.490 nan 8.290 nan 0.000 0.522 109 K N -0.694 119.776 120.400 0.116 0.000 2.435 109 K HA 0.567 4.887 4.320 -0.000 0.000 0.251 109 K C -0.846 175.876 176.600 0.203 0.000 0.954 109 K CA -1.056 55.348 56.287 0.194 0.000 0.820 109 K CB 1.684 34.316 32.500 0.220 0.000 1.292 109 K HN 0.018 nan 8.250 nan 0.000 0.436 110 Y N 1.206 121.582 120.300 0.127 0.000 2.480 110 Y HA 0.133 4.683 4.550 -0.000 0.000 0.338 110 Y C -0.037 175.935 175.900 0.121 0.000 1.220 110 Y CA 0.153 58.329 58.100 0.127 0.000 1.430 110 Y CB 0.447 39.001 38.460 0.158 0.000 1.311 110 Y HN 0.300 nan 8.280 nan 0.000 0.575 111 L N 3.551 124.867 121.223 0.156 0.000 2.409 111 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 111 L C -1.489 175.447 176.870 0.109 0.000 0.980 111 L CA -0.716 54.152 54.840 0.048 0.000 0.826 111 L CB 1.649 43.640 42.059 -0.113 0.000 1.268 111 L HN 0.317 nan 8.230 nan 0.000 0.407 112 V N 5.951 125.898 119.914 0.055 0.000 2.353 112 V HA 0.295 4.414 4.120 -0.000 0.000 0.264 112 V C -0.574 175.547 176.094 0.044 0.000 1.049 112 V CA -0.199 62.126 62.300 0.043 0.000 0.896 112 V CB 0.562 32.302 31.823 -0.139 0.000 1.025 112 V HN 0.603 nan 8.190 nan 0.000 0.475 113 F N 8.785 128.714 119.950 -0.035 0.000 2.375 113 F HA 0.745 5.272 4.527 -0.000 0.000 0.361 113 F C -0.628 175.146 175.800 -0.044 0.000 1.117 113 F CA -1.981 55.916 58.000 -0.171 0.000 1.037 113 F CB 1.008 39.910 39.000 -0.164 0.000 1.192 113 F HN 0.440 nan 8.300 nan 0.000 0.452 114 F N 4.845 124.372 119.950 -0.706 0.000 2.551 114 F HA 0.781 5.308 4.527 -0.000 0.000 0.316 114 F C -2.056 173.334 175.800 -0.684 0.000 1.089 114 F CA -1.759 55.927 58.000 -0.524 0.000 0.915 114 F CB 0.868 39.681 39.000 -0.311 0.000 1.186 114 F HN 0.174 nan 8.300 nan 0.000 0.456 115 F N 3.003 122.806 119.950 -0.244 0.000 2.425 115 F HA 0.585 5.112 4.527 -0.000 0.000 0.331 115 F C -0.419 175.427 175.800 0.076 0.000 1.085 115 F CA -0.894 56.945 58.000 -0.268 0.000 1.028 115 F CB 1.425 40.297 39.000 -0.214 0.000 1.177 115 F HN 0.604 nan 8.300 nan 0.000 0.487 116 Y N 0.796 121.172 120.300 0.125 0.000 2.512 116 Y HA 0.600 5.150 4.550 -0.000 0.000 0.348 116 Y C -2.645 173.309 175.900 0.090 0.000 0.990 116 Y CA -3.219 54.974 58.100 0.154 0.000 1.033 116 Y CB 0.729 39.297 38.460 0.180 0.000 1.259 116 Y HN 0.235 nan 8.280 nan 0.000 0.461 117 P HA -0.137 nan 4.420 nan 0.000 0.211 117 P C -0.656 176.500 177.300 -0.241 0.000 1.181 117 P CA 1.868 64.897 63.100 -0.120 0.000 0.929 117 P CB 0.298 31.869 31.700 -0.216 0.000 0.789 118 L N -2.522 118.633 121.223 -0.113 0.000 2.549 118 L HA 0.289 4.629 4.340 -0.000 0.000 0.259 118 L C -0.883 175.858 176.870 -0.215 0.000 0.934 118 L CA -1.137 53.598 54.840 -0.176 0.000 0.865 118 L CB 2.192 44.084 42.059 -0.279 0.000 1.352 118 L HN -0.235 nan 8.230 nan 0.000 0.410 119 D N 1.672 121.853 120.400 -0.366 0.000 2.400 119 D HA 0.228 4.868 4.640 -0.000 0.000 0.238 119 D C 0.250 175.919 176.300 -1.051 0.000 1.157 119 D CA 0.655 53.887 54.000 -1.280 0.000 0.889 119 D CB 0.260 40.559 40.800 -0.835 0.000 1.199 119 D HN 0.385 nan 8.370 nan 0.000 0.436 120 F N -1.987 116.968 119.950 -1.659 0.000 3.018 120 F HA -0.285 4.242 4.527 -0.000 0.000 0.287 120 F C 1.285 176.748 175.800 -0.561 0.000 0.813 120 F CA 0.915 58.473 58.000 -0.736 0.000 1.209 120 F CB -2.325 36.393 39.000 -0.471 0.000 1.321 120 F HN 0.411 nan 8.300 nan 0.000 0.477 121 T N -3.869 110.365 114.554 -0.534 0.000 2.765 121 T HA 0.755 5.105 4.350 -0.000 0.000 0.251 121 T C 0.808 175.073 174.700 -0.725 0.000 1.027 121 T CA 0.288 61.767 62.100 -1.036 0.000 1.030 121 T CB 0.776 69.166 68.868 -0.797 0.000 1.935 121 T HN -0.122 nan 8.240 nan 0.000 0.563 122 F N -0.835 119.180 119.950 0.107 0.000 2.495 122 F HA 0.405 4.932 4.527 -0.000 0.000 0.271 122 F C 2.576 178.433 175.800 0.095 0.000 0.889 122 F CA -0.269 57.791 58.000 0.099 0.000 1.129 122 F CB -0.820 38.220 39.000 0.067 0.000 1.169 122 F HN 0.230 nan 8.300 nan 0.000 0.781 123 V N -0.244 119.826 119.914 0.260 0.000 2.453 123 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 123 V C 2.319 178.491 176.094 0.129 0.000 1.048 123 V CA 1.554 63.952 62.300 0.163 0.000 1.049 123 V CB -0.869 31.040 31.823 0.144 0.000 0.672 123 V HN 0.557 nan 8.190 nan 0.000 0.457 124 C N 0.694 120.082 119.300 0.146 0.000 2.376 124 C HA -0.137 4.323 4.460 -0.000 0.000 0.275 124 C C 0.820 175.841 174.990 0.050 0.000 1.200 124 C CA 1.793 60.892 59.018 0.136 0.000 1.756 124 C CB -2.231 25.641 27.740 0.220 0.000 2.050 124 C HN 0.510 nan 8.230 nan 0.000 0.460 125 P HA -0.123 nan 4.420 nan 0.000 0.217 125 P C 1.544 178.783 177.300 -0.102 0.000 1.150 125 P CA 2.944 65.984 63.100 -0.100 0.000 0.832 125 P CB -0.528 31.173 31.700 0.001 0.000 0.787 126 T N -2.069 112.477 114.554 -0.014 0.000 2.788 126 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 126 T C 1.792 176.471 174.700 -0.035 0.000 1.044 126 T CA 1.215 63.302 62.100 -0.022 0.000 1.139 126 T CB -0.858 68.015 68.868 0.009 0.000 0.867 126 T HN 0.206 nan 8.240 nan 0.000 0.454 127 E N 0.771 120.968 120.200 -0.004 0.000 2.046 127 E HA 0.051 4.401 4.350 -0.000 0.000 0.190 127 E C 2.259 178.927 176.600 0.114 0.000 0.982 127 E CA 1.145 57.556 56.400 0.018 0.000 0.800 127 E CB -0.273 29.457 29.700 0.051 0.000 0.756 127 E HN 0.538 nan 8.360 nan 0.000 0.449 128 I N 1.114 121.731 120.570 0.078 0.000 2.179 128 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 128 I C 2.366 178.499 176.117 0.027 0.000 1.088 128 I CA 1.133 62.488 61.300 0.091 0.000 1.357 128 I CB -0.182 37.676 38.000 -0.237 0.000 1.051 128 I HN 0.097 nan 8.210 nan 0.000 0.409 129 I N 0.527 121.052 120.570 -0.076 0.000 2.252 129 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 129 I C 2.779 178.873 176.117 -0.039 0.000 1.102 129 I CA 1.191 62.443 61.300 -0.080 0.000 1.385 129 I CB -0.442 37.488 38.000 -0.117 0.000 1.064 129 I HN 0.188 nan 8.210 nan 0.000 0.414 130 A N 0.881 123.665 122.820 -0.060 0.000 1.877 130 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 130 A C 2.083 179.587 177.584 -0.132 0.000 1.186 130 A CA 1.601 53.558 52.037 -0.133 0.000 0.620 130 A CB -0.965 17.891 19.000 -0.240 0.000 0.822 130 A HN 0.300 nan 8.150 nan 0.000 0.443 131 F N 0.254 120.175 119.950 -0.048 0.000 2.075 131 F HA -0.010 4.517 4.527 -0.000 0.000 0.297 131 F C 2.724 178.534 175.800 0.018 0.000 1.113 131 F CA 1.319 59.303 58.000 -0.026 0.000 1.218 131 F CB -0.981 37.956 39.000 -0.105 0.000 0.984 131 F HN 0.276 nan 8.300 nan 0.000 0.472 132 G N -0.457 108.451 108.800 0.181 0.000 2.440 132 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 132 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 132 G C 1.226 176.170 174.900 0.074 0.000 1.154 132 G CA 1.264 46.421 45.100 0.094 0.000 0.767 132 G HN 0.234 nan 8.290 nan 0.000 0.552 133 D N 0.081 120.507 120.400 0.043 0.000 2.310 133 D HA 0.011 4.651 4.640 -0.000 0.000 0.212 133 D C 2.149 178.479 176.300 0.050 0.000 0.965 133 D CA 0.516 54.531 54.000 0.026 0.000 0.879 133 D CB 0.001 40.797 40.800 -0.007 0.000 0.921 133 D HN 0.296 nan 8.370 nan 0.000 0.510 134 R N 0.021 120.577 120.500 0.094 0.000 2.586 134 R HA 0.169 4.509 4.340 -0.000 0.000 0.336 134 R C 1.332 177.792 176.300 0.267 0.000 1.060 134 R CA -0.243 55.936 56.100 0.132 0.000 1.079 134 R CB 0.305 30.665 30.300 0.100 0.000 1.317 134 R HN 0.009 nan 8.270 nan 0.000 0.568 135 L N 1.485 122.859 121.223 0.251 0.000 2.127 135 L HA -0.171 4.168 4.340 -0.000 0.000 0.211 135 L C 1.735 178.785 176.870 0.300 0.000 1.089 135 L CA 1.924 56.953 54.840 0.316 0.000 0.757 135 L CB -0.050 42.119 42.059 0.184 0.000 0.899 135 L HN 0.105 nan 8.230 nan 0.000 0.434 136 E N -0.075 120.232 120.200 0.178 0.000 2.268 136 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 136 E C 1.995 178.648 176.600 0.088 0.000 0.995 136 E CA 1.030 57.503 56.400 0.122 0.000 0.836 136 E CB -0.156 29.587 29.700 0.072 0.000 0.763 136 E HN 0.685 nan 8.360 nan 0.000 0.491 137 E N -0.494 119.737 120.200 0.050 0.000 2.268 137 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 137 E C 1.460 177.893 176.600 -0.279 0.000 0.995 137 E CA 0.639 56.958 56.400 -0.135 0.000 0.836 137 E CB -0.091 29.465 29.700 -0.240 0.000 0.763 137 E HN 0.254 nan 8.360 nan 0.000 0.491 138 F N 0.179 120.188 119.950 0.099 0.000 2.274 138 F HA 0.114 4.641 4.527 -0.000 0.000 0.288 138 F C 2.357 178.222 175.800 0.108 0.000 1.069 138 F CA 0.275 58.346 58.000 0.119 0.000 1.343 138 F CB -0.120 38.976 39.000 0.159 0.000 1.089 138 F HN -0.221 nan 8.300 nan 0.000 0.517 139 R N 0.473 121.146 120.500 0.288 0.000 2.127 139 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 139 R C 2.193 178.572 176.300 0.132 0.000 1.134 139 R CA 1.648 57.864 56.100 0.193 0.000 0.975 139 R CB -0.813 29.582 30.300 0.159 0.000 0.865 139 R HN 0.357 nan 8.270 nan 0.000 0.447 140 S N 0.918 116.676 115.700 0.097 0.000 2.515 140 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 140 S C 1.507 176.140 174.600 0.056 0.000 0.987 140 S CA 0.526 58.763 58.200 0.061 0.000 0.936 140 S CB -0.354 62.867 63.200 0.033 0.000 0.766 140 S HN 0.496 nan 8.310 nan 0.000 0.528 141 I N -2.027 118.584 120.570 0.069 0.000 3.283 141 I HA 0.515 4.685 4.170 -0.000 0.000 0.342 141 I C 0.083 176.262 176.117 0.103 0.000 1.510 141 I CA -0.658 60.680 61.300 0.063 0.000 1.006 141 I CB -0.656 37.359 38.000 0.024 0.000 1.596 141 I HN 0.065 nan 8.210 nan 0.000 0.509 142 N N 1.316 120.092 118.700 0.127 0.000 2.735 142 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 142 N C -0.915 174.730 175.510 0.226 0.000 1.083 142 N CA 1.461 54.605 53.050 0.157 0.000 0.703 142 N CB -1.025 37.545 38.487 0.138 0.000 1.005 142 N HN 0.699 nan 8.380 nan 0.000 0.550 143 T N 0.288 114.996 114.554 0.257 0.000 2.861 143 T HA 0.439 4.789 4.350 -0.000 0.000 0.287 143 T C -0.509 174.371 174.700 0.301 0.000 1.003 143 T CA -0.824 61.473 62.100 0.329 0.000 0.977 143 T CB 2.119 71.238 68.868 0.419 0.000 0.996 143 T HN 0.023 nan 8.240 nan 0.000 0.448 144 E N 1.315 121.655 120.200 0.234 0.000 2.243 144 E HA 0.712 5.062 4.350 -0.000 0.000 0.260 144 E C -0.838 175.746 176.600 -0.026 0.000 0.985 144 E CA -0.817 55.674 56.400 0.151 0.000 0.858 144 E CB 2.295 32.153 29.700 0.263 0.000 1.210 144 E HN 0.317 nan 8.360 nan 0.000 0.411 145 V N 1.028 120.892 119.914 -0.084 0.000 2.638 145 V HA 0.425 4.545 4.120 -0.000 0.000 0.306 145 V C -0.469 175.521 176.094 -0.173 0.000 1.052 145 V CA -0.812 61.371 62.300 -0.196 0.000 0.885 145 V CB 2.018 33.675 31.823 -0.276 0.000 0.999 145 V HN 0.341 nan 8.190 nan 0.000 0.424 146 V N 3.161 122.937 119.914 -0.230 0.000 2.709 146 V HA 0.883 5.003 4.120 -0.000 0.000 0.308 146 V C 0.117 175.864 176.094 -0.578 0.000 1.062 146 V CA -0.456 61.684 62.300 -0.266 0.000 0.901 146 V CB 2.032 33.759 31.823 -0.159 0.000 1.003 146 V HN 1.051 nan 8.190 nan 0.000 0.425 147 A N 3.006 125.399 122.820 -0.712 0.000 2.340 147 A HA 0.857 5.177 4.320 -0.000 0.000 0.331 147 A C -0.671 176.493 177.584 -0.700 0.000 1.140 147 A CA -0.479 50.890 52.037 -1.113 0.000 0.801 147 A CB 1.579 19.990 19.000 -0.982 0.000 1.234 147 A HN 1.082 nan 8.150 nan 0.000 0.469 148 C N 1.725 120.555 119.300 -0.784 0.000 2.686 148 C HA 0.874 5.334 4.460 -0.000 0.000 0.318 148 C C 0.029 174.621 174.990 -0.664 0.000 1.160 148 C CA 0.335 58.947 59.018 -0.677 0.000 1.396 148 C CB 0.649 27.750 27.740 -1.065 0.000 1.924 148 C HN 1.512 nan 8.230 nan 0.000 0.471 149 S N 2.977 118.383 115.700 -0.490 0.000 2.697 149 S HA 0.569 5.039 4.470 -0.000 0.000 0.289 149 S C 0.617 175.149 174.600 -0.114 0.000 1.149 149 S CA 0.075 57.996 58.200 -0.465 0.000 0.850 149 S CB 1.007 63.703 63.200 -0.841 0.000 1.151 149 S HN 1.882 nan 8.310 nan 0.000 0.491 150 V N -1.577 118.305 119.914 -0.052 0.000 3.305 150 V HA 0.146 4.266 4.120 -0.000 0.000 0.269 150 V C 0.346 176.446 176.094 0.009 0.000 1.157 150 V CA 0.598 62.935 62.300 0.062 0.000 1.157 150 V CB -1.340 30.576 31.823 0.155 0.000 0.772 150 V HN 0.737 nan 8.190 nan 0.000 0.498 151 D N 2.383 122.739 120.400 -0.073 0.000 2.368 151 D HA 0.185 4.825 4.640 -0.000 0.000 0.240 151 D C 0.710 176.807 176.300 -0.337 0.000 1.169 151 D CA 0.944 54.851 54.000 -0.156 0.000 0.906 151 D CB 1.390 42.110 40.800 -0.134 0.000 1.187 151 D HN 0.620 nan 8.370 nan 0.000 0.435 152 S N 0.391 115.944 115.700 -0.244 0.000 2.600 152 S HA -0.044 4.426 4.470 -0.000 0.000 0.265 152 S C 1.298 175.618 174.600 -0.466 0.000 1.325 152 S CA -0.578 57.480 58.200 -0.237 0.000 1.002 152 S CB 1.394 64.614 63.200 0.033 0.000 0.921 152 S HN 0.497 nan 8.310 nan 0.000 0.554 153 Q N 0.975 120.466 119.800 -0.515 0.000 2.170 153 Q HA -0.152 4.188 4.340 -0.000 0.000 0.203 153 Q C 1.465 177.231 176.000 -0.390 0.000 0.976 153 Q CA 1.572 57.017 55.803 -0.598 0.000 0.858 153 Q CB -0.836 27.236 28.738 -1.110 0.000 0.907 153 Q HN 0.792 nan 8.270 nan 0.000 0.433 154 F N 2.177 122.049 119.950 -0.130 0.000 2.146 154 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 154 F C 2.549 178.458 175.800 0.183 0.000 1.096 154 F CA 1.603 59.688 58.000 0.141 0.000 1.275 154 F CB -0.825 38.225 39.000 0.083 0.000 1.008 154 F HN 0.027 nan 8.300 nan 0.000 0.480 155 T N -1.559 113.160 114.554 0.276 0.000 2.777 155 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 155 T C 1.713 176.640 174.700 0.378 0.000 1.040 155 T CA 1.497 63.775 62.100 0.296 0.000 1.141 155 T CB -0.366 68.607 68.868 0.175 0.000 0.868 155 T HN 0.195 nan 8.240 nan 0.000 0.444 156 H N 0.769 119.978 119.070 0.232 0.000 2.319 156 H HA -0.022 4.534 4.556 -0.000 0.000 0.297 156 H C 2.176 177.663 175.328 0.265 0.000 1.097 156 H CA 1.069 57.272 56.048 0.259 0.000 1.285 156 H CB -0.869 28.997 29.762 0.173 0.000 1.368 156 H HN 0.164 nan 8.280 nan 0.000 0.495 157 L N 0.606 122.075 121.223 0.409 0.000 2.056 157 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 157 L C 2.431 179.474 176.870 0.287 0.000 1.078 157 L CA 1.759 56.785 54.840 0.310 0.000 0.749 157 L CB -0.976 41.282 42.059 0.331 0.000 0.901 157 L HN 0.215 nan 8.230 nan 0.000 0.433 158 A N -1.433 121.605 122.820 0.364 0.000 1.940 158 A HA -0.273 4.046 4.320 -0.000 0.000 0.219 158 A C 2.119 179.992 177.584 0.482 0.000 1.176 158 A CA 1.755 54.033 52.037 0.402 0.000 0.631 158 A CB -1.317 17.953 19.000 0.450 0.000 0.814 158 A HN 0.716 nan 8.150 nan 0.000 0.446 159 W N 0.446 121.815 121.300 0.115 0.000 2.418 159 W HA -0.009 4.651 4.660 0.000 0.000 0.292 159 W C 1.821 178.262 176.519 -0.131 0.000 1.213 159 W CA 0.939 58.111 57.345 -0.288 0.000 1.283 159 W CB -0.470 28.612 29.460 -0.630 0.000 1.119 159 W HN 0.305 nan 8.180 nan 0.000 0.542 160 I N 1.068 121.659 120.570 0.035 0.000 2.286 160 I HA -0.346 3.823 4.170 -0.000 0.000 0.248 160 I C 1.420 177.526 176.117 -0.018 0.000 1.115 160 I CA 1.362 62.616 61.300 -0.077 0.000 1.392 160 I CB -0.612 37.378 38.000 -0.017 0.000 1.065 160 I HN -0.102 nan 8.210 nan 0.000 0.418 161 N N 0.397 119.145 118.700 0.079 0.000 2.449 161 N HA 0.019 4.759 4.740 -0.000 0.000 0.191 161 N C -0.071 175.506 175.510 0.113 0.000 1.161 161 N CA 0.410 53.513 53.050 0.089 0.000 0.863 161 N CB 0.017 38.575 38.487 0.118 0.000 0.980 161 N HN 0.216 nan 8.380 nan 0.000 0.458 162 T N 2.211 116.838 114.554 0.122 0.000 2.795 162 T HA 0.342 4.692 4.350 -0.000 0.000 0.282 162 T C -2.520 172.213 174.700 0.054 0.000 0.980 162 T CA -1.461 60.733 62.100 0.156 0.000 1.012 162 T CB 2.148 71.213 68.868 0.329 0.000 0.936 162 T HN -0.080 nan 8.240 nan 0.000 0.457 163 P HA 0.199 nan 4.420 nan 0.000 0.267 163 P C 0.801 178.103 177.300 0.005 0.000 1.200 163 P CA -0.292 62.821 63.100 0.021 0.000 0.772 163 P CB 0.691 32.414 31.700 0.038 0.000 0.855 164 R N 2.095 122.576 120.500 -0.031 0.000 2.127 164 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 164 R C 1.895 178.198 176.300 0.005 0.000 1.134 164 R CA 1.485 57.560 56.100 -0.043 0.000 0.975 164 R CB -0.267 29.998 30.300 -0.058 0.000 0.865 164 R HN 0.459 nan 8.270 nan 0.000 0.447 165 R N 0.398 120.909 120.500 0.020 0.000 2.285 165 R HA -0.092 4.248 4.340 -0.000 0.000 0.213 165 R C 1.209 177.548 176.300 0.064 0.000 1.068 165 R CA 0.882 57.004 56.100 0.037 0.000 1.004 165 R CB 0.116 30.434 30.300 0.030 0.000 0.873 165 R HN 0.338 nan 8.270 nan 0.000 0.467 166 Q N -0.881 118.969 119.800 0.083 0.000 2.188 166 Q HA 0.174 4.514 4.340 -0.000 0.000 0.212 166 Q C 0.396 176.502 176.000 0.177 0.000 0.846 166 Q CA 0.266 56.144 55.803 0.126 0.000 0.989 166 Q CB 1.538 30.359 28.738 0.138 0.000 1.114 166 Q HN 0.438 nan 8.270 nan 0.000 0.488 167 G N 0.370 109.258 108.800 0.147 0.000 2.136 167 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 167 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 167 G C 0.373 175.405 174.900 0.220 0.000 0.989 167 G CA -0.174 45.041 45.100 0.192 0.000 0.682 167 G HN 0.517 nan 8.290 nan 0.000 0.522 168 G N -1.298 107.553 108.800 0.084 0.000 2.557 168 G HA2 0.600 4.560 3.960 -0.000 0.000 0.292 168 G HA3 0.600 4.560 3.960 -0.000 0.000 0.292 168 G C 1.109 175.728 174.900 -0.468 0.000 1.237 168 G CA -0.327 44.681 45.100 -0.154 0.000 0.978 168 G HN 0.442 nan 8.290 nan 0.000 0.498 169 L N 0.207 120.984 121.223 -0.743 0.000 2.354 169 L HA 0.258 4.598 4.340 -0.000 0.000 0.212 169 L C 1.808 178.479 176.870 -0.332 0.000 1.091 169 L CA 0.719 55.172 54.840 -0.645 0.000 0.828 169 L CB -0.806 40.754 42.059 -0.833 0.000 0.973 169 L HN 0.950 nan 8.230 nan 0.000 0.461 170 G N 0.617 109.275 108.800 -0.235 0.000 2.749 170 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 170 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 170 G C -2.580 172.241 174.900 -0.132 0.000 1.364 170 G CA -0.921 44.099 45.100 -0.133 0.000 0.888 170 G HN 0.070 nan 8.290 nan 0.000 0.566 171 P HA 0.500 nan 4.420 nan 0.000 0.266 171 P C -0.189 177.062 177.300 -0.082 0.000 1.195 171 P CA 0.133 63.193 63.100 -0.068 0.000 0.768 171 P CB 0.878 32.553 31.700 -0.041 0.000 0.838 172 I N 2.137 122.661 120.570 -0.076 0.000 2.722 172 I HA 0.315 4.485 4.170 -0.000 0.000 0.295 172 I C 0.535 176.627 176.117 -0.042 0.000 1.161 172 I CA -0.537 60.716 61.300 -0.079 0.000 1.032 172 I CB 2.169 40.088 38.000 -0.135 0.000 1.244 172 I HN 0.161 nan 8.210 nan 0.000 0.421 173 R N 5.533 126.021 120.500 -0.020 0.000 2.397 173 R HA 0.436 4.776 4.340 -0.000 0.000 0.241 173 R C -0.320 175.990 176.300 0.016 0.000 0.914 173 R CA 0.025 56.129 56.100 0.006 0.000 1.071 173 R CB 0.172 30.486 30.300 0.024 0.000 1.116 173 R HN 0.450 nan 8.270 nan 0.000 0.524 174 I N 2.606 123.173 120.570 -0.006 0.000 2.353 174 I HA 0.235 4.404 4.170 -0.000 0.000 0.293 174 I C -2.184 173.907 176.117 -0.043 0.000 0.992 174 I CA -2.539 58.752 61.300 -0.016 0.000 1.268 174 I CB 1.560 39.539 38.000 -0.034 0.000 1.387 174 I HN -0.296 nan 8.210 nan 0.000 0.478 175 P HA 0.123 nan 4.420 nan 0.000 0.268 175 P C -0.993 176.236 177.300 -0.118 0.000 1.205 175 P CA 0.010 63.096 63.100 -0.023 0.000 0.771 175 P CB 0.396 32.128 31.700 0.054 0.000 0.858 176 L N 3.471 124.623 121.223 -0.119 0.000 2.295 176 L HA 0.338 4.678 4.340 -0.000 0.000 0.281 176 L C 0.023 176.827 176.870 -0.110 0.000 1.018 176 L CA -1.018 53.679 54.840 -0.238 0.000 0.841 176 L CB 0.871 42.684 42.059 -0.410 0.000 1.218 176 L HN 0.261 nan 8.230 nan 0.000 0.424 177 L N 2.714 123.847 121.223 -0.150 0.000 2.349 177 L HA 0.339 4.679 4.340 -0.000 0.000 0.275 177 L C 0.376 177.284 176.870 0.062 0.000 1.115 177 L CA 0.630 55.412 54.840 -0.096 0.000 0.820 177 L CB 1.692 43.557 42.059 -0.322 0.000 1.135 177 L HN 0.513 nan 8.230 nan 0.000 0.445 178 S N 2.606 118.334 115.700 0.048 0.000 2.480 178 S HA 0.361 4.831 4.470 -0.000 0.000 0.286 178 S C -0.397 174.172 174.600 -0.052 0.000 1.180 178 S CA -0.542 57.643 58.200 -0.025 0.000 1.075 178 S CB 0.593 63.684 63.200 -0.181 0.000 0.996 178 S HN 0.723 nan 8.310 nan 0.000 0.487 179 D N 4.591 124.973 120.400 -0.029 0.000 2.886 179 D HA 0.278 4.918 4.640 -0.000 0.000 0.355 179 D C 1.181 177.513 176.300 0.052 0.000 1.274 179 D CA -0.229 53.782 54.000 0.019 0.000 0.836 179 D CB -0.236 40.605 40.800 0.068 0.000 1.109 179 D HN 0.545 nan 8.370 nan 0.000 0.488 180 L N -0.074 121.137 121.223 -0.021 0.000 2.079 180 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 180 L C 2.451 179.205 176.870 -0.192 0.000 1.081 180 L CA 1.870 56.676 54.840 -0.056 0.000 0.752 180 L CB -0.528 41.484 42.059 -0.078 0.000 0.896 180 L HN 0.383 nan 8.230 nan 0.000 0.433 181 T N -4.785 109.674 114.554 -0.157 0.000 3.035 181 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 181 T C 0.823 175.356 174.700 -0.278 0.000 1.109 181 T CA 1.054 63.010 62.100 -0.239 0.000 1.119 181 T CB -0.371 68.430 68.868 -0.111 0.000 0.900 181 T HN 0.633 nan 8.240 nan 0.000 0.503 182 H N -1.317 117.665 119.070 -0.145 0.000 3.642 182 H HA -0.194 4.362 4.556 -0.000 0.000 0.185 182 H C 1.422 176.626 175.328 -0.207 0.000 0.992 182 H CA 0.542 56.428 56.048 -0.271 0.000 1.216 182 H CB -1.570 27.796 29.762 -0.660 0.000 1.055 182 H HN 0.347 nan 8.280 nan 0.000 0.351 183 Q N 1.369 121.171 119.800 0.005 0.000 2.124 183 Q HA -0.012 4.327 4.340 -0.000 0.000 0.202 183 Q C 2.079 178.137 176.000 0.097 0.000 0.977 183 Q CA 2.078 57.898 55.803 0.029 0.000 0.850 183 Q CB -0.084 28.679 28.738 0.042 0.000 0.901 183 Q HN 0.733 nan 8.270 nan 0.000 0.429 184 I N -0.661 119.995 120.570 0.143 0.000 2.202 184 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 184 I C 2.134 178.428 176.117 0.294 0.000 1.091 184 I CA 1.121 62.580 61.300 0.265 0.000 1.368 184 I CB -0.325 37.806 38.000 0.217 0.000 1.058 184 I HN 0.060 nan 8.210 nan 0.000 0.410 185 S N 0.712 116.493 115.700 0.135 0.000 2.370 185 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 185 S C 1.971 176.537 174.600 -0.057 0.000 1.033 185 S CA 1.376 59.492 58.200 -0.140 0.000 1.011 185 S CB -0.212 62.949 63.200 -0.065 0.000 0.852 185 S HN 0.373 nan 8.310 nan 0.000 0.457 186 K N 0.833 121.231 120.400 -0.002 0.000 2.097 186 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 186 K C 1.564 178.191 176.600 0.043 0.000 1.050 186 K CA 1.320 57.619 56.287 0.020 0.000 0.938 186 K CB -0.212 32.271 32.500 -0.028 0.000 0.718 186 K HN 0.191 nan 8.250 nan 0.000 0.442 187 D N -0.130 120.323 120.400 0.088 0.000 2.218 187 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 187 D C 1.136 177.402 176.300 -0.057 0.000 0.976 187 D CA 1.238 55.277 54.000 0.065 0.000 0.853 187 D CB -0.024 40.867 40.800 0.152 0.000 0.939 187 D HN 0.243 nan 8.370 nan 0.000 0.481 188 Y N -0.408 119.858 120.300 -0.057 0.000 2.457 188 Y HA 0.276 4.825 4.550 -0.000 0.000 0.263 188 Y C 1.697 177.559 175.900 -0.063 0.000 1.164 188 Y CA 0.244 58.249 58.100 -0.158 0.000 1.274 188 Y CB 0.502 38.750 38.460 -0.352 0.000 1.097 188 Y HN -0.014 nan 8.280 nan 0.000 0.523 189 G N 0.679 109.503 108.800 0.040 0.000 2.198 189 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 189 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 189 G C 0.687 175.615 174.900 0.046 0.000 1.025 189 G CA 0.730 45.863 45.100 0.054 0.000 0.769 189 G HN 0.601 nan 8.290 nan 0.000 0.507 190 V N -3.745 116.143 119.914 -0.042 0.000 3.528 190 V HA 0.539 4.659 4.120 -0.000 0.000 0.294 190 V C 0.831 176.861 176.094 -0.108 0.000 1.404 190 V CA -0.227 62.012 62.300 -0.102 0.000 1.065 190 V CB -0.318 31.347 31.823 -0.263 0.000 0.904 190 V HN 0.531 nan 8.190 nan 0.000 0.435 191 Y N 2.176 122.363 120.300 -0.189 0.000 2.377 191 Y HA 0.588 5.137 4.550 -0.000 0.000 0.330 191 Y C 0.036 175.840 175.900 -0.160 0.000 1.108 191 Y CA -1.041 56.944 58.100 -0.192 0.000 1.308 191 Y CB 0.798 39.154 38.460 -0.172 0.000 1.216 191 Y HN 0.225 nan 8.280 nan 0.000 0.518 192 L N 7.277 127.983 121.223 -0.860 0.000 2.259 192 L HA 0.217 4.557 4.340 -0.000 0.000 0.288 192 L C 1.125 177.434 176.870 -0.934 0.000 1.051 192 L CA -0.451 53.974 54.840 -0.692 0.000 0.824 192 L CB 1.007 42.729 42.059 -0.562 0.000 1.206 192 L HN 0.695 nan 8.230 nan 0.000 0.429 193 E N 1.935 121.825 120.200 -0.518 0.000 2.160 193 E HA -0.206 4.143 4.350 -0.000 0.000 0.195 193 E C 1.260 177.730 176.600 -0.217 0.000 0.991 193 E CA 1.419 57.664 56.400 -0.259 0.000 0.810 193 E CB 0.143 29.822 29.700 -0.035 0.000 0.742 193 E HN 0.768 nan 8.360 nan 0.000 0.466 194 D N -0.564 119.698 120.400 -0.230 0.000 2.277 194 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 194 D C 1.464 177.647 176.300 -0.194 0.000 0.962 194 D CA 0.566 54.470 54.000 -0.159 0.000 0.865 194 D CB -0.146 40.582 40.800 -0.119 0.000 0.939 194 D HN -0.067 nan 8.370 nan 0.000 0.510 195 S N -0.940 114.551 115.700 -0.347 0.000 2.514 195 S HA 0.373 4.842 4.470 -0.000 0.000 0.223 195 S C 1.652 176.028 174.600 -0.373 0.000 1.046 195 S CA 0.211 58.171 58.200 -0.401 0.000 0.914 195 S CB 0.799 63.568 63.200 -0.719 0.000 0.807 195 S HN 0.574 nan 8.310 nan 0.000 0.497 196 G N 2.492 111.018 108.800 -0.456 0.000 2.176 196 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.252 196 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.252 196 G C -0.145 174.659 174.900 -0.160 0.000 1.024 196 G CA 0.755 45.727 45.100 -0.213 0.000 0.755 196 G HN 0.866 nan 8.290 nan 0.000 0.507 197 H N -2.893 115.991 119.070 -0.311 0.000 2.933 197 H HA 0.803 5.359 4.556 -0.000 0.000 0.310 197 H C 0.162 175.347 175.328 -0.240 0.000 1.351 197 H CA -0.256 55.682 56.048 -0.183 0.000 1.137 197 H CB 0.300 29.999 29.762 -0.105 0.000 1.853 197 H HN 0.543 nan 8.280 nan 0.000 0.539 198 T N -0.203 114.422 114.554 0.119 0.000 2.874 198 T HA 0.478 4.828 4.350 -0.000 0.000 0.281 198 T C 0.444 175.222 174.700 0.130 0.000 0.994 198 T CA -0.558 61.556 62.100 0.022 0.000 1.015 198 T CB 0.602 69.457 68.868 -0.022 0.000 1.028 198 T HN 0.694 nan 8.240 nan 0.000 0.523 199 L N -0.625 120.618 121.223 0.034 0.000 2.543 199 L HA 0.541 4.881 4.340 -0.000 0.000 0.231 199 L C 0.639 177.579 176.870 0.117 0.000 1.194 199 L CA -0.951 53.935 54.840 0.078 0.000 0.823 199 L CB -0.312 41.765 42.059 0.030 0.000 1.374 199 L HN 0.597 nan 8.230 nan 0.000 0.507 200 R N 0.275 120.848 120.500 0.122 0.000 2.891 200 R HA 0.442 4.782 4.340 -0.000 0.000 0.248 200 R C -0.269 176.109 176.300 0.130 0.000 1.439 200 R CA 0.101 56.296 56.100 0.159 0.000 1.288 200 R CB -0.241 30.140 30.300 0.136 0.000 1.212 200 R HN 0.886 nan 8.270 nan 0.000 0.605 201 G N 2.748 111.659 108.800 0.185 0.000 2.384 201 G HA2 0.423 4.383 3.960 -0.000 0.000 0.316 201 G HA3 0.423 4.383 3.960 -0.000 0.000 0.316 201 G C -0.966 174.047 174.900 0.187 0.000 1.160 201 G CA -0.503 44.677 45.100 0.134 0.000 0.936 201 G HN 0.393 nan 8.290 nan 0.000 0.455 202 L N 2.257 123.411 121.223 -0.115 0.000 2.346 202 L HA 0.868 5.208 4.340 -0.000 0.000 0.274 202 L C -1.426 175.227 176.870 -0.362 0.000 1.007 202 L CA -1.046 53.768 54.840 -0.043 0.000 0.818 202 L CB 1.553 43.613 42.059 0.001 0.000 1.284 202 L HN 0.402 nan 8.230 nan 0.000 0.424 203 F N 4.951 125.011 119.950 0.184 0.000 2.547 203 F HA 0.518 5.044 4.527 -0.000 0.000 0.316 203 F C -0.258 175.664 175.800 0.204 0.000 1.121 203 F CA -0.501 57.645 58.000 0.244 0.000 0.911 203 F CB 1.843 41.090 39.000 0.412 0.000 1.179 203 F HN 0.180 nan 8.300 nan 0.000 0.443 204 I N 5.022 125.764 120.570 0.287 0.000 2.339 204 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 204 I C -0.658 175.537 176.117 0.130 0.000 0.994 204 I CA -0.423 61.013 61.300 0.226 0.000 1.191 204 I CB 1.221 39.355 38.000 0.224 0.000 1.343 204 I HN 0.450 nan 8.210 nan 0.000 0.458 205 I N 5.580 126.201 120.570 0.085 0.000 2.433 205 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 205 I C -0.252 175.650 176.117 -0.358 0.000 1.001 205 I CA -0.790 60.475 61.300 -0.058 0.000 1.119 205 I CB 1.727 39.747 38.000 0.034 0.000 1.289 205 I HN 0.565 nan 8.210 nan 0.000 0.438 206 D N 4.336 124.379 120.400 -0.596 0.000 2.433 206 D HA -0.005 4.635 4.640 -0.000 0.000 0.255 206 D C 0.785 176.736 176.300 -0.582 0.000 1.226 206 D CA -0.433 52.847 54.000 -1.201 0.000 1.015 206 D CB 0.553 40.832 40.800 -0.869 0.000 1.091 206 D HN 0.636 nan 8.370 nan 0.000 0.527 207 D N -0.962 119.182 120.400 -0.427 0.000 2.309 207 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 207 D C 0.751 177.007 176.300 -0.074 0.000 0.968 207 D CA 0.538 54.478 54.000 -0.099 0.000 0.882 207 D CB -0.223 40.608 40.800 0.051 0.000 0.918 207 D HN 0.204 nan 8.370 nan 0.000 0.503 208 K N -0.488 119.850 120.400 -0.102 0.000 2.417 208 K HA 0.359 4.679 4.320 -0.000 0.000 0.196 208 K C 1.518 178.073 176.600 -0.076 0.000 1.023 208 K CA 0.384 56.630 56.287 -0.068 0.000 1.122 208 K CB -0.060 32.409 32.500 -0.052 0.000 0.850 208 K HN 0.520 nan 8.250 nan 0.000 0.521 209 G N 1.050 109.790 108.800 -0.101 0.000 2.143 209 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.249 209 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.249 209 G C 0.081 174.940 174.900 -0.068 0.000 0.981 209 G CA -0.018 45.034 45.100 -0.080 0.000 0.665 209 G HN 0.398 nan 8.290 nan 0.000 0.528 210 I N 0.742 121.256 120.570 -0.093 0.000 2.428 210 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 210 I C 0.706 176.778 176.117 -0.075 0.000 1.019 210 I CA -1.424 59.835 61.300 -0.069 0.000 1.351 210 I CB 1.177 39.138 38.000 -0.064 0.000 1.412 210 I HN 0.075 nan 8.210 nan 0.000 0.513 211 L N 8.302 129.519 121.223 -0.011 0.000 2.361 211 L HA 0.197 4.537 4.340 -0.000 0.000 0.278 211 L C 1.151 177.997 176.870 -0.041 0.000 1.113 211 L CA 0.581 55.444 54.840 0.038 0.000 0.849 211 L CB 0.064 42.199 42.059 0.126 0.000 1.155 211 L HN 0.444 nan 8.230 nan 0.000 0.452 212 R N 2.344 122.755 120.500 -0.148 0.000 2.279 212 R HA 0.315 4.655 4.340 -0.000 0.000 0.195 212 R C -0.126 176.003 176.300 -0.285 0.000 0.905 212 R CA 0.186 56.035 56.100 -0.419 0.000 1.044 212 R CB 0.152 29.826 30.300 -1.043 0.000 1.056 212 R HN 0.623 nan 8.270 nan 0.000 0.535 213 Q N 0.302 120.069 119.800 -0.055 0.000 2.386 213 Q HA 0.449 4.789 4.340 -0.000 0.000 0.274 213 Q C -1.623 174.424 176.000 0.078 0.000 1.011 213 Q CA -0.400 55.456 55.803 0.089 0.000 0.867 213 Q CB 2.488 31.347 28.738 0.203 0.000 1.409 213 Q HN 0.062 nan 8.270 nan 0.000 0.395 214 I N 1.908 122.492 120.570 0.024 0.000 2.499 214 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 214 I C -0.645 175.393 176.117 -0.132 0.000 1.048 214 I CA -0.510 60.693 61.300 -0.162 0.000 1.062 214 I CB 2.522 40.467 38.000 -0.091 0.000 1.238 214 I HN 0.378 nan 8.210 nan 0.000 0.426 215 T N 7.267 121.694 114.554 -0.211 0.000 2.815 215 T HA 0.584 4.934 4.350 -0.000 0.000 0.289 215 T C -0.441 174.185 174.700 -0.123 0.000 1.000 215 T CA -0.423 61.617 62.100 -0.099 0.000 0.958 215 T CB 0.919 69.769 68.868 -0.030 0.000 0.944 215 T HN 0.267 nan 8.240 nan 0.000 0.442 216 L N 4.006 125.190 121.223 -0.064 0.000 2.319 216 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 216 L C -0.376 176.497 176.870 0.005 0.000 1.005 216 L CA -1.015 53.807 54.840 -0.031 0.000 0.828 216 L CB 1.237 43.284 42.059 -0.020 0.000 1.227 216 L HN 0.427 nan 8.230 nan 0.000 0.415 217 N N 1.296 120.011 118.700 0.025 0.000 2.405 217 N HA 0.255 4.995 4.740 -0.000 0.000 0.299 217 N C -0.600 174.936 175.510 0.045 0.000 1.075 217 N CA -0.578 52.493 53.050 0.035 0.000 0.884 217 N CB 1.594 40.107 38.487 0.045 0.000 1.194 217 N HN 0.473 nan 8.380 nan 0.000 0.491 218 D N 0.577 121.000 120.400 0.039 0.000 2.362 218 D HA 0.053 4.693 4.640 -0.000 0.000 0.238 218 D C 1.410 177.747 176.300 0.062 0.000 1.212 218 D CA -0.031 53.995 54.000 0.044 0.000 0.902 218 D CB 0.793 41.613 40.800 0.032 0.000 1.180 218 D HN 0.365 nan 8.370 nan 0.000 0.445 219 L N 1.611 122.879 121.223 0.074 0.000 2.079 219 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 219 L C -0.555 176.371 176.870 0.094 0.000 1.081 219 L CA 0.906 55.805 54.840 0.098 0.000 0.752 219 L CB -1.540 40.587 42.059 0.115 0.000 0.896 219 L HN 0.510 nan 8.230 nan 0.000 0.433 220 P HA 0.046 nan 4.420 nan 0.000 0.249 220 P C -0.043 177.293 177.300 0.060 0.000 1.229 220 P CA 0.703 63.844 63.100 0.068 0.000 0.788 220 P CB 0.333 32.060 31.700 0.046 0.000 1.072 221 V N 0.255 120.203 119.914 0.058 0.000 2.443 221 V HA 0.552 4.672 4.120 -0.000 0.000 0.293 221 V C 0.835 176.959 176.094 0.050 0.000 1.021 221 V CA -0.848 61.479 62.300 0.045 0.000 0.848 221 V CB 1.485 33.328 31.823 0.033 0.000 0.998 221 V HN 0.049 nan 8.190 nan 0.000 0.424 222 G N 4.065 112.892 108.800 0.044 0.000 2.606 222 G HA2 0.441 4.401 3.960 -0.000 0.000 0.252 222 G HA3 0.441 4.401 3.960 -0.000 0.000 0.252 222 G C -0.013 174.898 174.900 0.018 0.000 1.206 222 G CA -0.384 44.739 45.100 0.038 0.000 0.861 222 G HN 0.659 nan 8.290 nan 0.000 0.561 223 R N -0.833 119.675 120.500 0.012 0.000 2.571 223 R HA 0.514 4.854 4.340 -0.000 0.000 0.259 223 R C 0.137 176.414 176.300 -0.038 0.000 1.226 223 R CA -0.315 55.789 56.100 0.007 0.000 1.157 223 R CB 0.784 31.102 30.300 0.030 0.000 1.220 223 R HN 0.472 nan 8.270 nan 0.000 0.605 224 S N -0.476 115.204 115.700 -0.034 0.000 2.552 224 S HA 0.183 4.653 4.470 -0.000 0.000 0.314 224 S C 0.855 175.379 174.600 -0.127 0.000 1.099 224 S CA -0.827 57.323 58.200 -0.082 0.000 1.070 224 S CB 1.481 64.663 63.200 -0.031 0.000 0.998 224 S HN 0.372 nan 8.310 nan 0.000 0.474 225 V N 4.519 124.238 119.914 -0.324 0.000 2.343 225 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 225 V C 2.125 178.176 176.094 -0.071 0.000 1.051 225 V CA 1.950 64.013 62.300 -0.397 0.000 1.036 225 V CB -0.489 30.988 31.823 -0.575 0.000 0.654 225 V HN 0.825 nan 8.190 nan 0.000 0.451 226 D N -0.197 120.153 120.400 -0.083 0.000 2.117 226 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 226 D C 2.190 178.495 176.300 0.007 0.000 0.987 226 D CA 1.682 55.654 54.000 -0.046 0.000 0.829 226 D CB 0.053 40.818 40.800 -0.058 0.000 0.961 226 D HN 0.504 nan 8.370 nan 0.000 0.460 227 E N 0.639 120.855 120.200 0.027 0.000 2.106 227 E HA -0.109 4.240 4.350 -0.000 0.000 0.192 227 E C 1.878 178.559 176.600 0.134 0.000 0.984 227 E CA 1.323 57.763 56.400 0.067 0.000 0.806 227 E CB -0.232 29.503 29.700 0.058 0.000 0.750 227 E HN 0.056 nan 8.360 nan 0.000 0.458 228 T N 0.934 115.602 114.554 0.189 0.000 2.746 228 T HA -0.115 4.234 4.350 -0.000 0.000 0.267 228 T C 1.856 176.764 174.700 0.347 0.000 1.039 228 T CA 1.361 63.657 62.100 0.328 0.000 1.142 228 T CB -0.303 68.871 68.868 0.509 0.000 0.866 228 T HN 0.114 nan 8.240 nan 0.000 0.444 229 L N 0.443 121.807 121.223 0.234 0.000 2.017 229 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 229 L C 2.923 179.839 176.870 0.078 0.000 1.073 229 L CA 1.398 56.257 54.840 0.031 0.000 0.745 229 L CB -0.454 41.492 42.059 -0.187 0.000 0.894 229 L HN 0.156 nan 8.230 nan 0.000 0.432 230 R N 0.339 120.892 120.500 0.089 0.000 2.096 230 R HA -0.209 4.131 4.340 -0.000 0.000 0.240 230 R C 2.328 178.746 176.300 0.197 0.000 1.139 230 R CA 1.664 57.842 56.100 0.128 0.000 0.952 230 R CB -0.316 30.040 30.300 0.094 0.000 0.854 230 R HN 0.308 nan 8.270 nan 0.000 0.436 231 L N -0.030 121.311 121.223 0.197 0.000 2.017 231 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 231 L C 2.507 179.568 176.870 0.319 0.000 1.073 231 L CA 1.042 56.023 54.840 0.234 0.000 0.745 231 L CB -0.409 41.842 42.059 0.319 0.000 0.894 231 L HN 0.080 nan 8.230 nan 0.000 0.432 232 V N -0.390 119.708 119.914 0.306 0.000 2.287 232 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 232 V C 2.482 178.615 176.094 0.066 0.000 1.053 232 V CA 1.869 64.297 62.300 0.215 0.000 1.027 232 V CB -0.624 31.331 31.823 0.220 0.000 0.646 232 V HN 0.502 nan 8.190 nan 0.000 0.447 233 Q N -0.294 119.578 119.800 0.121 0.000 2.096 233 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 233 Q C 2.411 178.493 176.000 0.136 0.000 0.982 233 Q CA 1.949 57.860 55.803 0.181 0.000 0.850 233 Q CB -0.452 28.464 28.738 0.297 0.000 0.901 233 Q HN 0.695 nan 8.270 nan 0.000 0.422 234 A N 0.252 123.081 122.820 0.015 0.000 1.873 234 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 234 A C 1.773 179.119 177.584 -0.398 0.000 1.186 234 A CA 1.188 52.916 52.037 -0.515 0.000 0.616 234 A CB -0.732 17.994 19.000 -0.456 0.000 0.823 234 A HN 0.296 nan 8.150 nan 0.000 0.442 235 F N 0.275 120.188 119.950 -0.062 0.000 2.134 235 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 235 F C 2.762 178.555 175.800 -0.013 0.000 1.097 235 F CA 1.800 59.811 58.000 0.018 0.000 1.264 235 F CB -0.656 38.453 39.000 0.182 0.000 1.001 235 F HN 0.295 nan 8.300 nan 0.000 0.479 236 Q N -1.428 118.382 119.800 0.017 0.000 2.124 236 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 236 Q C 2.090 178.102 176.000 0.020 0.000 0.977 236 Q CA 1.868 57.644 55.803 -0.045 0.000 0.850 236 Q CB -0.543 28.106 28.738 -0.149 0.000 0.901 236 Q HN 0.521 nan 8.270 nan 0.000 0.429 237 Y N 1.369 121.618 120.300 -0.084 0.000 2.163 237 Y HA -0.244 4.305 4.550 -0.000 0.000 0.288 237 Y C 2.712 178.585 175.900 -0.044 0.000 1.136 237 Y CA 1.979 60.057 58.100 -0.036 0.000 1.147 237 Y CB -0.329 38.023 38.460 -0.180 0.000 0.987 237 Y HN 0.218 nan 8.280 nan 0.000 0.509 238 T N -2.687 111.891 114.554 0.040 0.000 2.821 238 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 238 T C 1.553 176.254 174.700 0.001 0.000 1.046 238 T CA 1.462 63.567 62.100 0.009 0.000 1.139 238 T CB -0.511 68.332 68.868 -0.042 0.000 0.871 238 T HN 0.241 nan 8.240 nan 0.000 0.454 239 D N 1.550 121.972 120.400 0.037 0.000 2.104 239 D HA -0.078 4.562 4.640 -0.000 0.000 0.194 239 D C 2.040 178.291 176.300 -0.082 0.000 0.994 239 D CA 1.321 55.342 54.000 0.035 0.000 0.830 239 D CB -0.259 40.610 40.800 0.115 0.000 0.959 239 D HN 0.555 nan 8.370 nan 0.000 0.452 240 K N -0.662 119.603 120.400 -0.224 0.000 2.116 240 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 240 K C 1.470 177.740 176.600 -0.549 0.000 1.052 240 K CA 0.986 57.008 56.287 -0.442 0.000 0.952 240 K CB 0.228 32.318 32.500 -0.684 0.000 0.729 240 K HN 0.228 nan 8.250 nan 0.000 0.446 241 H N -1.981 116.941 119.070 -0.247 0.000 2.885 241 H HA 0.194 4.750 4.556 -0.000 0.000 0.260 241 H C 1.189 176.449 175.328 -0.115 0.000 0.985 241 H CA 0.779 56.687 56.048 -0.232 0.000 1.210 241 H CB 1.399 30.899 29.762 -0.436 0.000 1.466 241 H HN 0.473 nan 8.280 nan 0.000 0.493 242 G N 1.591 110.398 108.800 0.010 0.000 2.189 242 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.267 242 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.267 242 G C 0.270 175.189 174.900 0.031 0.000 0.975 242 G CA 0.651 45.764 45.100 0.020 0.000 0.644 242 G HN 0.448 nan 8.290 nan 0.000 0.537 243 E N -0.427 119.805 120.200 0.053 0.000 2.369 243 E HA 0.514 4.864 4.350 -0.000 0.000 0.255 243 E C 0.670 177.268 176.600 -0.004 0.000 1.172 243 E CA 0.013 56.436 56.400 0.038 0.000 0.932 243 E CB 1.567 31.323 29.700 0.092 0.000 1.040 243 E HN 0.754 nan 8.360 nan 0.000 0.454 244 V N -2.067 117.805 119.914 -0.070 0.000 2.919 244 V HA 0.471 4.591 4.120 -0.000 0.000 0.316 244 V C -0.607 175.338 176.094 -0.249 0.000 1.077 244 V CA -1.032 61.184 62.300 -0.141 0.000 0.977 244 V CB 1.599 33.358 31.823 -0.107 0.000 1.039 244 V HN 0.708 nan 8.190 nan 0.000 0.441 245 C N 4.323 123.421 119.300 -0.336 0.000 2.239 245 C HA 0.637 5.096 4.460 -0.000 0.000 0.325 245 C C -1.766 173.095 174.990 -0.215 0.000 1.231 245 C CA -0.610 58.142 59.018 -0.444 0.000 1.652 245 C CB -0.032 27.250 27.740 -0.764 0.000 2.284 245 C HN 0.868 nan 8.230 nan 0.000 0.499 246 P HA 0.164 nan 4.420 nan 0.000 0.270 246 P C -0.147 177.171 177.300 0.030 0.000 1.221 246 P CA 0.074 63.132 63.100 -0.070 0.000 0.788 246 P CB 0.446 32.112 31.700 -0.056 0.000 0.904 247 A N 1.525 124.369 122.820 0.039 0.000 2.591 247 A HA 0.323 4.643 4.320 -0.000 0.000 0.244 247 A C 1.567 179.198 177.584 0.078 0.000 1.031 247 A CA 0.815 52.886 52.037 0.057 0.000 0.767 247 A CB -1.581 17.455 19.000 0.060 0.000 0.942 247 A HN 0.965 nan 8.150 nan 0.000 0.514 248 G N 1.188 110.034 108.800 0.076 0.000 2.168 248 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.263 248 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.263 248 G C 0.266 175.212 174.900 0.076 0.000 0.977 248 G CA 0.501 45.639 45.100 0.062 0.000 0.659 248 G HN 1.782 nan 8.290 nan 0.000 0.533 249 W N 1.748 123.000 121.300 -0.080 0.000 2.391 249 W HA 0.452 5.112 4.660 -0.000 0.000 0.339 249 W C 0.565 177.017 176.519 -0.111 0.000 1.252 249 W CA 0.746 58.023 57.345 -0.112 0.000 1.304 249 W CB 0.412 29.777 29.460 -0.158 0.000 1.179 249 W HN 0.200 nan 8.180 nan 0.000 0.567 250 K N 6.281 126.125 120.400 -0.927 0.000 2.444 250 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 250 K C -2.464 172.992 176.600 -1.907 0.000 0.993 250 K CA -2.122 53.515 56.287 -1.083 0.000 0.847 250 K CB 1.652 33.843 32.500 -0.515 0.000 1.340 250 K HN 0.085 nan 8.250 nan 0.000 0.446 251 P HA -0.090 nan 4.420 nan 0.000 0.260 251 P C 0.438 177.371 177.300 -0.611 0.000 1.172 251 P CA 1.328 63.907 63.100 -0.867 0.000 0.760 251 P CB 0.307 31.808 31.700 -0.332 0.000 0.773 252 G N 1.674 110.199 108.800 -0.458 0.000 2.232 252 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.226 252 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.226 252 G C 0.430 175.158 174.900 -0.286 0.000 0.996 252 G CA -0.084 44.847 45.100 -0.281 0.000 0.626 252 G HN 0.564 nan 8.290 nan 0.000 0.509 253 S N 0.965 116.368 115.700 -0.495 0.000 2.603 253 S HA 0.464 4.933 4.470 -0.000 0.000 0.268 253 S C 0.366 174.932 174.600 -0.056 0.000 1.317 253 S CA -0.485 57.521 58.200 -0.324 0.000 1.012 253 S CB 1.257 64.157 63.200 -0.500 0.000 0.926 253 S HN 0.449 nan 8.310 nan 0.000 0.539 254 E N 1.406 121.638 120.200 0.054 0.000 2.392 254 E HA 0.182 4.532 4.350 -0.000 0.000 0.264 254 E C 0.264 176.973 176.600 0.182 0.000 1.024 254 E CA 0.055 56.544 56.400 0.148 0.000 0.903 254 E CB 0.532 30.373 29.700 0.234 0.000 0.963 254 E HN 0.687 nan 8.360 nan 0.000 0.432 255 T N -0.551 114.062 114.554 0.099 0.000 2.927 255 T HA 0.701 5.051 4.350 -0.000 0.000 0.286 255 T C 0.019 174.634 174.700 -0.142 0.000 1.040 255 T CA -0.857 61.218 62.100 -0.043 0.000 1.010 255 T CB 0.859 69.730 68.868 0.004 0.000 1.177 255 T HN 0.292 nan 8.240 nan 0.000 0.546 256 I N 0.600 121.028 120.570 -0.238 0.000 2.509 256 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 256 I C -0.531 175.529 176.117 -0.096 0.000 1.020 256 I CA -1.253 59.890 61.300 -0.261 0.000 1.088 256 I CB 2.017 39.737 38.000 -0.467 0.000 1.267 256 I HN 0.558 nan 8.210 nan 0.000 0.430 257 I N 7.506 128.057 120.570 -0.032 0.000 2.379 257 I HA 0.163 4.332 4.170 -0.000 0.000 0.290 257 I C -1.756 174.372 176.117 0.018 0.000 1.063 257 I CA -1.409 59.896 61.300 0.008 0.000 1.351 257 I CB 0.591 38.610 38.000 0.031 0.000 1.410 257 I HN 0.326 nan 8.210 nan 0.000 0.505 258 P HA 0.062 nan 4.420 nan 0.000 0.225 258 P C -0.855 176.471 177.300 0.042 0.000 1.768 258 P CA 0.204 63.321 63.100 0.029 0.000 0.943 258 P CB -0.022 31.689 31.700 0.018 0.000 1.936 259 D N 1.154 121.587 120.400 0.055 0.000 2.732 259 D HA 0.229 4.869 4.640 -0.000 0.000 0.229 259 D C -2.103 174.240 176.300 0.072 0.000 1.152 259 D CA -2.328 51.705 54.000 0.055 0.000 0.854 259 D CB 2.911 43.739 40.800 0.047 0.000 1.590 259 D HN -0.235 nan 8.370 nan 0.000 0.468 260 P HA -0.092 nan 4.420 nan 0.000 0.218 260 P C 0.701 178.045 177.300 0.073 0.000 1.146 260 P CA 1.442 64.580 63.100 0.064 0.000 0.813 260 P CB 0.324 32.049 31.700 0.042 0.000 0.778 261 A N -0.664 122.195 122.820 0.065 0.000 1.887 261 A HA 0.205 4.525 4.320 -0.000 0.000 0.210 261 A C 2.440 180.073 177.584 0.081 0.000 1.221 261 A CA 1.229 53.305 52.037 0.066 0.000 0.635 261 A CB -1.563 17.466 19.000 0.048 0.000 0.881 261 A HN 0.226 nan 8.150 nan 0.000 0.456 262 G N 1.021 109.865 108.800 0.074 0.000 2.479 262 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 262 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 262 G C 1.551 176.511 174.900 0.100 0.000 1.115 262 G CA 1.302 46.446 45.100 0.073 0.000 0.757 262 G HN 0.747 nan 8.290 nan 0.000 0.560 263 K N 0.327 120.811 120.400 0.140 0.000 2.209 263 K HA 0.068 4.387 4.320 -0.000 0.000 0.204 263 K C 2.107 178.896 176.600 0.315 0.000 1.048 263 K CA 0.904 57.326 56.287 0.225 0.000 0.940 263 K CB -0.419 32.289 32.500 0.347 0.000 0.729 263 K HN 0.341 nan 8.250 nan 0.000 0.451 264 L N 1.310 122.689 121.223 0.261 0.000 2.362 264 L HA -0.042 4.298 4.340 -0.000 0.000 0.219 264 L C 2.741 179.703 176.870 0.153 0.000 1.134 264 L CA 0.933 55.920 54.840 0.244 0.000 0.807 264 L CB -0.475 41.678 42.059 0.156 0.000 0.927 264 L HN 0.310 nan 8.230 nan 0.000 0.447 265 K N 0.290 120.758 120.400 0.113 0.000 2.063 265 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 265 K C 2.246 178.878 176.600 0.053 0.000 1.048 265 K CA 1.835 58.165 56.287 0.071 0.000 0.928 265 K CB -0.214 32.325 32.500 0.064 0.000 0.713 265 K HN 0.252 nan 8.250 nan 0.000 0.442 266 Y N -0.162 120.076 120.300 -0.102 0.000 2.176 266 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 266 Y C 1.657 177.423 175.900 -0.224 0.000 1.122 266 Y CA 1.617 59.575 58.100 -0.237 0.000 1.128 266 Y CB -0.164 38.024 38.460 -0.453 0.000 1.005 266 Y HN -0.025 nan 8.280 nan 0.000 0.509 267 F N 0.136 120.124 119.950 0.064 0.000 2.234 267 F HA -0.014 4.513 4.527 -0.000 0.000 0.296 267 F C 1.162 176.919 175.800 -0.071 0.000 1.089 267 F CA 1.237 59.219 58.000 -0.030 0.000 1.343 267 F CB -0.521 38.540 39.000 0.102 0.000 1.040 267 F HN -0.020 nan 8.300 nan 0.000 0.498 268 D N 1.607 122.095 120.400 0.146 0.000 2.619 268 D HA 0.152 4.792 4.640 -0.000 0.000 0.224 268 D C -0.199 176.114 176.300 0.021 0.000 1.133 268 D CA 0.019 54.069 54.000 0.084 0.000 1.017 268 D CB -0.610 40.241 40.800 0.085 0.000 1.077 268 D HN 0.361 nan 8.370 nan 0.000 0.503 269 K N 0.000 120.395 120.400 -0.009 0.000 2.780 269 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 269 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 269 K CB 0.000 32.467 32.500 -0.054 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543