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 2j3f_1_C DATA FIRST_RESID 75 DATA SEQUENCE TGPRTcKDLL DRGHFLSGWH TIYLPDCRPL TVLcDMDTDG GGWTVFQRRV DATA SEQUENCE DGSVDFYRDW ATYKQGFGSR LGEFWLGNDN IHALTAQGTS ELRTDLVDFE DATA SEQUENCE DNYQFAKYRS FKVADEAEKY NLVLGAFVEG SAGDSLTFHN NQSFSTKDQD DATA SEQUENCE NDLNTGNcAV MFQGAWWYKN cHTSNLNGRY LRGTHGSFAN GINWKSGKGY DATA SEQUENCE NYSYKVSEMK VRPA 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 75 T HA 0.000 nan 4.350 nan 0.000 0.228 75 T C 0.000 174.642 174.700 -0.096 0.000 1.109 75 T CA 0.000 62.044 62.100 -0.093 0.000 1.349 75 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 76 G N 2.025 110.774 108.800 -0.085 0.000 2.451 76 G HA2 0.619 4.583 3.960 0.006 0.000 0.292 76 G HA3 0.619 4.583 3.960 0.006 0.000 0.292 76 G C -3.334 171.594 174.900 0.048 0.000 1.427 76 G CA -0.728 44.359 45.100 -0.022 0.000 0.792 76 G HN 0.154 nan 8.290 nan 0.000 0.498 77 P HA 0.305 nan 4.420 nan 0.000 0.275 77 P C -0.082 177.290 177.300 0.121 0.000 1.228 77 P CA -0.409 62.728 63.100 0.062 0.000 0.786 77 P CB 1.297 32.992 31.700 -0.008 0.000 0.927 78 R N 0.045 120.571 120.500 0.044 0.000 2.476 78 R HA 0.236 4.580 4.340 0.006 0.000 0.276 78 R C 0.384 176.674 176.300 -0.016 0.000 0.941 78 R CA -0.217 55.908 56.100 0.043 0.000 1.088 78 R CB 0.078 30.400 30.300 0.038 0.000 1.216 78 R HN 0.576 nan 8.270 nan 0.000 0.533 79 T N -4.258 110.266 114.554 -0.050 0.000 2.843 79 T HA 0.223 4.576 4.350 0.006 0.000 0.302 79 T C 0.866 175.495 174.700 -0.118 0.000 1.232 79 T CA -0.814 61.241 62.100 -0.075 0.000 1.009 79 T CB 1.581 70.401 68.868 -0.079 0.000 1.254 79 T HN 0.014 nan 8.240 nan 0.000 0.504 80 c N 0.588 119.112 118.600 -0.127 0.000 2.411 80 c HA 0.017 4.591 4.570 0.006 0.000 0.279 80 c C 2.654 176.625 174.090 -0.197 0.000 1.288 80 c CA 1.050 57.275 56.329 -0.174 0.000 1.764 80 c CB -1.212 41.220 42.510 -0.129 0.000 1.974 80 c HN 1.030 nan 8.230 nan 0.000 0.498 81 K N 1.433 121.723 120.400 -0.183 0.000 2.097 81 K HA -0.088 4.235 4.320 0.006 0.000 0.205 81 K C 1.471 177.976 176.600 -0.159 0.000 1.050 81 K CA 1.575 57.748 56.287 -0.190 0.000 0.938 81 K CB -0.484 31.893 32.500 -0.204 0.000 0.718 81 K HN 0.392 nan 8.250 nan 0.000 0.442 82 D N 0.383 120.700 120.400 -0.137 0.000 2.104 82 D HA -0.177 4.467 4.640 0.006 0.000 0.194 82 D C 1.908 178.123 176.300 -0.142 0.000 0.994 82 D CA 1.248 55.179 54.000 -0.114 0.000 0.830 82 D CB -0.241 40.509 40.800 -0.084 0.000 0.959 82 D HN 0.181 nan 8.370 nan 0.000 0.452 83 L N 0.163 121.261 121.223 -0.208 0.000 2.079 83 L HA -0.182 4.161 4.340 0.006 0.000 0.210 83 L C 2.414 179.140 176.870 -0.240 0.000 1.081 83 L CA 0.454 55.111 54.840 -0.306 0.000 0.752 83 L CB -0.337 41.388 42.059 -0.557 0.000 0.896 83 L HN 0.076 nan 8.230 nan 0.000 0.433 84 L N -0.141 120.938 121.223 -0.241 0.000 2.046 84 L HA -0.227 4.116 4.340 0.006 0.000 0.208 84 L C 1.951 178.667 176.870 -0.257 0.000 1.077 84 L CA 1.892 56.581 54.840 -0.252 0.000 0.747 84 L CB -0.680 41.274 42.059 -0.176 0.000 0.896 84 L HN 0.199 nan 8.230 nan 0.000 0.432 85 D N -0.442 119.860 120.400 -0.164 0.000 2.219 85 D HA -0.120 4.524 4.640 0.006 0.000 0.205 85 D C 2.016 178.252 176.300 -0.106 0.000 0.970 85 D CA 0.956 54.888 54.000 -0.113 0.000 0.851 85 D CB -0.060 40.690 40.800 -0.082 0.000 0.943 85 D HN 0.427 nan 8.370 nan 0.000 0.488 86 R N -0.638 119.803 120.500 -0.099 0.000 2.310 86 R HA 0.247 4.590 4.340 0.006 0.000 0.202 86 R C 1.089 177.310 176.300 -0.131 0.000 0.933 86 R CA 0.557 56.625 56.100 -0.053 0.000 1.054 86 R CB 0.569 30.891 30.300 0.036 0.000 0.985 86 R HN 0.125 nan 8.270 nan 0.000 0.489 87 G N 0.923 109.519 108.800 -0.341 0.000 2.148 87 G HA2 -0.221 3.743 3.960 0.006 0.000 0.203 87 G HA3 -0.221 3.743 3.960 0.006 0.000 0.203 87 G C -0.593 173.858 174.900 -0.749 0.000 0.993 87 G CA -0.499 44.229 45.100 -0.620 0.000 0.661 87 G HN 0.427 nan 8.290 nan 0.000 0.518 88 H N -0.049 118.683 119.070 -0.564 0.000 3.067 88 H HA 0.512 5.072 4.556 0.006 0.000 0.265 88 H C 0.704 175.799 175.328 -0.387 0.000 1.234 88 H CA -0.262 55.584 56.048 -0.338 0.000 1.452 88 H CB 0.049 29.648 29.762 -0.271 0.000 1.527 88 H HN 0.207 nan 8.280 nan 0.000 0.486 89 F N 1.312 121.306 119.950 0.073 0.000 2.749 89 F HA 0.128 4.659 4.527 0.006 0.000 0.300 89 F C 0.032 175.866 175.800 0.057 0.000 1.103 89 F CA -0.174 57.852 58.000 0.043 0.000 1.342 89 F CB 0.399 39.407 39.000 0.014 0.000 1.098 89 F HN 0.331 nan 8.300 nan 0.000 0.586 90 L N 0.110 121.474 121.223 0.235 0.000 2.289 90 L HA 0.325 4.668 4.340 0.006 0.000 0.285 90 L C 0.610 177.590 176.870 0.183 0.000 1.049 90 L CA -0.587 54.363 54.840 0.183 0.000 0.804 90 L CB 1.039 43.194 42.059 0.159 0.000 1.195 90 L HN -0.181 nan 8.230 nan 0.000 0.428 91 S N 1.557 117.332 115.700 0.125 0.000 2.568 91 S HA 0.654 5.127 4.470 0.006 0.000 0.282 91 S C 0.413 175.067 174.600 0.090 0.000 1.338 91 S CA 0.374 58.630 58.200 0.095 0.000 1.045 91 S CB 0.620 63.846 63.200 0.044 0.000 0.873 91 S HN 0.991 nan 8.310 nan 0.000 0.516 92 G N 1.090 109.915 108.800 0.042 0.000 2.324 92 G HA2 0.260 4.224 3.960 0.006 0.000 0.293 92 G HA3 0.260 4.224 3.960 0.006 0.000 0.293 92 G C -2.218 172.573 174.900 -0.182 0.000 1.297 92 G CA -1.148 43.920 45.100 -0.054 0.000 0.853 92 G HN 0.583 nan 8.290 nan 0.000 0.535 93 W N 1.354 122.549 121.300 -0.175 0.000 2.387 93 W HA 0.646 5.310 4.660 0.006 0.000 0.310 93 W C 0.331 176.653 176.519 -0.328 0.000 1.181 93 W CA 0.108 57.348 57.345 -0.175 0.000 1.333 93 W CB 0.585 29.947 29.460 -0.164 0.000 1.286 93 W HN 0.528 nan 8.180 nan 0.000 0.455 94 H N 0.063 119.158 119.070 0.042 0.000 2.710 94 H HA 0.502 5.062 4.556 0.006 0.000 0.361 94 H C 0.039 175.339 175.328 -0.045 0.000 1.175 94 H CA -1.032 54.998 56.048 -0.028 0.000 1.206 94 H CB 1.705 31.383 29.762 -0.141 0.000 1.750 94 H HN 0.119 nan 8.280 nan 0.000 0.553 95 T N 1.586 116.157 114.554 0.028 0.000 2.767 95 T HA 0.590 4.944 4.350 0.006 0.000 0.284 95 T C -0.066 174.491 174.700 -0.238 0.000 0.973 95 T CA -0.693 61.339 62.100 -0.114 0.000 0.996 95 T CB -0.252 68.522 68.868 -0.156 0.000 0.927 95 T HN 0.556 nan 8.240 nan 0.000 0.456 96 I N 1.440 121.828 120.570 -0.303 0.000 3.436 96 I HA 0.749 4.923 4.170 0.006 0.000 0.296 96 I C -1.549 174.225 176.117 -0.572 0.000 1.143 96 I CA -1.783 59.328 61.300 -0.314 0.000 1.009 96 I CB 1.664 39.586 38.000 -0.130 0.000 1.301 96 I HN 0.495 nan 8.210 nan 0.000 0.503 97 Y N 1.629 121.913 120.300 -0.027 0.000 2.338 97 Y HA 0.607 5.160 4.550 0.006 0.000 0.333 97 Y C -0.213 175.670 175.900 -0.028 0.000 0.968 97 Y CA -0.618 57.469 58.100 -0.023 0.000 1.123 97 Y CB 1.590 40.036 38.460 -0.023 0.000 1.165 97 Y HN 0.340 nan 8.280 nan 0.000 0.452 98 L N 4.494 125.766 121.223 0.081 0.000 2.490 98 L HA 0.347 4.691 4.340 0.006 0.000 0.245 98 L C -1.293 175.597 176.870 0.034 0.000 1.185 98 L CA -1.949 52.908 54.840 0.029 0.000 0.813 98 L CB 0.269 42.325 42.059 -0.005 0.000 1.233 98 L HN 0.353 nan 8.230 nan 0.000 0.489 99 P HA -0.194 nan 4.420 nan 0.000 0.218 99 P C 0.475 177.778 177.300 0.005 0.000 1.146 99 P CA 1.368 64.463 63.100 -0.008 0.000 0.820 99 P CB -0.057 31.622 31.700 -0.036 0.000 0.778 100 D N -3.172 117.237 120.400 0.015 0.000 2.360 100 D HA 0.007 4.651 4.640 0.006 0.000 0.210 100 D C 0.570 176.894 176.300 0.040 0.000 1.047 100 D CA -0.118 53.895 54.000 0.022 0.000 0.854 100 D CB -0.839 39.974 40.800 0.023 0.000 0.936 100 D HN 0.105 nan 8.370 nan 0.000 0.514 101 C N -0.462 118.880 119.300 0.071 0.000 5.277 101 C HA -0.163 4.301 4.460 0.006 0.000 0.225 101 C C 0.725 175.823 174.990 0.180 0.000 1.237 101 C CA -0.362 58.730 59.018 0.124 0.000 1.297 101 C CB -2.679 25.089 27.740 0.047 0.000 1.947 101 C HN 0.563 nan 8.230 nan 0.000 0.642 102 R N 2.339 122.904 120.500 0.108 0.000 2.502 102 R HA 0.209 4.553 4.340 0.006 0.000 0.292 102 R C -1.930 174.415 176.300 0.075 0.000 0.998 102 R CA 0.009 56.159 56.100 0.083 0.000 1.056 102 R CB 0.611 30.935 30.300 0.040 0.000 0.939 102 R HN 0.398 nan 8.270 nan 0.000 0.411 103 P HA 0.120 nan 4.420 nan 0.000 0.279 103 P C -1.139 176.067 177.300 -0.157 0.000 1.239 103 P CA -0.153 62.837 63.100 -0.185 0.000 0.789 103 P CB 1.095 32.731 31.700 -0.106 0.000 0.933 104 L N 2.421 123.512 121.223 -0.221 0.000 2.470 104 L HA 0.313 4.657 4.340 0.006 0.000 0.268 104 L C -0.604 176.202 176.870 -0.107 0.000 0.964 104 L CA -0.408 54.360 54.840 -0.121 0.000 0.839 104 L CB 2.414 44.424 42.059 -0.081 0.000 1.276 104 L HN 0.289 nan 8.230 nan 0.000 0.403 105 T N 4.151 118.677 114.554 -0.047 0.000 2.728 105 T HA 0.434 4.788 4.350 0.006 0.000 0.296 105 T C 0.007 174.822 174.700 0.191 0.000 0.940 105 T CA -0.296 61.827 62.100 0.038 0.000 1.013 105 T CB 0.998 69.873 68.868 0.012 0.000 0.912 105 T HN 0.433 nan 8.240 nan 0.000 0.484 106 V N 2.055 122.069 119.914 0.167 0.000 3.113 106 V HA 0.793 4.917 4.120 0.006 0.000 0.316 106 V C -0.643 175.278 176.094 -0.288 0.000 1.125 106 V CA -1.480 60.843 62.300 0.039 0.000 1.026 106 V CB 1.781 33.582 31.823 -0.036 0.000 1.080 106 V HN 0.594 nan 8.190 nan 0.000 0.444 107 L N 2.495 123.222 121.223 -0.827 0.000 2.255 107 L HA 0.608 4.951 4.340 0.006 0.000 0.289 107 L C -0.242 176.394 176.870 -0.391 0.000 1.046 107 L CA 0.104 54.299 54.840 -1.075 0.000 0.816 107 L CB 0.049 41.283 42.059 -1.375 0.000 1.197 107 L HN 0.914 nan 8.230 nan 0.000 0.427 108 c N 4.026 122.502 118.600 -0.207 0.000 2.325 108 c HA 0.308 4.882 4.570 0.006 0.000 0.347 108 c C 0.156 174.224 174.090 -0.037 0.000 1.263 108 c CA -0.724 55.560 56.329 -0.074 0.000 1.806 108 c CB 0.124 42.594 42.510 -0.068 0.000 2.405 108 c HN 0.715 nan 8.230 nan 0.000 0.537 109 D N 4.132 124.545 120.400 0.021 0.000 2.411 109 D HA 0.201 4.844 4.640 0.006 0.000 0.225 109 D C 0.542 176.911 176.300 0.114 0.000 1.156 109 D CA -0.223 53.813 54.000 0.062 0.000 0.874 109 D CB 0.680 41.523 40.800 0.070 0.000 1.034 109 D HN 0.372 nan 8.370 nan 0.000 0.502 110 M N 2.344 121.990 119.600 0.077 0.000 2.428 110 M HA 0.071 4.554 4.480 0.006 0.000 0.239 110 M C 0.788 177.148 176.300 0.101 0.000 1.121 110 M CA 0.110 55.458 55.300 0.080 0.000 1.019 110 M CB -0.005 32.641 32.600 0.076 0.000 1.485 110 M HN 0.296 nan 8.290 nan 0.000 0.484 111 D N 0.244 120.694 120.400 0.084 0.000 2.431 111 D HA 0.046 4.689 4.640 0.006 0.000 0.227 111 D C -0.109 176.207 176.300 0.027 0.000 1.030 111 D CA 0.786 54.815 54.000 0.049 0.000 0.897 111 D CB 0.767 41.581 40.800 0.023 0.000 1.058 111 D HN 0.061 nan 8.370 nan 0.000 0.500 112 T N 0.956 115.533 114.554 0.040 0.000 2.845 112 T HA 0.170 4.524 4.350 0.006 0.000 0.288 112 T C -0.381 174.366 174.700 0.079 0.000 0.980 112 T CA -0.323 61.759 62.100 -0.031 0.000 1.071 112 T CB 1.206 69.977 68.868 -0.161 0.000 0.941 112 T HN 0.056 nan 8.240 nan 0.000 0.487 113 D N 1.728 122.118 120.400 -0.016 0.000 2.810 113 D HA -0.202 4.441 4.640 0.006 0.000 0.224 113 D C 1.294 177.711 176.300 0.195 0.000 1.222 113 D CA 1.943 55.971 54.000 0.046 0.000 0.698 113 D CB -1.268 39.534 40.800 0.003 0.000 0.961 113 D HN 1.106 nan 8.370 nan 0.000 0.403 114 G N -0.606 108.252 108.800 0.096 0.000 2.284 114 G HA2 0.036 3.999 3.960 0.006 0.000 0.247 114 G HA3 0.036 3.999 3.960 0.006 0.000 0.247 114 G C 1.462 176.394 174.900 0.053 0.000 1.012 114 G CA 0.718 45.854 45.100 0.060 0.000 0.618 114 G HN 1.948 nan 8.290 nan 0.000 0.521 115 G N -1.147 107.738 108.800 0.142 0.000 2.828 115 G HA2 0.463 4.426 3.960 0.006 0.000 0.463 115 G HA3 0.463 4.426 3.960 0.006 0.000 0.463 115 G C 1.418 176.233 174.900 -0.141 0.000 1.394 115 G CA 1.252 46.414 45.100 0.105 0.000 0.862 115 G HN 2.587 nan 8.290 nan 0.000 0.540 116 G N -2.337 106.385 108.800 -0.130 0.000 2.132 116 G HA2 -0.135 3.828 3.960 0.006 0.000 0.234 116 G HA3 -0.135 3.828 3.960 0.006 0.000 0.234 116 G C 0.339 175.040 174.900 -0.332 0.000 0.989 116 G CA 0.892 45.834 45.100 -0.263 0.000 0.676 116 G HN 1.529 nan 8.290 nan 0.000 0.522 117 W N 0.743 122.004 121.300 -0.066 0.000 2.315 117 W HA 0.601 5.263 4.660 0.004 0.000 0.316 117 W C 0.584 177.063 176.519 -0.067 0.000 1.211 117 W CA -0.287 57.024 57.345 -0.056 0.000 1.201 117 W CB 1.141 30.564 29.460 -0.062 0.000 1.184 117 W HN 0.040 nan 8.180 nan 0.000 0.544 118 T N 2.929 117.599 114.554 0.193 0.000 2.749 118 T HA 0.374 4.728 4.350 0.006 0.000 0.287 118 T C -0.401 174.385 174.700 0.143 0.000 0.970 118 T CA -0.641 61.523 62.100 0.106 0.000 0.980 118 T CB 0.676 69.593 68.868 0.081 0.000 0.924 118 T HN 0.087 nan 8.240 nan 0.000 0.456 119 V N 5.540 125.485 119.914 0.051 0.000 2.383 119 V HA 0.293 4.416 4.120 0.006 0.000 0.275 119 V C 0.479 176.643 176.094 0.116 0.000 1.036 119 V CA -0.523 61.777 62.300 0.001 0.000 0.889 119 V CB 0.191 31.991 31.823 -0.039 0.000 0.985 119 V HN 0.981 nan 8.190 nan 0.000 0.459 120 F N 1.314 121.254 119.950 -0.016 0.000 2.704 120 F HA 0.498 5.029 4.527 0.007 0.000 0.304 120 F C 0.513 176.170 175.800 -0.238 0.000 1.094 120 F CA -0.120 57.827 58.000 -0.089 0.000 1.275 120 F CB 0.397 39.239 39.000 -0.263 0.000 1.073 120 F HN 0.443 nan 8.300 nan 0.000 0.586 121 Q N 1.914 121.357 119.800 -0.594 0.000 2.284 121 Q HA 0.428 4.772 4.340 0.006 0.000 0.269 121 Q C -1.722 173.946 176.000 -0.553 0.000 1.026 121 Q CA -0.512 55.038 55.803 -0.421 0.000 0.831 121 Q CB 2.727 31.475 28.738 0.017 0.000 1.322 121 Q HN 0.557 nan 8.270 nan 0.000 0.419 122 R N 3.073 123.201 120.500 -0.619 0.000 2.512 122 R HA 0.445 4.789 4.340 0.006 0.000 0.291 122 R C -1.217 174.959 176.300 -0.206 0.000 1.097 122 R CA -0.525 55.307 56.100 -0.448 0.000 0.940 122 R CB 0.994 30.933 30.300 -0.601 0.000 1.198 122 R HN 0.478 nan 8.270 nan 0.000 0.429 123 R N 3.333 123.739 120.500 -0.156 0.000 2.460 123 R HA 0.368 4.711 4.340 0.006 0.000 0.303 123 R C -0.212 176.097 176.300 0.015 0.000 0.968 123 R CA -0.569 55.485 56.100 -0.077 0.000 0.889 123 R CB 1.968 32.222 30.300 -0.077 0.000 1.123 123 R HN 0.475 nan 8.270 nan 0.000 0.455 124 V N 1.109 121.059 119.914 0.059 0.000 3.294 124 V HA -0.007 4.117 4.120 0.006 0.000 0.255 124 V C -0.178 175.942 176.094 0.044 0.000 1.528 124 V CA 1.227 63.558 62.300 0.052 0.000 1.086 124 V CB 0.517 32.358 31.823 0.030 0.000 0.906 124 V HN 0.898 nan 8.190 nan 0.000 0.433 125 D N -1.916 118.363 120.400 -0.201 0.000 2.424 125 D HA 0.193 4.837 4.640 0.006 0.000 0.428 125 D C 1.243 176.918 176.300 -1.040 0.000 1.148 125 D CA 0.920 54.665 54.000 -0.425 0.000 0.986 125 D CB 0.084 40.800 40.800 -0.141 0.000 1.461 125 D HN 0.728 nan 8.370 nan 0.000 0.447 126 G N 0.616 108.694 108.800 -1.204 0.000 2.136 126 G HA2 -0.288 3.675 3.960 0.006 0.000 0.242 126 G HA3 -0.288 3.675 3.960 0.006 0.000 0.242 126 G C 0.942 175.682 174.900 -0.266 0.000 0.989 126 G CA 0.812 45.355 45.100 -0.929 0.000 0.682 126 G HN 0.999 nan 8.290 nan 0.000 0.522 127 S N -1.662 113.947 115.700 -0.151 0.000 2.593 127 S HA 0.555 5.028 4.470 0.006 0.000 0.217 127 S C 0.598 175.243 174.600 0.075 0.000 0.966 127 S CA 0.497 58.682 58.200 -0.024 0.000 0.914 127 S CB 0.957 64.148 63.200 -0.014 0.000 0.776 127 S HN 0.859 nan 8.310 nan 0.000 0.523 128 V N 2.171 122.185 119.914 0.166 0.000 2.540 128 V HA 0.374 4.498 4.120 0.006 0.000 0.302 128 V C -0.671 175.638 176.094 0.358 0.000 1.035 128 V CA -1.000 61.464 62.300 0.273 0.000 0.873 128 V CB 1.764 33.826 31.823 0.398 0.000 0.992 128 V HN 0.226 nan 8.190 nan 0.000 0.428 129 D N 2.624 123.165 120.400 0.235 0.000 2.382 129 D HA 0.124 4.768 4.640 0.006 0.000 0.259 129 D C 0.130 176.576 176.300 0.244 0.000 1.224 129 D CA 0.368 54.504 54.000 0.227 0.000 0.894 129 D CB 0.725 41.583 40.800 0.097 0.000 1.127 129 D HN 0.400 nan 8.370 nan 0.000 0.487 130 F N 2.673 122.755 119.950 0.219 0.000 2.695 130 F HA 0.080 4.610 4.527 0.005 0.000 0.303 130 F C 0.553 176.526 175.800 0.289 0.000 1.091 130 F CA -0.426 57.758 58.000 0.308 0.000 1.300 130 F CB -0.050 39.182 39.000 0.387 0.000 1.071 130 F HN 0.377 nan 8.300 nan 0.000 0.578 131 Y N 3.123 123.548 120.300 0.208 0.000 2.636 131 Y HA 0.390 4.943 4.550 0.006 0.000 0.334 131 Y C 0.083 176.019 175.900 0.060 0.000 1.286 131 Y CA -0.728 57.457 58.100 0.141 0.000 1.688 131 Y CB -0.619 37.898 38.460 0.094 0.000 1.662 131 Y HN -0.188 nan 8.280 nan 0.000 0.465 132 R N 1.908 122.324 120.500 -0.139 0.000 2.912 132 R HA 0.288 4.631 4.340 0.006 0.000 0.262 132 R C -0.383 175.865 176.300 -0.086 0.000 1.057 132 R CA -0.801 55.167 56.100 -0.219 0.000 0.981 132 R CB 0.867 30.841 30.300 -0.543 0.000 1.201 132 R HN 0.603 nan 8.270 nan 0.000 0.484 133 D N -0.943 119.414 120.400 -0.071 0.000 2.478 133 D HA -0.001 4.642 4.640 0.006 0.000 0.274 133 D C 0.853 177.292 176.300 0.231 0.000 1.234 133 D CA -0.518 53.516 54.000 0.057 0.000 1.069 133 D CB 0.468 41.291 40.800 0.038 0.000 1.113 133 D HN 0.459 nan 8.370 nan 0.000 0.571 134 W N -0.094 121.260 121.300 0.091 0.000 2.409 134 W HA -0.002 4.660 4.660 0.004 0.000 0.299 134 W C 1.814 178.443 176.519 0.183 0.000 1.203 134 W CA 1.466 58.916 57.345 0.175 0.000 1.298 134 W CB -0.279 29.272 29.460 0.152 0.000 1.127 134 W HN 0.482 nan 8.180 nan 0.000 0.528 135 A N 0.183 123.186 122.820 0.305 0.000 2.019 135 A HA -0.165 4.158 4.320 0.006 0.000 0.219 135 A C 1.886 179.530 177.584 0.099 0.000 1.164 135 A CA 2.307 54.462 52.037 0.196 0.000 0.644 135 A CB -0.940 18.153 19.000 0.155 0.000 0.805 135 A HN 0.276 nan 8.150 nan 0.000 0.449 136 T N -2.248 112.337 114.554 0.051 0.000 2.983 136 T HA 0.026 4.380 4.350 0.006 0.000 0.250 136 T C 1.628 176.345 174.700 0.029 0.000 1.037 136 T CA 0.965 63.042 62.100 -0.039 0.000 1.142 136 T CB -0.340 68.374 68.868 -0.256 0.000 0.876 136 T HN 0.499 nan 8.240 nan 0.000 0.455 137 Y N 1.848 122.148 120.300 0.000 0.000 2.352 137 Y HA 0.001 4.554 4.550 0.006 0.000 0.292 137 Y C 2.510 178.387 175.900 -0.038 0.000 1.136 137 Y CA 0.930 59.048 58.100 0.030 0.000 1.227 137 Y CB 0.013 38.401 38.460 -0.120 0.000 0.991 137 Y HN 0.051 nan 8.280 nan 0.000 0.545 138 K N 0.854 121.232 120.400 -0.035 0.000 2.062 138 K HA -0.207 4.117 4.320 0.006 0.000 0.205 138 K C 1.851 178.464 176.600 0.022 0.000 1.051 138 K CA 1.789 58.009 56.287 -0.112 0.000 0.941 138 K CB -0.095 32.397 32.500 -0.014 0.000 0.719 138 K HN 0.520 nan 8.250 nan 0.000 0.440 139 Q N -0.265 119.585 119.800 0.082 0.000 2.398 139 Q HA 0.136 4.479 4.340 0.006 0.000 0.204 139 Q C 0.398 176.462 176.000 0.107 0.000 0.932 139 Q CA 0.583 56.438 55.803 0.086 0.000 0.916 139 Q CB 0.279 29.064 28.738 0.078 0.000 1.024 139 Q HN 0.297 nan 8.270 nan 0.000 0.504 140 G N 1.276 110.197 108.800 0.201 0.000 2.712 140 G HA2 -0.032 3.931 3.960 0.006 0.000 0.686 140 G HA3 -0.032 3.931 3.960 0.006 0.000 0.686 140 G C -0.633 174.394 174.900 0.211 0.000 1.321 140 G CA -0.389 44.828 45.100 0.195 0.000 0.813 140 G HN 0.611 nan 8.290 nan 0.000 0.599 141 F N -1.321 118.639 119.950 0.016 0.000 2.719 141 F HA 0.894 5.424 4.527 0.006 0.000 0.309 141 F C 0.655 176.451 175.800 -0.006 0.000 1.138 141 F CA 0.056 58.018 58.000 -0.063 0.000 0.943 141 F CB 1.080 39.961 39.000 -0.197 0.000 1.304 141 F HN 2.495 nan 8.300 nan 0.000 0.445 142 G N 0.727 109.619 108.800 0.153 0.000 2.378 142 G HA2 0.408 4.372 3.960 0.006 0.000 0.198 142 G HA3 0.408 4.372 3.960 0.006 0.000 0.198 142 G C -1.337 173.612 174.900 0.081 0.000 1.223 142 G CA -0.387 44.794 45.100 0.134 0.000 1.088 142 G HN 1.830 nan 8.290 nan 0.000 0.530 143 S N -0.855 114.920 115.700 0.125 0.000 2.571 143 S HA 0.593 5.066 4.470 0.006 0.000 0.284 143 S C 1.266 175.870 174.600 0.007 0.000 1.128 143 S CA 0.108 58.316 58.200 0.014 0.000 0.970 143 S CB 1.492 64.713 63.200 0.036 0.000 1.039 143 S HN 0.784 nan 8.310 nan 0.000 0.485 144 R N 2.478 122.772 120.500 -0.343 0.000 2.200 144 R HA -0.047 4.297 4.340 0.006 0.000 0.234 144 R C 1.057 177.357 176.300 -0.001 0.000 1.127 144 R CA 0.882 56.636 56.100 -0.578 0.000 0.989 144 R CB -0.478 28.830 30.300 -1.653 0.000 0.869 144 R HN 0.498 nan 8.270 nan 0.000 0.459 145 L N -0.459 120.746 121.223 -0.031 0.000 2.456 145 L HA -0.013 4.331 4.340 0.006 0.000 0.224 145 L C 1.424 178.385 176.870 0.151 0.000 1.148 145 L CA 1.421 56.300 54.840 0.065 0.000 0.825 145 L CB -0.461 41.606 42.059 0.014 0.000 0.937 145 L HN 0.302 nan 8.230 nan 0.000 0.450 146 G N -2.288 106.645 108.800 0.222 0.000 3.453 146 G HA2 0.172 4.136 3.960 0.006 0.000 0.165 146 G HA3 0.172 4.136 3.960 0.006 0.000 0.165 146 G C -0.757 174.350 174.900 0.345 0.000 1.220 146 G CA -0.552 44.691 45.100 0.238 0.000 1.305 146 G HN 0.096 nan 8.290 nan 0.000 0.695 147 E N 0.160 120.524 120.200 0.273 0.000 2.366 147 E HA 0.530 4.884 4.350 0.006 0.000 0.266 147 E C -0.864 175.991 176.600 0.426 0.000 1.051 147 E CA 0.124 56.698 56.400 0.291 0.000 0.884 147 E CB 1.063 30.957 29.700 0.323 0.000 1.006 147 E HN 0.484 nan 8.360 nan 0.000 0.417 148 F N -1.128 119.004 119.950 0.302 0.000 2.807 148 F HA 0.455 4.985 4.527 0.006 0.000 0.316 148 F C -2.098 173.736 175.800 0.056 0.000 1.162 148 F CA -1.276 56.759 58.000 0.058 0.000 0.910 148 F CB 1.147 40.197 39.000 0.083 0.000 1.314 148 F HN 0.509 nan 8.300 nan 0.000 0.454 149 W N 5.564 126.634 121.300 -0.383 0.000 2.619 149 W HA 0.374 5.037 4.660 0.004 0.000 0.327 149 W C -0.403 176.111 176.519 -0.009 0.000 1.027 149 W CA -0.889 56.293 57.345 -0.273 0.000 1.233 149 W CB 2.082 31.080 29.460 -0.770 0.000 1.370 149 W HN 0.875 nan 8.180 nan 0.000 0.453 150 L N 4.720 125.839 121.223 -0.174 0.000 2.187 150 L HA 0.011 4.355 4.340 0.006 0.000 0.213 150 L C 0.915 177.688 176.870 -0.161 0.000 1.100 150 L CA 2.233 57.026 54.840 -0.078 0.000 0.765 150 L CB -0.423 41.624 42.059 -0.021 0.000 0.904 150 L HN 0.751 nan 8.230 nan 0.000 0.437 151 G N -0.796 107.815 108.800 -0.314 0.000 3.233 151 G HA2 -0.200 3.764 3.960 0.006 0.000 0.686 151 G HA3 -0.200 3.764 3.960 0.006 0.000 0.686 151 G C -0.004 174.826 174.900 -0.116 0.000 1.153 151 G CA -0.188 44.913 45.100 0.002 0.000 0.853 151 G HN 0.124 nan 8.290 nan 0.000 0.582 152 N N 1.026 119.662 118.700 -0.106 0.000 2.104 152 N HA -0.098 4.646 4.740 0.006 0.000 0.190 152 N C 1.725 177.038 175.510 -0.327 0.000 1.024 152 N CA 1.621 54.366 53.050 -0.507 0.000 0.853 152 N CB -0.130 37.432 38.487 -1.541 0.000 1.008 152 N HN 0.671 nan 8.380 nan 0.000 0.424 153 D N 0.975 121.290 120.400 -0.142 0.000 2.103 153 D HA -0.124 4.519 4.640 0.006 0.000 0.190 153 D C 1.545 177.884 176.300 0.065 0.000 0.997 153 D CA 0.932 54.995 54.000 0.105 0.000 0.833 153 D CB -0.508 40.362 40.800 0.118 0.000 0.961 153 D HN 0.233 nan 8.370 nan 0.000 0.447 154 N N 0.589 119.280 118.700 -0.015 0.000 2.094 154 N HA -0.128 4.615 4.740 0.006 0.000 0.191 154 N C 2.146 177.609 175.510 -0.079 0.000 1.023 154 N CA 0.540 53.565 53.050 -0.042 0.000 0.857 154 N CB -0.373 38.080 38.487 -0.057 0.000 1.013 154 N HN 0.317 nan 8.380 nan 0.000 0.426 155 I N 0.421 120.905 120.570 -0.144 0.000 2.286 155 I HA -0.257 3.917 4.170 0.006 0.000 0.248 155 I C 2.470 178.522 176.117 -0.108 0.000 1.115 155 I CA 1.025 62.193 61.300 -0.219 0.000 1.392 155 I CB -0.349 37.405 38.000 -0.409 0.000 1.065 155 I HN 0.325 nan 8.210 nan 0.000 0.418 156 H N 1.433 120.442 119.070 -0.103 0.000 2.307 156 H HA -0.115 4.444 4.556 0.004 0.000 0.303 156 H C 2.292 177.599 175.328 -0.035 0.000 1.073 156 H CA 1.512 57.531 56.048 -0.048 0.000 1.338 156 H CB 0.160 29.955 29.762 0.054 0.000 1.389 156 H HN 0.278 nan 8.280 nan 0.000 0.503 157 A N 1.908 124.575 122.820 -0.255 0.000 1.903 157 A HA -0.188 4.136 4.320 0.006 0.000 0.219 157 A C 2.790 180.263 177.584 -0.186 0.000 1.191 157 A CA 1.730 53.612 52.037 -0.257 0.000 0.638 157 A CB -1.154 17.788 19.000 -0.096 0.000 0.823 157 A HN 0.495 nan 8.150 nan 0.000 0.451 158 L N -0.547 120.604 121.223 -0.120 0.000 2.127 158 L HA -0.118 4.226 4.340 0.006 0.000 0.211 158 L C 1.904 178.730 176.870 -0.074 0.000 1.089 158 L CA 1.692 56.487 54.840 -0.076 0.000 0.757 158 L CB -0.344 41.688 42.059 -0.045 0.000 0.899 158 L HN 0.682 nan 8.230 nan 0.000 0.434 159 T N -4.602 109.887 114.554 -0.108 0.000 3.313 159 T HA 0.452 4.806 4.350 0.006 0.000 0.263 159 T C 0.943 175.566 174.700 -0.129 0.000 0.983 159 T CA 0.154 62.203 62.100 -0.085 0.000 0.963 159 T CB 0.887 69.712 68.868 -0.072 0.000 1.141 159 T HN 0.143 nan 8.240 nan 0.000 0.526 160 A N 1.067 123.775 122.820 -0.187 0.000 1.970 160 A HA 0.144 4.468 4.320 0.006 0.000 0.216 160 A C 2.120 179.651 177.584 -0.089 0.000 1.170 160 A CA 0.923 52.828 52.037 -0.220 0.000 0.645 160 A CB -0.077 18.753 19.000 -0.283 0.000 0.816 160 A HN 0.628 nan 8.150 nan 0.000 0.447 161 Q N -2.750 117.011 119.800 -0.066 0.000 1.898 161 Q HA 0.161 4.504 4.340 0.006 0.000 0.153 161 Q C 1.449 177.434 176.000 -0.024 0.000 0.491 161 Q CA 0.251 56.032 55.803 -0.037 0.000 0.755 161 Q CB -0.017 28.701 28.738 -0.033 0.000 0.957 161 Q HN 0.475 nan 8.270 nan 0.000 0.334 162 G N 1.965 110.751 108.800 -0.023 0.000 3.352 162 G HA2 0.063 4.027 3.960 0.006 0.000 0.236 162 G HA3 0.063 4.027 3.960 0.006 0.000 0.236 162 G C 0.057 174.954 174.900 -0.006 0.000 1.324 162 G CA 0.954 46.045 45.100 -0.015 0.000 1.404 162 G HN 0.328 nan 8.290 nan 0.000 0.542 163 T N -0.530 114.026 114.554 0.002 0.000 1.654 163 T HA -0.172 4.181 4.350 0.006 0.000 0.631 163 T C 0.203 174.925 174.700 0.038 0.000 0.940 163 T CA 0.534 62.648 62.100 0.023 0.000 3.353 163 T CB -1.571 67.313 68.868 0.027 0.000 1.933 163 T HN 0.635 nan 8.240 nan 0.000 0.395 164 S N 4.927 120.670 115.700 0.072 0.000 2.489 164 S HA 0.592 5.066 4.470 0.006 0.000 0.291 164 S C 0.130 174.840 174.600 0.183 0.000 1.151 164 S CA -0.928 57.332 58.200 0.101 0.000 1.082 164 S CB 1.556 64.829 63.200 0.121 0.000 1.019 164 S HN 0.921 nan 8.310 nan 0.000 0.492 165 E N 1.471 121.778 120.200 0.179 0.000 2.343 165 E HA 0.502 4.856 4.350 0.006 0.000 0.269 165 E C -0.944 175.909 176.600 0.422 0.000 1.047 165 E CA -0.875 55.694 56.400 0.282 0.000 0.874 165 E CB 0.625 30.474 29.700 0.248 0.000 1.033 165 E HN 0.390 nan 8.360 nan 0.000 0.409 166 L N 2.049 123.510 121.223 0.398 0.000 2.317 166 L HA 0.428 4.772 4.340 0.006 0.000 0.281 166 L C -0.531 176.478 176.870 0.232 0.000 1.024 166 L CA -0.415 54.590 54.840 0.275 0.000 0.810 166 L CB 1.351 43.437 42.059 0.045 0.000 1.240 166 L HN 0.622 nan 8.230 nan 0.000 0.427 167 R N 2.249 122.712 120.500 -0.062 0.000 2.670 167 R HA 0.679 5.023 4.340 0.006 0.000 0.289 167 R C -1.332 174.818 176.300 -0.250 0.000 0.965 167 R CA -0.503 55.429 56.100 -0.279 0.000 0.899 167 R CB 1.813 31.539 30.300 -0.957 0.000 1.173 167 R HN 0.704 nan 8.270 nan 0.000 0.456 168 T N 2.689 117.154 114.554 -0.148 0.000 2.809 168 T HA 0.281 4.635 4.350 0.006 0.000 0.284 168 T C -1.285 173.252 174.700 -0.272 0.000 0.992 168 T CA -0.713 61.255 62.100 -0.221 0.000 0.957 168 T CB 1.143 69.891 68.868 -0.200 0.000 0.942 168 T HN 0.410 nan 8.240 nan 0.000 0.439 169 D N 3.281 123.498 120.400 -0.306 0.000 2.308 169 D HA 0.527 5.170 4.640 0.006 0.000 0.242 169 D C -0.558 175.547 176.300 -0.325 0.000 1.059 169 D CA -0.283 53.565 54.000 -0.254 0.000 0.830 169 D CB 1.931 42.593 40.800 -0.229 0.000 1.161 169 D HN 0.351 nan 8.370 nan 0.000 0.494 170 L N 1.579 122.590 121.223 -0.354 0.000 2.408 170 L HA 0.568 4.912 4.340 0.006 0.000 0.268 170 L C -0.789 175.852 176.870 -0.383 0.000 0.986 170 L CA -1.000 53.501 54.840 -0.566 0.000 0.820 170 L CB 2.582 44.014 42.059 -1.046 0.000 1.303 170 L HN -0.018 nan 8.230 nan 0.000 0.411 171 V N 1.174 120.891 119.914 -0.329 0.000 2.524 171 V HA 0.245 4.368 4.120 0.006 0.000 0.297 171 V C -0.651 175.380 176.094 -0.105 0.000 1.035 171 V CA -0.835 61.263 62.300 -0.338 0.000 0.867 171 V CB 1.836 33.329 31.823 -0.550 0.000 1.004 171 V HN 0.852 nan 8.190 nan 0.000 0.426 172 D N 2.925 123.317 120.400 -0.012 0.000 2.414 172 D HA 0.195 4.838 4.640 0.006 0.000 0.259 172 D C 0.698 176.965 176.300 -0.056 0.000 1.269 172 D CA -0.251 53.800 54.000 0.086 0.000 1.028 172 D CB 0.622 41.415 40.800 -0.011 0.000 1.093 172 D HN 0.260 nan 8.370 nan 0.000 0.545 173 F N -1.161 118.883 119.950 0.157 0.000 2.615 173 F HA 0.127 4.657 4.527 0.006 0.000 0.297 173 F C 1.811 177.642 175.800 0.052 0.000 1.124 173 F CA 0.366 58.422 58.000 0.093 0.000 1.451 173 F CB -0.017 39.038 39.000 0.093 0.000 1.103 173 F HN 0.323 nan 8.300 nan 0.000 0.569 174 E N 0.015 120.322 120.200 0.179 0.000 2.359 174 E HA -0.051 4.302 4.350 0.006 0.000 0.187 174 E C -0.296 176.322 176.600 0.030 0.000 1.081 174 E CA 0.061 56.516 56.400 0.093 0.000 0.929 174 E CB -0.154 29.587 29.700 0.069 0.000 1.086 174 E HN 0.140 nan 8.360 nan 0.000 0.462 175 D N 0.970 121.352 120.400 -0.030 0.000 2.945 175 D HA -0.162 4.481 4.640 0.006 0.000 0.225 175 D C -0.762 175.450 176.300 -0.147 0.000 1.158 175 D CA 0.664 54.595 54.000 -0.114 0.000 0.805 175 D CB -1.083 39.708 40.800 -0.015 0.000 1.098 175 D HN 0.314 nan 8.370 nan 0.000 0.426 176 N N 0.450 119.075 118.700 -0.125 0.000 2.479 176 N HA 0.231 4.974 4.740 0.006 0.000 0.285 176 N C -0.212 175.221 175.510 -0.127 0.000 1.075 176 N CA -0.037 52.992 53.050 -0.035 0.000 0.967 176 N CB 0.529 39.016 38.487 -0.001 0.000 1.137 176 N HN 0.036 nan 8.380 nan 0.000 0.472 177 Y N 0.760 121.057 120.300 -0.005 0.000 2.320 177 Y HA 0.285 4.839 4.550 0.006 0.000 0.334 177 Y C 0.649 176.556 175.900 0.012 0.000 1.055 177 Y CA -0.479 57.611 58.100 -0.016 0.000 1.143 177 Y CB 1.062 39.501 38.460 -0.035 0.000 1.193 177 Y HN 0.223 nan 8.280 nan 0.000 0.477 178 Q N 3.580 123.434 119.800 0.089 0.000 2.387 178 Q HA 0.710 5.054 4.340 0.006 0.000 0.273 178 Q C -1.401 174.612 176.000 0.022 0.000 1.089 178 Q CA -1.038 54.791 55.803 0.044 0.000 0.824 178 Q CB 2.946 31.647 28.738 -0.061 0.000 1.367 178 Q HN 0.627 nan 8.270 nan 0.000 0.443 179 F N -1.184 118.663 119.950 -0.172 0.000 2.662 179 F HA 0.936 5.467 4.527 0.006 0.000 0.312 179 F C -1.865 173.834 175.800 -0.169 0.000 1.113 179 F CA -1.180 56.682 58.000 -0.230 0.000 0.951 179 F CB 1.140 40.024 39.000 -0.193 0.000 1.344 179 F HN 0.591 nan 8.300 nan 0.000 0.462 180 A N 2.134 124.829 122.820 -0.209 0.000 2.515 180 A HA 0.788 5.112 4.320 0.006 0.000 0.298 180 A C -1.720 175.882 177.584 0.029 0.000 1.059 180 A CA -0.917 51.037 52.037 -0.139 0.000 0.698 180 A CB 2.027 21.132 19.000 0.176 0.000 1.289 180 A HN 0.972 nan 8.150 nan 0.000 0.404 181 K N 0.908 121.194 120.400 -0.189 0.000 2.468 181 K HA 0.664 4.988 4.320 0.006 0.000 0.252 181 K C -2.243 174.165 176.600 -0.320 0.000 0.932 181 K CA -0.400 55.838 56.287 -0.083 0.000 0.794 181 K CB 1.475 33.982 32.500 0.011 0.000 1.241 181 K HN 0.655 nan 8.250 nan 0.000 0.428 182 Y N 1.964 122.342 120.300 0.129 0.000 2.406 182 Y HA 0.286 4.839 4.550 0.004 0.000 0.340 182 Y C 0.885 176.876 175.900 0.152 0.000 0.975 182 Y CA -1.023 57.173 58.100 0.161 0.000 1.056 182 Y CB 1.878 40.476 38.460 0.230 0.000 1.210 182 Y HN 0.636 nan 8.280 nan 0.000 0.448 183 R N 1.468 122.110 120.500 0.236 0.000 2.153 183 R HA -0.150 4.194 4.340 0.006 0.000 0.252 183 R C -0.141 176.274 176.300 0.193 0.000 1.158 183 R CA 1.735 57.937 56.100 0.170 0.000 0.975 183 R CB -0.135 30.243 30.300 0.130 0.000 0.871 183 R HN 0.714 nan 8.270 nan 0.000 0.450 184 S N -3.109 112.738 115.700 0.245 0.000 2.565 184 S HA 0.548 5.021 4.470 0.006 0.000 0.269 184 S C -1.277 173.495 174.600 0.287 0.000 1.153 184 S CA -1.022 57.309 58.200 0.220 0.000 0.835 184 S CB 1.463 64.740 63.200 0.128 0.000 1.122 184 S HN 0.134 nan 8.310 nan 0.000 0.462 185 F N 0.297 120.279 119.950 0.053 0.000 2.623 185 F HA 0.739 5.271 4.527 0.008 0.000 0.323 185 F C -0.877 174.899 175.800 -0.040 0.000 1.158 185 F CA 0.222 58.216 58.000 -0.009 0.000 1.030 185 F CB 0.893 39.914 39.000 0.035 0.000 1.280 185 F HN 1.197 nan 8.300 nan 0.000 0.474 186 K N 3.924 123.833 120.400 -0.819 0.000 2.542 186 K HA 0.822 5.145 4.320 0.006 0.000 0.259 186 K C -2.104 174.086 176.600 -0.683 0.000 0.932 186 K CA -0.297 55.631 56.287 -0.599 0.000 0.820 186 K CB 1.175 33.531 32.500 -0.239 0.000 1.345 186 K HN 1.732 nan 8.250 nan 0.000 0.432 187 V N -0.484 119.171 119.914 -0.431 0.000 2.540 187 V HA 0.932 5.056 4.120 0.006 0.000 0.302 187 V C 0.451 176.550 176.094 0.008 0.000 1.035 187 V CA -0.255 61.922 62.300 -0.206 0.000 0.873 187 V CB 0.939 32.697 31.823 -0.108 0.000 0.992 187 V HN 1.802 nan 8.190 nan 0.000 0.428 188 A N 4.518 127.320 122.820 -0.031 0.000 2.364 188 A HA 0.391 4.715 4.320 0.006 0.000 0.258 188 A C 0.512 177.866 177.584 -0.384 0.000 1.131 188 A CA 0.370 52.329 52.037 -0.131 0.000 0.800 188 A CB -0.073 18.873 19.000 -0.089 0.000 1.086 188 A HN 1.203 nan 8.150 nan 0.000 0.508 189 D N -1.223 118.781 120.400 -0.661 0.000 2.478 189 D HA 0.048 4.691 4.640 0.006 0.000 0.269 189 D C 0.697 176.648 176.300 -0.582 0.000 1.232 189 D CA -0.034 53.549 54.000 -0.694 0.000 1.059 189 D CB 0.558 41.015 40.800 -0.572 0.000 1.104 189 D HN 0.679 nan 8.370 nan 0.000 0.566 190 E N -0.341 119.462 120.200 -0.663 0.000 2.118 190 E HA -0.200 4.154 4.350 0.006 0.000 0.195 190 E C 2.058 178.480 176.600 -0.298 0.000 0.992 190 E CA 1.268 57.191 56.400 -0.795 0.000 0.804 190 E CB -0.281 29.227 29.700 -0.321 0.000 0.741 190 E HN 0.556 nan 8.360 nan 0.000 0.458 191 A N 0.931 123.639 122.820 -0.186 0.000 1.917 191 A HA -0.222 4.102 4.320 0.006 0.000 0.219 191 A C 1.795 179.326 177.584 -0.089 0.000 1.182 191 A CA 1.724 53.702 52.037 -0.099 0.000 0.633 191 A CB -0.400 18.558 19.000 -0.069 0.000 0.819 191 A HN 0.283 nan 8.150 nan 0.000 0.448 192 E N -0.664 119.466 120.200 -0.117 0.000 2.403 192 E HA 0.135 4.488 4.350 0.006 0.000 0.188 192 E C -0.585 176.005 176.600 -0.017 0.000 1.056 192 E CA -0.265 56.099 56.400 -0.060 0.000 0.892 192 E CB -0.175 29.489 29.700 -0.061 0.000 1.049 192 E HN 0.443 nan 8.360 nan 0.000 0.465 193 K N 0.428 120.800 120.400 -0.047 0.000 3.490 193 K HA -0.245 4.079 4.320 0.006 0.000 0.273 193 K C -1.023 175.726 176.600 0.249 0.000 0.916 193 K CA 0.324 56.696 56.287 0.140 0.000 0.718 193 K CB -1.473 31.188 32.500 0.269 0.000 1.477 193 K HN 0.380 nan 8.250 nan 0.000 0.452 194 Y N -2.280 118.121 120.300 0.169 0.000 3.225 194 Y HA -0.349 4.204 4.550 0.006 0.000 0.211 194 Y C 0.960 176.993 175.900 0.222 0.000 1.223 194 Y CA 0.958 59.109 58.100 0.084 0.000 1.284 194 Y CB -1.956 36.462 38.460 -0.071 0.000 1.367 194 Y HN 0.557 nan 8.280 nan 0.000 0.566 195 N N 0.924 119.768 118.700 0.239 0.000 2.458 195 N HA 0.070 4.814 4.740 0.006 0.000 0.258 195 N C -0.019 175.501 175.510 0.017 0.000 1.219 195 N CA -0.209 52.959 53.050 0.197 0.000 0.902 195 N CB 0.567 39.112 38.487 0.096 0.000 1.076 195 N HN 0.523 nan 8.380 nan 0.000 0.455 196 L N 3.963 125.103 121.223 -0.137 0.000 2.360 196 L HA 0.175 4.519 4.340 0.006 0.000 0.276 196 L C -0.771 175.903 176.870 -0.327 0.000 1.121 196 L CA -0.434 54.090 54.840 -0.526 0.000 0.845 196 L CB 0.871 42.394 42.059 -0.894 0.000 1.143 196 L HN 0.337 nan 8.230 nan 0.000 0.452 197 V N 6.559 126.258 119.914 -0.359 0.000 2.349 197 V HA 0.373 4.497 4.120 0.006 0.000 0.284 197 V C -0.302 175.665 176.094 -0.213 0.000 1.014 197 V CA -0.546 61.620 62.300 -0.223 0.000 0.826 197 V CB 1.613 33.341 31.823 -0.158 0.000 1.009 197 V HN 0.526 nan 8.190 nan 0.000 0.431 198 L N 4.204 125.355 121.223 -0.121 0.000 2.354 198 L HA 0.996 5.340 4.340 0.006 0.000 0.269 198 L C 0.609 177.518 176.870 0.065 0.000 1.005 198 L CA 0.302 55.122 54.840 -0.033 0.000 0.819 198 L CB 2.083 44.096 42.059 -0.076 0.000 1.311 198 L HN 0.624 nan 8.230 nan 0.000 0.423 199 G N 1.703 110.597 108.800 0.156 0.000 2.509 199 G HA2 0.618 4.582 3.960 0.006 0.000 0.269 199 G HA3 0.618 4.582 3.960 0.006 0.000 0.269 199 G C -0.862 174.201 174.900 0.273 0.000 1.416 199 G CA -0.258 44.953 45.100 0.185 0.000 1.052 199 G HN 0.954 nan 8.290 nan 0.000 0.542 200 A N -1.005 121.960 122.820 0.242 0.000 2.354 200 A HA 0.543 4.867 4.320 0.006 0.000 0.269 200 A C -0.398 177.364 177.584 0.297 0.000 1.109 200 A CA -0.599 51.591 52.037 0.255 0.000 0.800 200 A CB 0.228 19.323 19.000 0.158 0.000 1.045 200 A HN 0.658 nan 8.150 nan 0.000 0.489 201 F N 3.014 123.038 119.950 0.123 0.000 2.571 201 F HA 0.237 4.766 4.527 0.003 0.000 0.384 201 F C 1.191 176.930 175.800 -0.101 0.000 1.058 201 F CA 0.620 58.536 58.000 -0.139 0.000 1.200 201 F CB 1.046 40.002 39.000 -0.073 0.000 1.077 201 F HN 0.373 nan 8.300 nan 0.000 0.558 202 V N 4.730 124.282 119.914 -0.603 0.000 3.263 202 V HA 0.250 4.374 4.120 0.006 0.000 0.248 202 V C -0.232 175.497 176.094 -0.608 0.000 1.145 202 V CA 1.569 63.620 62.300 -0.416 0.000 1.107 202 V CB -0.415 31.292 31.823 -0.193 0.000 0.797 202 V HN 0.930 nan 8.190 nan 0.000 0.467 203 E N -1.392 118.126 120.200 -1.137 0.000 2.383 203 E HA 0.517 4.870 4.350 0.006 0.000 0.274 203 E C -0.502 175.554 176.600 -0.906 0.000 1.205 203 E CA -0.524 55.362 56.400 -0.858 0.000 0.912 203 E CB 0.701 30.223 29.700 -0.296 0.000 1.345 203 E HN 1.054 nan 8.360 nan 0.000 0.413 204 G N -0.065 108.391 108.800 -0.575 0.000 2.312 204 G HA2 0.224 4.187 3.960 0.006 0.000 0.322 204 G HA3 0.224 4.187 3.960 0.006 0.000 0.322 204 G C 0.169 174.730 174.900 -0.564 0.000 1.645 204 G CA -0.134 44.333 45.100 -1.055 0.000 0.919 204 G HN 1.074 nan 8.290 nan 0.000 0.699 205 S N -0.208 115.089 115.700 -0.671 0.000 2.547 205 S HA 0.197 4.670 4.470 0.006 0.000 0.235 205 S C 2.130 176.662 174.600 -0.113 0.000 0.980 205 S CA 1.666 59.750 58.200 -0.193 0.000 0.941 205 S CB 0.311 63.496 63.200 -0.024 0.000 0.763 205 S HN 1.896 nan 8.310 nan 0.000 0.532 206 A N 1.115 123.832 122.820 -0.172 0.000 2.147 206 A HA 0.595 4.919 4.320 0.006 0.000 0.211 206 A C 1.382 179.075 177.584 0.182 0.000 1.160 206 A CA 0.383 52.378 52.037 -0.070 0.000 0.781 206 A CB -0.852 17.930 19.000 -0.363 0.000 0.842 206 A HN 1.454 nan 8.150 nan 0.000 0.475 207 G N -0.471 108.424 108.800 0.158 0.000 2.828 207 G HA2 -0.073 3.890 3.960 0.006 0.000 0.463 207 G HA3 -0.073 3.890 3.960 0.006 0.000 0.463 207 G C -0.845 174.060 174.900 0.008 0.000 1.394 207 G CA -0.055 45.097 45.100 0.088 0.000 0.862 207 G HN 0.464 nan 8.290 nan 0.000 0.540 208 D N -0.400 119.718 120.400 -0.471 0.000 2.274 208 D HA 0.634 5.278 4.640 0.006 0.000 0.239 208 D C 0.491 176.667 176.300 -0.207 0.000 1.104 208 D CA 0.144 53.842 54.000 -0.503 0.000 0.840 208 D CB 1.015 41.261 40.800 -0.924 0.000 1.100 208 D HN 0.399 nan 8.370 nan 0.000 0.477 209 S N 3.305 118.869 115.700 -0.227 0.000 3.025 209 S HA 0.136 4.610 4.470 0.006 0.000 0.251 209 S C 0.414 174.745 174.600 -0.449 0.000 0.954 209 S CA -0.372 57.439 58.200 -0.649 0.000 1.092 209 S CB 0.283 62.516 63.200 -1.611 0.000 1.079 209 S HN 0.490 nan 8.310 nan 0.000 0.543 210 L N 0.027 121.246 121.223 -0.007 0.000 3.017 210 L HA 0.369 4.713 4.340 0.006 0.000 0.265 210 L C 1.832 178.816 176.870 0.190 0.000 1.128 210 L CA 0.986 55.903 54.840 0.128 0.000 0.984 210 L CB -0.240 41.821 42.059 0.004 0.000 1.464 210 L HN 0.150 nan 8.230 nan 0.000 0.556 211 T N -0.037 114.638 114.554 0.201 0.000 2.708 211 T HA -0.216 4.138 4.350 0.006 0.000 0.266 211 T C 1.603 176.404 174.700 0.169 0.000 1.037 211 T CA 2.161 64.370 62.100 0.182 0.000 1.146 211 T CB -0.521 68.469 68.868 0.203 0.000 0.865 211 T HN 0.380 nan 8.240 nan 0.000 0.435 212 F N 1.854 121.827 119.950 0.039 0.000 2.135 212 F HA -0.283 4.250 4.527 0.010 0.000 0.300 212 F C 2.008 177.775 175.800 -0.055 0.000 1.074 212 F CA 1.660 59.646 58.000 -0.024 0.000 1.262 212 F CB -0.280 38.681 39.000 -0.065 0.000 1.013 212 F HN 0.377 nan 8.300 nan 0.000 0.489 213 H N -0.462 118.735 119.070 0.213 0.000 2.538 213 H HA 0.074 4.633 4.556 0.005 0.000 0.286 213 H C 0.226 175.527 175.328 -0.045 0.000 1.035 213 H CA -0.182 55.938 56.048 0.121 0.000 1.169 213 H CB -0.705 29.219 29.762 0.270 0.000 1.417 213 H HN 0.152 nan 8.280 nan 0.000 0.567 214 N N 2.037 120.739 118.700 0.003 0.000 2.454 214 N HA -0.134 4.610 4.740 0.006 0.000 0.260 214 N C 0.404 175.879 175.510 -0.057 0.000 1.218 214 N CA 0.574 53.592 53.050 -0.053 0.000 0.904 214 N CB 0.142 38.611 38.487 -0.031 0.000 1.065 214 N HN 0.246 nan 8.380 nan 0.000 0.462 215 N N 0.884 119.544 118.700 -0.066 0.000 2.815 215 N HA -0.182 4.562 4.740 0.006 0.000 0.248 215 N C -1.543 173.979 175.510 0.020 0.000 1.110 215 N CA 0.610 53.641 53.050 -0.031 0.000 0.699 215 N CB -0.724 37.745 38.487 -0.029 0.000 1.040 215 N HN 0.613 nan 8.380 nan 0.000 0.555 216 Q N -0.322 119.522 119.800 0.072 0.000 2.394 216 Q HA 0.525 4.868 4.340 0.006 0.000 0.273 216 Q C -0.217 175.977 176.000 0.324 0.000 1.089 216 Q CA -0.471 55.441 55.803 0.183 0.000 0.812 216 Q CB 1.813 30.694 28.738 0.238 0.000 1.353 216 Q HN 0.311 nan 8.270 nan 0.000 0.438 217 S N 0.919 116.813 115.700 0.323 0.000 2.634 217 S HA 0.434 4.907 4.470 0.006 0.000 0.261 217 S C -0.215 174.707 174.600 0.537 0.000 1.271 217 S CA -0.456 57.993 58.200 0.414 0.000 0.985 217 S CB 0.400 63.779 63.200 0.299 0.000 0.968 217 S HN 0.462 nan 8.310 nan 0.000 0.568 218 F N 1.235 121.406 119.950 0.368 0.000 2.404 218 F HA 0.501 5.031 4.527 0.005 0.000 0.339 218 F C 0.088 176.102 175.800 0.358 0.000 1.105 218 F CA -0.333 57.742 58.000 0.124 0.000 1.087 218 F CB 1.004 39.980 39.000 -0.039 0.000 1.143 218 F HN 0.408 nan 8.300 nan 0.000 0.491 219 S N 2.775 118.400 115.700 -0.124 0.000 2.500 219 S HA 0.589 5.062 4.470 0.006 0.000 0.301 219 S C -0.267 174.294 174.600 -0.065 0.000 1.092 219 S CA -0.711 57.566 58.200 0.128 0.000 1.030 219 S CB 1.655 64.993 63.200 0.230 0.000 1.031 219 S HN 0.796 nan 8.310 nan 0.000 0.483 220 T N -0.777 113.866 114.554 0.148 0.000 2.919 220 T HA 0.440 4.794 4.350 0.006 0.000 0.282 220 T C 1.306 176.031 174.700 0.041 0.000 1.020 220 T CA -0.912 61.203 62.100 0.026 0.000 0.994 220 T CB 0.826 69.745 68.868 0.086 0.000 1.180 220 T HN 0.568 nan 8.240 nan 0.000 0.566 221 K N 0.579 120.948 120.400 -0.051 0.000 2.044 221 K HA -0.175 4.148 4.320 0.006 0.000 0.210 221 K C 1.144 177.737 176.600 -0.012 0.000 1.049 221 K CA 2.143 58.397 56.287 -0.054 0.000 0.927 221 K CB -0.739 31.651 32.500 -0.183 0.000 0.713 221 K HN 0.754 nan 8.250 nan 0.000 0.443 222 D N 0.152 120.555 120.400 0.005 0.000 2.328 222 D HA -0.062 4.582 4.640 0.006 0.000 0.226 222 D C 0.016 176.313 176.300 -0.004 0.000 1.066 222 D CA 0.232 54.238 54.000 0.010 0.000 0.861 222 D CB 0.172 40.986 40.800 0.022 0.000 0.912 222 D HN 0.290 nan 8.370 nan 0.000 0.521 223 Q N 0.915 120.720 119.800 0.008 0.000 3.258 223 Q HA 0.069 4.413 4.340 0.006 0.000 0.214 223 Q C -1.742 174.243 176.000 -0.027 0.000 0.873 223 Q CA -0.421 55.331 55.803 -0.086 0.000 0.752 223 Q CB 1.098 29.659 28.738 -0.295 0.000 1.396 223 Q HN 0.010 nan 8.270 nan 0.000 0.463 224 D N 1.831 122.220 120.400 -0.018 0.000 2.344 224 D HA 0.110 4.754 4.640 0.006 0.000 0.253 224 D C 0.014 176.330 176.300 0.027 0.000 1.255 224 D CA 0.232 54.245 54.000 0.022 0.000 0.894 224 D CB 0.617 41.423 40.800 0.010 0.000 1.067 224 D HN 0.365 nan 8.370 nan 0.000 0.492 225 N N 2.944 121.693 118.700 0.082 0.000 2.238 225 N HA 0.051 4.795 4.740 0.006 0.000 0.235 225 N C -0.348 175.245 175.510 0.139 0.000 1.209 225 N CA -0.336 52.771 53.050 0.094 0.000 0.879 225 N CB 0.526 39.085 38.487 0.121 0.000 1.136 225 N HN 0.526 nan 8.380 nan 0.000 0.517 226 D N -0.289 120.201 120.400 0.151 0.000 2.447 226 D HA 0.116 4.759 4.640 0.006 0.000 0.265 226 D C 0.753 177.133 176.300 0.134 0.000 1.250 226 D CA -0.391 53.722 54.000 0.189 0.000 1.046 226 D CB 0.793 41.730 40.800 0.228 0.000 1.095 226 D HN -0.090 nan 8.370 nan 0.000 0.555 227 L N -0.489 120.818 121.223 0.139 0.000 2.984 227 L HA 0.261 4.605 4.340 0.006 0.000 0.246 227 L C 0.496 177.421 176.870 0.091 0.000 1.268 227 L CA -0.330 54.568 54.840 0.096 0.000 1.054 227 L CB -0.883 41.223 42.059 0.080 0.000 1.393 227 L HN 0.389 nan 8.230 nan 0.000 0.532 228 N N 0.062 118.818 118.700 0.094 0.000 2.321 228 N HA 0.096 4.840 4.740 0.006 0.000 0.299 228 N C 1.169 176.709 175.510 0.050 0.000 1.048 228 N CA 0.079 53.177 53.050 0.079 0.000 0.836 228 N CB 2.168 40.713 38.487 0.097 0.000 1.269 228 N HN 0.086 nan 8.380 nan 0.000 0.486 229 T N -0.108 114.469 114.554 0.038 0.000 2.929 229 T HA 0.024 4.377 4.350 0.006 0.000 0.271 229 T C 1.038 175.746 174.700 0.013 0.000 1.085 229 T CA 0.826 62.940 62.100 0.022 0.000 1.125 229 T CB -0.106 68.772 68.868 0.016 0.000 0.874 229 T HN 0.474 nan 8.240 nan 0.000 0.494 230 G N 0.397 109.205 108.800 0.012 0.000 2.702 230 G HA2 0.442 4.405 3.960 0.006 0.000 0.254 230 G HA3 0.442 4.405 3.960 0.006 0.000 0.254 230 G C -0.954 173.943 174.900 -0.005 0.000 1.380 230 G CA -1.158 43.938 45.100 -0.005 0.000 1.042 230 G HN 0.467 nan 8.290 nan 0.000 0.557 231 N N -0.910 117.771 118.700 -0.031 0.000 2.609 231 N HA 0.212 4.956 4.740 0.006 0.000 0.234 231 N C 1.057 176.510 175.510 -0.095 0.000 1.001 231 N CA -0.766 52.259 53.050 -0.040 0.000 0.926 231 N CB 0.607 39.075 38.487 -0.032 0.000 1.130 231 N HN 0.323 nan 8.380 nan 0.000 0.510 232 c N 2.190 120.724 118.600 -0.111 0.000 2.429 232 c HA -0.119 4.455 4.570 0.006 0.000 0.277 232 c C 2.759 176.563 174.090 -0.477 0.000 1.262 232 c CA 0.952 57.147 56.329 -0.224 0.000 1.733 232 c CB -1.331 41.034 42.510 -0.243 0.000 2.010 232 c HN 0.898 nan 8.230 nan 0.000 0.483 233 A N 0.566 123.089 122.820 -0.495 0.000 1.917 233 A HA -0.156 4.168 4.320 0.006 0.000 0.219 233 A C 2.307 179.900 177.584 0.014 0.000 1.182 233 A CA 2.466 54.358 52.037 -0.241 0.000 0.633 233 A CB -0.784 18.210 19.000 -0.011 0.000 0.819 233 A HN 0.395 nan 8.150 nan 0.000 0.448 234 V N -0.326 119.585 119.914 -0.005 0.000 2.323 234 V HA -0.277 3.847 4.120 0.006 0.000 0.244 234 V C 2.633 178.648 176.094 -0.131 0.000 1.041 234 V CA 2.138 64.464 62.300 0.043 0.000 1.025 234 V CB -0.659 31.172 31.823 0.015 0.000 0.656 234 V HN 0.577 nan 8.190 nan 0.000 0.451 235 M N -1.034 118.399 119.600 -0.279 0.000 2.159 235 M HA -0.102 4.382 4.480 0.006 0.000 0.263 235 M C 1.254 177.094 176.300 -0.766 0.000 1.063 235 M CA 2.042 56.998 55.300 -0.573 0.000 1.110 235 M CB -0.178 31.940 32.600 -0.804 0.000 1.374 235 M HN 0.333 nan 8.290 nan 0.000 0.411 236 F N -0.288 119.599 119.950 -0.105 0.000 2.708 236 F HA 0.228 4.759 4.527 0.007 0.000 0.300 236 F C 0.149 175.914 175.800 -0.058 0.000 1.118 236 F CA -0.669 57.288 58.000 -0.073 0.000 1.307 236 F CB -0.422 38.580 39.000 0.002 0.000 0.986 236 F HN 0.047 nan 8.300 nan 0.000 0.522 237 Q N 0.679 120.485 119.800 0.010 0.000 2.431 237 Q HA -0.140 4.204 4.340 0.006 0.000 0.344 237 Q C 0.487 176.639 176.000 0.253 0.000 1.384 237 Q CA 0.957 56.732 55.803 -0.047 0.000 0.984 237 Q CB -1.543 27.007 28.738 -0.315 0.000 1.204 237 Q HN 0.645 nan 8.270 nan 0.000 0.392 238 G N -1.346 107.683 108.800 0.383 0.000 2.947 238 G HA2 0.921 4.885 3.960 0.006 0.000 0.293 238 G HA3 0.921 4.885 3.960 0.006 0.000 0.293 238 G C -1.654 173.414 174.900 0.280 0.000 1.243 238 G CA -0.288 45.016 45.100 0.340 0.000 0.802 238 G HN 0.733 nan 8.290 nan 0.000 0.560 239 A N -1.084 121.763 122.820 0.046 0.000 2.480 239 A HA 0.705 5.028 4.320 0.006 0.000 0.289 239 A C -1.536 175.582 177.584 -0.776 0.000 1.044 239 A CA -0.329 51.427 52.037 -0.468 0.000 0.761 239 A CB 0.626 18.956 19.000 -1.116 0.000 1.289 239 A HN 1.087 nan 8.150 nan 0.000 0.401 240 W N 2.195 122.429 121.300 -1.776 0.000 2.881 240 W HA 0.338 5.003 4.660 0.009 0.000 0.380 240 W C -1.142 174.557 176.519 -1.366 0.000 1.170 240 W CA -0.791 55.566 57.345 -1.647 0.000 1.171 240 W CB 0.845 29.344 29.460 -1.601 0.000 1.464 240 W HN 0.746 nan 8.180 nan 0.000 0.574 241 W N 3.736 124.754 121.300 -0.471 0.000 1.395 241 W HA 0.158 4.825 4.660 0.011 0.000 0.451 241 W C -0.649 175.999 176.519 0.214 0.000 0.619 241 W CA -0.274 57.040 57.345 -0.053 0.000 2.212 241 W CB -1.292 28.145 29.460 -0.038 0.000 1.537 241 W HN 0.061 nan 8.180 nan 0.000 0.275 242 Y N 1.624 122.166 120.300 0.403 0.000 2.610 242 Y HA -0.114 4.440 4.550 0.007 0.000 0.332 242 Y C 1.504 177.640 175.900 0.393 0.000 1.201 242 Y CA 0.972 59.360 58.100 0.481 0.000 1.465 242 Y CB 1.024 39.664 38.460 0.300 0.000 1.283 242 Y HN 0.149 nan 8.280 nan 0.000 0.563 243 K N 1.653 122.390 120.400 0.562 0.000 2.831 243 K HA 0.178 4.502 4.320 0.006 0.000 0.251 243 K C -0.056 176.710 176.600 0.277 0.000 1.221 243 K CA -0.066 56.408 56.287 0.311 0.000 0.976 243 K CB 0.489 33.066 32.500 0.129 0.000 1.745 243 K HN 0.728 nan 8.250 nan 0.000 0.414 244 N N 0.083 118.959 118.700 0.294 0.000 2.651 244 N HA 0.189 4.933 4.740 0.006 0.000 0.277 244 N C -0.641 174.999 175.510 0.216 0.000 1.787 244 N CA -0.465 52.725 53.050 0.234 0.000 0.818 244 N CB 0.715 39.302 38.487 0.167 0.000 1.316 244 N HN 0.277 nan 8.380 nan 0.000 0.503 245 c N -0.487 118.218 118.600 0.174 0.000 2.370 245 c HA 0.293 4.866 4.570 0.006 0.000 0.348 245 c C 0.357 174.738 174.090 0.484 0.000 1.477 245 c CA 0.383 56.897 56.329 0.309 0.000 2.302 245 c CB -0.598 42.091 42.510 0.298 0.000 2.220 245 c HN 0.797 nan 8.230 nan 0.000 0.625 246 H N -2.019 117.167 119.070 0.192 0.000 3.008 246 H HA 0.520 5.080 4.556 0.005 0.000 0.354 246 H C -0.374 174.958 175.328 0.007 0.000 1.252 246 H CA -0.266 55.980 56.048 0.331 0.000 1.117 246 H CB 0.729 30.671 29.762 0.300 0.000 1.857 246 H HN -0.180 nan 8.280 nan 0.000 0.547 247 T N 0.457 115.183 114.554 0.286 0.000 2.975 247 T HA 0.249 4.603 4.350 0.006 0.000 0.261 247 T C -0.214 174.491 174.700 0.008 0.000 0.984 247 T CA 0.422 62.498 62.100 -0.040 0.000 0.911 247 T CB 0.017 68.587 68.868 -0.497 0.000 1.127 247 T HN 0.780 nan 8.240 nan 0.000 0.514 248 S N 1.482 117.266 115.700 0.141 0.000 2.569 248 S HA 0.741 5.215 4.470 0.006 0.000 0.280 248 S C -1.065 173.106 174.600 -0.714 0.000 1.111 248 S CA -0.893 57.179 58.200 -0.213 0.000 0.887 248 S CB 2.180 65.227 63.200 -0.255 0.000 1.095 248 S HN 0.035 nan 8.310 nan 0.000 0.476 249 N N 0.750 118.914 118.700 -0.893 0.000 2.679 249 N HA 0.279 5.022 4.740 0.006 0.000 0.240 249 N C -0.501 174.532 175.510 -0.794 0.000 1.537 249 N CA -0.208 52.113 53.050 -1.214 0.000 0.793 249 N CB 0.209 37.979 38.487 -1.196 0.000 1.391 249 N HN 0.468 nan 8.380 nan 0.000 0.524 250 L N 0.238 120.895 121.223 -0.944 0.000 2.478 250 L HA 0.276 4.620 4.340 0.006 0.000 0.223 250 L C 0.850 177.610 176.870 -0.184 0.000 1.140 250 L CA 0.850 55.488 54.840 -0.336 0.000 0.842 250 L CB -0.218 41.818 42.059 -0.038 0.000 0.953 250 L HN 0.379 nan 8.230 nan 0.000 0.452 251 N N -0.247 118.343 118.700 -0.183 0.000 2.327 251 N HA 0.146 4.889 4.740 0.006 0.000 0.231 251 N C 0.777 176.332 175.510 0.075 0.000 1.130 251 N CA 0.254 53.363 53.050 0.097 0.000 0.845 251 N CB 0.309 39.014 38.487 0.364 0.000 1.073 251 N HN 0.195 nan 8.380 nan 0.000 0.496 252 G N -0.058 108.697 108.800 -0.075 0.000 2.588 252 G HA2 0.227 4.191 3.960 0.006 0.000 0.278 252 G HA3 0.227 4.191 3.960 0.006 0.000 0.278 252 G C 0.260 175.163 174.900 0.005 0.000 1.307 252 G CA -0.523 44.558 45.100 -0.031 0.000 1.016 252 G HN 0.102 nan 8.290 nan 0.000 0.503 253 R N -1.078 119.415 120.500 -0.013 0.000 2.543 253 R HA 0.028 4.371 4.340 0.006 0.000 0.277 253 R C -0.841 175.450 176.300 -0.016 0.000 1.074 253 R CA -0.249 55.855 56.100 0.007 0.000 1.076 253 R CB 0.746 31.017 30.300 -0.050 0.000 0.993 253 R HN 0.548 nan 8.270 nan 0.000 0.459 254 Y N 3.941 124.208 120.300 -0.056 0.000 2.570 254 Y HA 0.078 4.631 4.550 0.006 0.000 0.336 254 Y C 0.191 176.054 175.900 -0.062 0.000 1.284 254 Y CA 0.017 58.092 58.100 -0.041 0.000 1.761 254 Y CB -0.248 38.211 38.460 -0.001 0.000 1.724 254 Y HN 0.417 nan 8.280 nan 0.000 0.455 255 L N 5.119 126.232 121.223 -0.183 0.000 2.934 255 L HA 0.270 4.614 4.340 0.006 0.000 0.233 255 L C 0.334 177.063 176.870 -0.236 0.000 1.358 255 L CA -0.485 54.230 54.840 -0.207 0.000 1.233 255 L CB -0.660 41.139 42.059 -0.434 0.000 1.594 255 L HN 0.429 nan 8.230 nan 0.000 0.439 256 R N 1.878 122.260 120.500 -0.197 0.000 2.782 256 R HA -0.149 4.195 4.340 0.006 0.000 0.185 256 R C 1.115 176.989 176.300 -0.710 0.000 0.703 256 R CA 0.911 56.752 56.100 -0.432 0.000 0.719 256 R CB -1.288 28.822 30.300 -0.317 0.000 1.840 256 R HN 0.830 nan 8.270 nan 0.000 0.484 257 G N 0.716 109.031 108.800 -0.808 0.000 2.484 257 G HA2 -0.312 3.652 3.960 0.006 0.000 0.225 257 G HA3 -0.312 3.652 3.960 0.006 0.000 0.225 257 G C -0.144 174.259 174.900 -0.829 0.000 1.250 257 G CA -0.299 44.267 45.100 -0.889 0.000 0.926 257 G HN 0.976 nan 8.290 nan 0.000 0.581 258 T N -1.113 113.163 114.554 -0.463 0.000 2.897 258 T HA 0.635 4.989 4.350 0.006 0.000 0.294 258 T C 0.016 174.638 174.700 -0.130 0.000 1.004 258 T CA 0.736 62.683 62.100 -0.255 0.000 1.106 258 T CB 1.157 69.986 68.868 -0.065 0.000 0.949 258 T HN 1.849 nan 8.240 nan 0.000 0.520 259 H N -0.431 118.570 119.070 -0.115 0.000 2.806 259 H HA 0.662 5.221 4.556 0.006 0.000 0.367 259 H C 1.029 176.355 175.328 -0.003 0.000 1.136 259 H CA -1.012 54.993 56.048 -0.070 0.000 1.178 259 H CB 1.235 30.947 29.762 -0.084 0.000 1.718 259 H HN 0.620 nan 8.280 nan 0.000 0.540 260 G N 1.397 110.246 108.800 0.081 0.000 2.402 260 G HA2 -0.175 3.789 3.960 0.006 0.000 0.216 260 G HA3 -0.175 3.789 3.960 0.006 0.000 0.216 260 G C 0.473 175.456 174.900 0.140 0.000 1.162 260 G CA 0.420 45.561 45.100 0.069 0.000 0.777 260 G HN 0.888 nan 8.290 nan 0.000 0.539 261 S N -0.067 115.748 115.700 0.192 0.000 2.558 261 S HA 0.164 4.637 4.470 0.006 0.000 0.293 261 S C -0.254 174.553 174.600 0.345 0.000 1.292 261 S CA -0.689 57.646 58.200 0.226 0.000 1.063 261 S CB 0.470 63.767 63.200 0.161 0.000 0.831 261 S HN 0.318 nan 8.310 nan 0.000 0.499 262 F N 4.091 124.132 119.950 0.151 0.000 2.421 262 F HA 0.519 5.050 4.527 0.006 0.000 0.358 262 F C 0.949 176.905 175.800 0.261 0.000 1.115 262 F CA -0.236 57.855 58.000 0.152 0.000 1.160 262 F CB -0.026 39.016 39.000 0.070 0.000 1.123 262 F HN 1.232 nan 8.300 nan 0.000 0.508 263 A N 4.216 126.820 122.820 -0.360 0.000 2.899 263 A HA -0.336 3.988 4.320 0.006 0.000 0.257 263 A C 0.983 178.600 177.584 0.053 0.000 1.335 263 A CA 1.357 53.137 52.037 -0.429 0.000 0.924 263 A CB -2.769 15.235 19.000 -1.662 0.000 1.105 263 A HN 1.002 nan 8.150 nan 0.000 0.765 264 N N 0.156 118.946 118.700 0.149 0.000 2.238 264 N HA 0.352 5.095 4.740 0.006 0.000 0.222 264 N C 0.612 176.078 175.510 -0.073 0.000 1.133 264 N CA 0.888 54.000 53.050 0.104 0.000 0.854 264 N CB -0.295 38.238 38.487 0.077 0.000 1.041 264 N HN 0.810 nan 8.380 nan 0.000 0.510 265 G N 0.300 109.040 108.800 -0.099 0.000 2.568 265 G HA2 0.496 4.460 3.960 0.006 0.000 0.293 265 G HA3 0.496 4.460 3.960 0.006 0.000 0.293 265 G C -0.100 174.742 174.900 -0.096 0.000 1.347 265 G CA -0.899 44.065 45.100 -0.226 0.000 1.039 265 G HN 0.213 nan 8.290 nan 0.000 0.523 266 I N 2.265 122.786 120.570 -0.081 0.000 2.472 266 I HA 0.059 4.233 4.170 0.006 0.000 0.305 266 I C -0.395 175.816 176.117 0.158 0.000 1.196 266 I CA -0.113 61.177 61.300 -0.016 0.000 1.613 266 I CB -0.891 37.093 38.000 -0.026 0.000 1.501 266 I HN 0.132 nan 8.210 nan 0.000 0.754 267 N N 5.579 124.337 118.700 0.096 0.000 2.370 267 N HA 0.383 5.126 4.740 0.006 0.000 0.303 267 N C -1.269 174.409 175.510 0.279 0.000 1.103 267 N CA -0.463 52.708 53.050 0.202 0.000 0.848 267 N CB 2.656 41.239 38.487 0.160 0.000 1.235 267 N HN 0.517 nan 8.380 nan 0.000 0.496 268 W N 3.295 124.668 121.300 0.122 0.000 2.591 268 W HA 0.196 4.859 4.660 0.006 0.000 0.311 268 W C 0.819 177.307 176.519 -0.051 0.000 1.003 268 W CA -0.571 56.816 57.345 0.071 0.000 1.332 268 W CB 1.118 30.678 29.460 0.167 0.000 1.272 268 W HN 0.681 nan 8.180 nan 0.000 0.412 269 K N 1.759 121.966 120.400 -0.322 0.000 2.044 269 K HA -0.214 4.110 4.320 0.006 0.000 0.210 269 K C 1.687 178.140 176.600 -0.245 0.000 1.049 269 K CA 2.609 58.589 56.287 -0.513 0.000 0.927 269 K CB -0.068 31.960 32.500 -0.786 0.000 0.713 269 K HN 0.389 nan 8.250 nan 0.000 0.443 270 S N -0.802 114.799 115.700 -0.166 0.000 2.481 270 S HA 0.013 4.487 4.470 0.006 0.000 0.231 270 S C 1.807 176.512 174.600 0.175 0.000 0.996 270 S CA 0.483 58.679 58.200 -0.005 0.000 0.942 270 S CB 0.021 63.211 63.200 -0.017 0.000 0.768 270 S HN 0.476 nan 8.310 nan 0.000 0.520 271 G N 2.156 111.201 108.800 0.407 0.000 2.658 271 G HA2 0.120 4.084 3.960 0.006 0.000 0.217 271 G HA3 0.120 4.084 3.960 0.006 0.000 0.217 271 G C 1.155 176.139 174.900 0.141 0.000 1.319 271 G CA 0.010 45.318 45.100 0.347 0.000 0.885 271 G HN 0.514 nan 8.290 nan 0.000 0.553 272 K N -0.096 120.364 120.400 0.101 0.000 2.402 272 K HA 0.426 4.750 4.320 0.006 0.000 0.204 272 K C 0.685 177.260 176.600 -0.042 0.000 1.056 272 K CA 0.337 56.568 56.287 -0.093 0.000 1.069 272 K CB 1.513 33.775 32.500 -0.398 0.000 0.888 272 K HN 0.637 nan 8.250 nan 0.000 0.546 273 G N 0.939 109.722 108.800 -0.028 0.000 2.582 273 G HA2 -0.290 3.673 3.960 0.006 0.000 0.222 273 G HA3 -0.290 3.673 3.960 0.006 0.000 0.222 273 G C -0.418 174.442 174.900 -0.067 0.000 1.311 273 G CA -0.663 44.371 45.100 -0.109 0.000 0.915 273 G HN 0.133 nan 8.290 nan 0.000 0.528 274 Y N 1.492 121.815 120.300 0.039 0.000 2.461 274 Y HA 0.297 4.850 4.550 0.005 0.000 0.277 274 Y C 2.163 178.038 175.900 -0.042 0.000 1.182 274 Y CA 0.587 58.694 58.100 0.011 0.000 1.276 274 Y CB 0.370 38.872 38.460 0.071 0.000 1.087 274 Y HN 0.424 nan 8.280 nan 0.000 0.519 275 N N -1.841 116.850 118.700 -0.015 0.000 2.082 275 N HA -0.019 4.725 4.740 0.006 0.000 0.228 275 N C -1.166 173.995 175.510 -0.582 0.000 1.341 275 N CA 0.102 52.893 53.050 -0.432 0.000 0.873 275 N CB 0.773 39.157 38.487 -0.172 0.000 1.137 275 N HN 0.138 nan 8.380 nan 0.000 0.505 276 Y N 1.231 121.351 120.300 -0.301 0.000 2.364 276 Y HA 0.444 4.997 4.550 0.006 0.000 0.340 276 Y C -0.466 175.389 175.900 -0.075 0.000 0.975 276 Y CA -0.745 57.227 58.100 -0.212 0.000 1.089 276 Y CB 1.537 39.843 38.460 -0.255 0.000 1.192 276 Y HN -0.246 nan 8.280 nan 0.000 0.454 277 S N 5.530 121.058 115.700 -0.287 0.000 2.449 277 S HA 0.489 4.963 4.470 0.006 0.000 0.310 277 S C -1.120 173.373 174.600 -0.178 0.000 1.096 277 S CA -0.370 57.756 58.200 -0.123 0.000 1.095 277 S CB 0.202 63.303 63.200 -0.164 0.000 1.007 277 S HN 0.607 nan 8.310 nan 0.000 0.474 278 Y N 2.818 123.129 120.300 0.018 0.000 2.281 278 Y HA 0.310 4.864 4.550 0.006 0.000 0.337 278 Y C 1.669 177.391 175.900 -0.298 0.000 1.304 278 Y CA -0.036 58.071 58.100 0.011 0.000 1.465 278 Y CB 0.668 39.096 38.460 -0.053 0.000 1.350 278 Y HN 0.690 nan 8.280 nan 0.000 0.575 279 K N -0.162 120.015 120.400 -0.372 0.000 2.141 279 K HA 0.192 4.516 4.320 0.006 0.000 0.202 279 K C -0.599 175.861 176.600 -0.233 0.000 1.045 279 K CA 0.646 56.478 56.287 -0.758 0.000 0.971 279 K CB 0.255 32.040 32.500 -1.191 0.000 0.795 279 K HN 0.391 nan 8.250 nan 0.000 0.459 280 V N 0.592 120.384 119.914 -0.203 0.000 2.680 280 V HA 0.348 4.472 4.120 0.006 0.000 0.309 280 V C -0.935 175.050 176.094 -0.182 0.000 1.052 280 V CA -0.806 61.409 62.300 -0.142 0.000 0.908 280 V CB 1.632 33.354 31.823 -0.168 0.000 1.001 280 V HN 0.218 nan 8.190 nan 0.000 0.431 281 S N 3.623 119.222 115.700 -0.168 0.000 2.619 281 S HA 0.670 5.143 4.470 0.006 0.000 0.280 281 S C -1.229 173.239 174.600 -0.220 0.000 1.150 281 S CA -0.578 57.483 58.200 -0.231 0.000 0.978 281 S CB 1.467 64.550 63.200 -0.195 0.000 1.041 281 S HN 0.809 nan 8.310 nan 0.000 0.485 282 E N 3.399 123.444 120.200 -0.259 0.000 2.292 282 E HA 0.422 4.775 4.350 0.006 0.000 0.272 282 E C -1.121 175.269 176.600 -0.351 0.000 0.881 282 E CA -0.514 55.711 56.400 -0.293 0.000 0.754 282 E CB 2.195 31.737 29.700 -0.263 0.000 1.201 282 E HN 0.613 nan 8.360 nan 0.000 0.425 283 M N 3.409 122.714 119.600 -0.490 0.000 2.205 283 M HA 0.412 4.896 4.480 0.006 0.000 0.344 283 M C -0.652 175.152 176.300 -0.827 0.000 1.085 283 M CA -0.549 54.338 55.300 -0.688 0.000 1.001 283 M CB 1.247 33.289 32.600 -0.931 0.000 1.626 283 M HN 0.328 nan 8.290 nan 0.000 0.442 284 K N 1.832 121.973 120.400 -0.432 0.000 2.502 284 K HA 0.800 5.124 4.320 0.006 0.000 0.257 284 K C -1.218 175.552 176.600 0.283 0.000 0.938 284 K CA -1.033 55.204 56.287 -0.083 0.000 0.819 284 K CB 2.218 34.668 32.500 -0.083 0.000 1.333 284 K HN 0.528 nan 8.250 nan 0.000 0.434 285 V N -1.175 119.022 119.914 0.471 0.000 2.628 285 V HA 0.744 4.868 4.120 0.006 0.000 0.306 285 V C -0.651 175.636 176.094 0.322 0.000 1.045 285 V CA -0.879 61.699 62.300 0.463 0.000 0.905 285 V CB 1.630 33.660 31.823 0.345 0.000 0.997 285 V HN 0.962 nan 8.190 nan 0.000 0.436 286 R N 3.476 124.026 120.500 0.083 0.000 2.651 286 R HA 0.586 4.929 4.340 0.006 0.000 0.278 286 R C -3.074 173.121 176.300 -0.174 0.000 1.010 286 R CA -2.029 53.890 56.100 -0.301 0.000 0.896 286 R CB 3.088 32.733 30.300 -1.092 0.000 1.211 286 R HN 0.647 nan 8.270 nan 0.000 0.456 287 P HA 0.057 nan 4.420 nan 0.000 0.267 287 P C -0.693 176.545 177.300 -0.102 0.000 1.209 287 P CA 0.143 63.188 63.100 -0.091 0.000 0.763 287 P CB 1.062 32.709 31.700 -0.089 0.000 0.816 288 A N 0.000 122.796 122.820 -0.041 0.000 2.254 288 A HA 0.000 4.324 4.320 0.006 0.000 0.244 288 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 288 A CB 0.000 19.018 19.000 0.030 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486