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 3lw5_1_4 DATA FIRST_RESID 81 DATA SEQUENCE LAEDPENLRW FVQAELVNGR WAMLGVAGML LPEVFTSIGI INVPKWYAAG DATA SEQUENCE KEEYFASSST LFVIEFILSH YVEIRRWQDI KNPGSVNQDP IFKQYSLPAG DATA SEQUENCE EVGYPGGIFN PLNFAPTLEA KEKEIANGRL MLAFLGFIIQ HNVTGKGPFD DATA SEQUENCE NLLQHISDPW HNTIVQ 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 81 L HA 0.000 nan 4.340 nan 0.000 0.249 81 L C 0.000 176.861 176.870 -0.015 0.000 1.165 81 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 81 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 82 A N -0.206 122.602 122.820 -0.020 0.000 2.274 82 A HA 0.688 5.008 4.320 -0.001 0.000 0.309 82 A C 0.965 178.530 177.584 -0.031 0.000 1.226 82 A CA 0.298 52.318 52.037 -0.029 0.000 0.853 82 A CB 0.711 19.689 19.000 -0.037 0.000 1.146 82 A HN 0.471 nan 8.150 nan 0.000 0.518 83 E N 1.302 121.483 120.200 -0.032 0.000 2.028 83 E HA 0.031 4.381 4.350 -0.001 0.000 0.191 83 E C -0.398 176.181 176.600 -0.035 0.000 0.988 83 E CA 1.994 58.377 56.400 -0.029 0.000 0.799 83 E CB 0.085 29.770 29.700 -0.026 0.000 0.755 83 E HN 0.874 nan 8.360 nan 0.000 0.447 84 D N -2.654 117.719 120.400 -0.046 0.000 2.622 84 D HA 0.302 4.942 4.640 -0.001 0.000 0.255 84 D C -2.634 173.617 176.300 -0.082 0.000 1.246 84 D CA -1.307 52.660 54.000 -0.055 0.000 0.795 84 D CB 1.680 42.456 40.800 -0.041 0.000 1.369 84 D HN -0.275 nan 8.370 nan 0.000 0.425 85 P HA -0.130 nan 4.420 nan 0.000 0.014 85 P C -0.466 176.704 177.300 -0.216 0.000 0.563 85 P CA 0.586 63.594 63.100 -0.153 0.000 1.035 85 P CB -0.543 31.098 31.700 -0.098 0.000 1.909 86 E N 0.655 120.716 120.200 -0.233 0.000 2.107 86 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 86 E C 1.815 178.216 176.600 -0.331 0.000 0.982 86 E CA 1.567 57.834 56.400 -0.222 0.000 0.809 86 E CB -0.583 29.027 29.700 -0.151 0.000 0.756 86 E HN 0.658 nan 8.360 nan 0.000 0.459 87 N N 1.520 119.842 118.700 -0.629 0.000 2.061 87 N HA -0.226 4.514 4.740 -0.001 0.000 0.193 87 N C 1.446 176.702 175.510 -0.423 0.000 1.030 87 N CA 2.516 55.017 53.050 -0.915 0.000 0.856 87 N CB -0.630 36.012 38.487 -3.075 0.000 1.023 87 N HN 0.311 nan 8.380 nan 0.000 0.424 88 L N -1.990 118.936 121.223 -0.496 0.000 7.312 88 L HA -0.331 4.009 4.340 -0.001 0.000 0.053 88 L C 2.067 179.065 176.870 0.213 0.000 1.661 88 L CA 2.520 57.297 54.840 -0.104 0.000 1.520 88 L CB -2.340 39.714 42.059 -0.010 0.000 2.860 88 L HN 0.681 nan 8.230 nan 0.000 1.142 89 R N 0.552 121.196 120.500 0.240 0.000 2.097 89 R HA 0.040 4.379 4.340 -0.001 0.000 0.236 89 R C 1.667 178.213 176.300 0.411 0.000 1.135 89 R CA 2.830 59.080 56.100 0.249 0.000 0.934 89 R CB -1.492 28.884 30.300 0.125 0.000 0.846 89 R HN 2.801 nan 8.270 nan 0.000 0.431 90 W N -0.962 120.419 121.300 0.135 0.000 2.140 90 W HA -0.363 4.297 4.660 -0.001 0.000 0.279 90 W C -0.731 176.168 176.519 0.632 0.000 1.272 90 W CA 1.030 58.557 57.345 0.305 0.000 1.228 90 W CB -1.635 27.907 29.460 0.137 0.000 0.892 90 W HN 0.139 nan 8.180 nan 0.000 0.527 91 F N 1.195 120.104 119.950 -1.735 0.000 2.764 91 F HA 0.320 4.846 4.527 -0.001 0.000 0.310 91 F C 1.690 177.056 175.800 -0.725 0.000 1.124 91 F CA -0.033 57.315 58.000 -1.086 0.000 1.252 91 F CB -0.843 37.570 39.000 -0.979 0.000 1.010 91 F HN 0.080 nan 8.300 nan 0.000 0.518 92 V N -0.060 119.735 119.914 -0.199 0.000 2.332 92 V HA -0.337 3.782 4.120 -0.001 0.000 0.248 92 V C 2.541 178.635 176.094 0.001 0.000 1.055 92 V CA 2.273 64.656 62.300 0.137 0.000 1.038 92 V CB -0.285 31.714 31.823 0.292 0.000 0.651 92 V HN 0.326 nan 8.190 nan 0.000 0.450 93 Q N -0.266 119.507 119.800 -0.046 0.000 2.061 93 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 93 Q C 2.197 178.093 176.000 -0.172 0.000 0.984 93 Q CA 2.320 58.056 55.803 -0.111 0.000 0.846 93 Q CB -0.542 28.108 28.738 -0.147 0.000 0.902 93 Q HN 0.657 nan 8.270 nan 0.000 0.421 94 A N 0.795 123.433 122.820 -0.303 0.000 1.865 94 A HA -0.324 3.996 4.320 -0.001 0.000 0.217 94 A C 1.988 179.507 177.584 -0.108 0.000 1.191 94 A CA 2.078 53.944 52.037 -0.285 0.000 0.623 94 A CB -1.079 17.704 19.000 -0.362 0.000 0.826 94 A HN 0.701 nan 8.150 nan 0.000 0.444 95 E N 0.286 120.447 120.200 -0.065 0.000 2.038 95 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 95 E C 1.881 178.483 176.600 0.003 0.000 1.000 95 E CA 1.852 58.249 56.400 -0.006 0.000 0.803 95 E CB -0.605 29.107 29.700 0.020 0.000 0.750 95 E HN 0.597 nan 8.360 nan 0.000 0.448 96 L N 0.702 121.920 121.223 -0.008 0.000 2.131 96 L HA -0.081 4.258 4.340 -0.001 0.000 0.210 96 L C 2.216 179.078 176.870 -0.013 0.000 1.092 96 L CA 1.436 56.274 54.840 -0.004 0.000 0.759 96 L CB -0.934 41.119 42.059 -0.010 0.000 0.903 96 L HN 0.118 nan 8.230 nan 0.000 0.435 97 V N 1.089 120.989 119.914 -0.022 0.000 2.427 97 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 97 V C 2.357 178.501 176.094 0.083 0.000 1.051 97 V CA 1.930 64.230 62.300 -0.001 0.000 1.048 97 V CB -1.191 30.636 31.823 0.007 0.000 0.666 97 V HN 0.525 nan 8.190 nan 0.000 0.456 98 N N 1.205 119.947 118.700 0.070 0.000 2.084 98 N HA -0.103 4.637 4.740 -0.001 0.000 0.190 98 N C 1.940 177.514 175.510 0.107 0.000 1.030 98 N CA 1.524 54.636 53.050 0.104 0.000 0.849 98 N CB -0.773 37.756 38.487 0.071 0.000 1.012 98 N HN 0.456 nan 8.380 nan 0.000 0.423 99 G N 0.715 109.557 108.800 0.070 0.000 2.446 99 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.217 99 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.217 99 G C 1.676 176.614 174.900 0.065 0.000 1.168 99 G CA 0.687 45.828 45.100 0.069 0.000 0.771 99 G HN 0.194 nan 8.290 nan 0.000 0.551 100 R N -1.200 119.312 120.500 0.020 0.000 2.081 100 R HA -0.041 4.298 4.340 -0.001 0.000 0.235 100 R C 2.335 178.619 176.300 -0.026 0.000 1.131 100 R CA 1.286 57.358 56.100 -0.047 0.000 0.960 100 R CB -0.238 29.967 30.300 -0.158 0.000 0.856 100 R HN 0.457 nan 8.270 nan 0.000 0.436 101 W N 0.080 121.383 121.300 0.005 0.000 2.436 101 W HA 0.097 4.757 4.660 -0.000 0.000 0.284 101 W C 2.119 178.648 176.519 0.015 0.000 1.225 101 W CA 0.875 58.222 57.345 0.003 0.000 1.271 101 W CB -0.519 28.934 29.460 -0.011 0.000 1.114 101 W HN 0.200 nan 8.180 nan 0.000 0.559 102 A N 0.050 123.004 122.820 0.223 0.000 1.902 102 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 102 A C 2.053 179.719 177.584 0.138 0.000 1.181 102 A CA 1.905 54.038 52.037 0.159 0.000 0.623 102 A CB -0.781 18.305 19.000 0.142 0.000 0.818 102 A HN 0.191 nan 8.150 nan 0.000 0.443 103 M N -1.039 118.636 119.600 0.125 0.000 2.086 103 M HA -0.144 4.336 4.480 -0.001 0.000 0.261 103 M C 2.092 178.449 176.300 0.096 0.000 1.067 103 M CA 1.406 56.765 55.300 0.099 0.000 1.116 103 M CB -0.618 32.026 32.600 0.073 0.000 1.348 103 M HN 0.327 nan 8.290 nan 0.000 0.407 104 L N 0.269 121.568 121.223 0.127 0.000 2.042 104 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 104 L C 2.747 179.705 176.870 0.146 0.000 1.076 104 L CA 1.931 56.863 54.840 0.155 0.000 0.749 104 L CB -1.427 40.783 42.059 0.251 0.000 0.893 104 L HN 0.376 nan 8.230 nan 0.000 0.432 105 G N -0.972 107.918 108.800 0.150 0.000 2.440 105 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.218 105 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.218 105 G C 1.617 176.540 174.900 0.037 0.000 1.154 105 G CA 1.039 46.191 45.100 0.087 0.000 0.767 105 G HN 0.252 nan 8.290 nan 0.000 0.552 106 V N 1.535 121.460 119.914 0.018 0.000 2.407 106 V HA -0.129 3.991 4.120 -0.001 0.000 0.248 106 V C 3.306 179.386 176.094 -0.024 0.000 1.055 106 V CA 1.906 64.175 62.300 -0.051 0.000 1.049 106 V CB -0.787 30.981 31.823 -0.092 0.000 0.662 106 V HN 0.485 nan 8.190 nan 0.000 0.455 107 A N 0.582 123.415 122.820 0.022 0.000 1.933 107 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 107 A C 2.428 180.036 177.584 0.040 0.000 1.175 107 A CA 1.874 53.931 52.037 0.034 0.000 0.628 107 A CB -1.151 17.882 19.000 0.055 0.000 0.814 107 A HN 0.525 nan 8.150 nan 0.000 0.444 108 G N -0.558 108.275 108.800 0.055 0.000 2.440 108 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.218 108 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.218 108 G C 1.402 176.324 174.900 0.036 0.000 1.154 108 G CA 1.235 46.374 45.100 0.066 0.000 0.767 108 G HN 0.540 nan 8.290 nan 0.000 0.552 109 M N -0.995 118.608 119.600 0.005 0.000 3.145 109 M HA 0.245 4.725 4.480 -0.001 0.000 0.255 109 M C 1.983 178.283 176.300 0.000 0.000 1.341 109 M CA 1.535 56.828 55.300 -0.011 0.000 1.129 109 M CB -0.110 32.459 32.600 -0.051 0.000 0.885 109 M HN 0.296 nan 8.290 nan 0.000 0.630 110 L N -1.093 120.121 121.223 -0.014 0.000 3.832 110 L HA -0.366 3.973 4.340 -0.001 0.000 0.359 110 L C 1.431 178.314 176.870 0.021 0.000 2.750 110 L CA 2.643 57.483 54.840 0.000 0.000 2.342 110 L CB -2.064 40.001 42.059 0.011 0.000 2.206 110 L HN 0.762 nan 8.230 nan 0.000 0.725 111 L N -2.118 119.123 121.223 0.029 0.000 2.042 111 L HA 0.033 4.372 4.340 -0.001 0.000 0.210 111 L C -0.160 176.768 176.870 0.097 0.000 1.076 111 L CA 2.340 57.211 54.840 0.051 0.000 0.749 111 L CB -3.055 39.019 42.059 0.025 0.000 0.893 111 L HN 0.319 nan 8.230 nan 0.000 0.432 112 P HA -0.106 nan 4.420 nan 0.000 0.219 112 P C 1.468 178.872 177.300 0.174 0.000 1.150 112 P CA 1.333 64.511 63.100 0.129 0.000 0.814 112 P CB -0.033 31.711 31.700 0.073 0.000 0.787 113 E N -0.518 119.725 120.200 0.071 0.000 2.118 113 E HA -0.134 4.215 4.350 -0.001 0.000 0.195 113 E C 1.863 178.444 176.600 -0.031 0.000 0.992 113 E CA 1.130 57.544 56.400 0.023 0.000 0.804 113 E CB -0.517 29.192 29.700 0.015 0.000 0.741 113 E HN 0.079 nan 8.360 nan 0.000 0.458 114 V N 0.659 120.474 119.914 -0.165 0.000 2.379 114 V HA -0.139 3.980 4.120 -0.001 0.000 0.245 114 V C 0.764 176.660 176.094 -0.329 0.000 1.044 114 V CA 1.098 63.199 62.300 -0.332 0.000 1.036 114 V CB -0.360 31.121 31.823 -0.570 0.000 0.664 114 V HN 0.127 nan 8.190 nan 0.000 0.453 115 F N 0.885 120.837 119.950 0.003 0.000 2.390 115 F HA 0.354 4.881 4.527 -0.001 0.000 0.361 115 F C 1.746 177.545 175.800 -0.001 0.000 1.124 115 F CA -0.167 57.833 58.000 0.000 0.000 1.149 115 F CB 0.083 39.080 39.000 -0.006 0.000 1.160 115 F HN 0.004 nan 8.300 nan 0.000 0.501 116 T N -0.193 114.444 114.554 0.139 0.000 2.685 116 T HA -0.219 4.131 4.350 -0.001 0.000 0.268 116 T C 1.494 176.252 174.700 0.097 0.000 1.034 116 T CA 1.097 63.247 62.100 0.083 0.000 1.149 116 T CB -0.691 68.206 68.868 0.050 0.000 0.860 116 T HN 1.010 nan 8.240 nan 0.000 0.449 117 S N 1.629 117.390 115.700 0.103 0.000 3.949 117 S HA -0.275 4.194 4.470 -0.001 0.000 0.626 117 S C 0.101 174.723 174.600 0.036 0.000 2.168 117 S CA 0.459 58.702 58.200 0.070 0.000 4.124 117 S CB -1.892 61.363 63.200 0.092 0.000 0.220 117 S HN 0.669 nan 8.310 nan 0.000 0.750 118 I N 3.211 123.795 120.570 0.024 0.000 2.662 118 I HA 0.612 4.782 4.170 -0.001 0.000 0.291 118 I C 1.136 177.259 176.117 0.010 0.000 1.046 118 I CA 1.168 62.473 61.300 0.010 0.000 1.361 118 I CB 0.786 38.785 38.000 -0.003 0.000 1.429 118 I HN 0.904 nan 8.210 nan 0.000 0.558 119 G N 5.776 114.578 108.800 0.003 0.000 2.513 119 G HA2 0.730 4.689 3.960 -0.001 0.000 0.317 119 G HA3 0.730 4.689 3.960 -0.001 0.000 0.317 119 G C -0.429 174.467 174.900 -0.006 0.000 1.277 119 G CA -0.401 44.697 45.100 -0.002 0.000 0.955 119 G HN 0.685 nan 8.290 nan 0.000 0.484 120 I N -0.372 120.191 120.570 -0.011 0.000 8.793 120 I HA -0.329 3.841 4.170 -0.001 0.000 0.304 120 I C 2.239 178.349 176.117 -0.011 0.000 2.091 120 I CA 0.880 62.169 61.300 -0.017 0.000 1.944 120 I CB -0.610 37.378 38.000 -0.019 0.000 3.855 120 I HN 0.729 nan 8.210 nan 0.000 0.298 121 I N -0.843 119.718 120.570 -0.015 0.000 2.163 121 I HA -0.280 3.890 4.170 -0.001 0.000 0.243 121 I C 1.906 178.022 176.117 -0.003 0.000 1.085 121 I CA 2.465 63.756 61.300 -0.014 0.000 1.347 121 I CB -0.514 37.474 38.000 -0.020 0.000 1.044 121 I HN 0.946 nan 8.210 nan 0.000 0.408 122 N N 0.386 119.085 118.700 -0.002 0.000 2.292 122 N HA -0.303 4.437 4.740 -0.001 0.000 0.219 122 N C 0.986 176.503 175.510 0.012 0.000 1.011 122 N CA 2.091 55.145 53.050 0.007 0.000 2.776 122 N CB -0.997 37.499 38.487 0.014 0.000 0.819 122 N HN 0.585 nan 8.380 nan 0.000 0.457 123 V N 0.380 120.300 119.914 0.011 0.000 4.448 123 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 123 V C -1.188 174.930 176.094 0.040 0.000 0.492 123 V CA 1.514 63.822 62.300 0.012 0.000 0.835 123 V CB -0.811 31.012 31.823 0.000 0.000 0.834 123 V HN 0.449 nan 8.190 nan 0.000 1.243 124 P HA -0.147 nan 4.420 nan 0.000 0.216 124 P C 1.146 178.508 177.300 0.104 0.000 1.154 124 P CA 2.324 65.471 63.100 0.078 0.000 0.865 124 P CB -0.167 31.598 31.700 0.109 0.000 0.789 125 K N -6.553 113.939 120.400 0.154 0.000 3.467 125 K HA -0.256 4.063 4.320 -0.001 0.000 0.309 125 K C 0.449 177.252 176.600 0.338 0.000 1.350 125 K CA 0.667 57.082 56.287 0.213 0.000 0.934 125 K CB -2.186 30.410 32.500 0.160 0.000 1.312 125 K HN 0.216 nan 8.250 nan 0.000 0.461 126 W N -0.510 120.827 121.300 0.062 0.000 2.444 126 W HA -0.472 4.188 4.660 -0.001 0.000 0.288 126 W C 0.946 177.543 176.519 0.131 0.000 1.632 126 W CA 1.836 59.235 57.345 0.091 0.000 1.664 126 W CB -1.739 27.788 29.460 0.111 0.000 0.916 126 W HN 0.159 nan 8.180 nan 0.000 0.478 127 Y N 3.089 122.723 120.300 -1.110 0.000 2.544 127 Y HA 0.460 5.010 4.550 -0.001 0.000 0.286 127 Y C 1.175 176.776 175.900 -0.499 0.000 1.141 127 Y CA 3.006 60.423 58.100 -1.140 0.000 1.299 127 Y CB -0.821 36.526 38.460 -1.854 0.000 1.030 127 Y HN 1.344 nan 8.280 nan 0.000 0.543 128 A N -0.085 122.503 122.820 -0.387 0.000 2.467 128 A HA 0.329 4.648 4.320 -0.001 0.000 0.685 128 A C -0.374 176.972 177.584 -0.398 0.000 0.168 128 A CA -0.273 51.499 52.037 -0.441 0.000 0.046 128 A CB -1.847 16.771 19.000 -0.637 0.000 3.967 128 A HN 1.330 nan 8.150 nan 0.000 0.547 129 A N 0.085 122.695 122.820 -0.349 0.000 2.330 129 A HA 0.933 5.253 4.320 -0.001 0.000 0.329 129 A C 0.961 178.311 177.584 -0.389 0.000 1.135 129 A CA 0.346 52.133 52.037 -0.417 0.000 0.817 129 A CB 0.798 19.670 19.000 -0.213 0.000 1.269 129 A HN 2.724 nan 8.150 nan 0.000 0.469 130 G N 1.162 109.771 108.800 -0.317 0.000 2.474 130 G HA2 0.398 4.358 3.960 -0.001 0.000 0.233 130 G HA3 0.398 4.358 3.960 -0.001 0.000 0.233 130 G C -0.012 174.781 174.900 -0.179 0.000 1.278 130 G CA -0.246 44.718 45.100 -0.225 0.000 0.861 130 G HN 0.765 nan 8.290 nan 0.000 0.567 131 K N 2.125 122.438 120.400 -0.145 0.000 2.264 131 K HA 0.317 4.637 4.320 -0.001 0.000 0.277 131 K C 0.130 176.698 176.600 -0.054 0.000 1.067 131 K CA -0.658 55.559 56.287 -0.117 0.000 0.900 131 K CB 1.975 34.410 32.500 -0.109 0.000 1.124 131 K HN 0.461 nan 8.250 nan 0.000 0.469 132 E N 2.176 122.358 120.200 -0.030 0.000 2.166 132 E HA 0.039 4.389 4.350 -0.001 0.000 0.192 132 E C -0.350 176.285 176.600 0.058 0.000 0.967 132 E CA 0.800 57.209 56.400 0.015 0.000 0.840 132 E CB 0.608 30.321 29.700 0.022 0.000 0.795 132 E HN 0.692 nan 8.360 nan 0.000 0.470 133 E N -0.762 119.484 120.200 0.077 0.000 2.288 133 E HA 0.483 4.833 4.350 -0.001 0.000 0.268 133 E C -1.092 175.746 176.600 0.397 0.000 0.885 133 E CA -0.549 55.962 56.400 0.184 0.000 0.767 133 E CB 2.144 31.945 29.700 0.167 0.000 1.220 133 E HN -0.145 nan 8.360 nan 0.000 0.427 134 Y N -0.237 120.096 120.300 0.055 0.000 1.845 134 Y HA -0.144 4.405 4.550 -0.000 0.000 0.369 134 Y C -0.120 175.876 175.900 0.160 0.000 1.545 134 Y CA -0.684 57.444 58.100 0.047 0.000 1.053 134 Y CB -0.848 37.596 38.460 -0.027 0.000 4.925 134 Y HN 0.670 nan 8.280 nan 0.000 0.084 135 F N -1.036 119.025 119.950 0.185 0.000 2.656 135 F HA -0.118 4.409 4.527 -0.001 0.000 0.381 135 F C 1.000 176.826 175.800 0.042 0.000 0.603 135 F CA 1.703 59.753 58.000 0.084 0.000 1.335 135 F CB -1.470 37.557 39.000 0.045 0.000 1.836 135 F HN 1.619 nan 8.300 nan 0.000 0.290 136 A N -0.552 122.342 122.820 0.122 0.000 2.846 136 A HA -0.193 4.126 4.320 -0.001 0.000 0.287 136 A C 1.515 179.122 177.584 0.038 0.000 1.469 136 A CA 1.530 53.611 52.037 0.074 0.000 0.757 136 A CB -2.045 17.087 19.000 0.220 0.000 1.033 136 A HN 1.459 nan 8.150 nan 0.000 0.516 137 S N -0.736 114.961 115.700 -0.005 0.000 2.345 137 S HA 0.142 4.611 4.470 -0.001 0.000 0.219 137 S C 1.312 175.770 174.600 -0.237 0.000 1.031 137 S CA 1.449 59.604 58.200 -0.075 0.000 0.984 137 S CB -0.443 62.726 63.200 -0.052 0.000 0.874 137 S HN 2.378 nan 8.310 nan 0.000 0.451 138 S N 0.682 116.202 115.700 -0.301 0.000 3.581 138 S HA -0.193 4.277 4.470 -0.001 0.000 0.354 138 S C 0.258 174.660 174.600 -0.330 0.000 1.059 138 S CA 0.647 58.579 58.200 -0.447 0.000 1.060 138 S CB -2.357 60.197 63.200 -1.077 0.000 0.908 138 S HN 1.620 nan 8.310 nan 0.000 0.475 139 S N -1.960 113.605 115.700 -0.225 0.000 3.986 139 S HA -0.133 4.336 4.470 -0.001 0.000 0.642 139 S C -0.035 174.397 174.600 -0.280 0.000 1.599 139 S CA 0.123 58.193 58.200 -0.216 0.000 1.760 139 S CB -1.294 61.787 63.200 -0.198 0.000 0.326 139 S HN 1.946 nan 8.310 nan 0.000 1.784 140 T N 0.493 114.821 114.554 -0.377 0.000 3.151 140 T HA 0.540 4.890 4.350 -0.001 0.000 0.332 140 T C 1.637 175.913 174.700 -0.708 0.000 1.245 140 T CA -0.855 60.807 62.100 -0.730 0.000 1.019 140 T CB -0.389 67.913 68.868 -0.944 0.000 1.109 140 T HN 0.558 nan 8.240 nan 0.000 0.621 141 L N 1.690 122.620 121.223 -0.488 0.000 2.043 141 L HA -0.079 4.260 4.340 -0.001 0.000 0.212 141 L C 2.366 179.080 176.870 -0.261 0.000 1.075 141 L CA 1.941 56.630 54.840 -0.251 0.000 0.752 141 L CB -1.832 40.189 42.059 -0.064 0.000 0.891 141 L HN 0.651 nan 8.230 nan 0.000 0.432 142 F N -0.515 119.274 119.950 -0.268 0.000 2.146 142 F HA -0.009 4.518 4.527 -0.001 0.000 0.298 142 F C 2.576 178.099 175.800 -0.462 0.000 1.096 142 F CA 0.491 58.160 58.000 -0.553 0.000 1.275 142 F CB -1.666 36.882 39.000 -0.754 0.000 1.008 142 F HN -0.248 nan 8.300 nan 0.000 0.480 143 V N 1.379 120.934 119.914 -0.598 0.000 2.287 143 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 143 V C 2.430 178.456 176.094 -0.112 0.000 1.053 143 V CA 2.206 64.349 62.300 -0.261 0.000 1.027 143 V CB -0.502 31.134 31.823 -0.310 0.000 0.646 143 V HN 0.380 nan 8.190 nan 0.000 0.447 144 I N 0.490 120.972 120.570 -0.147 0.000 2.142 144 I HA -0.263 3.906 4.170 -0.001 0.000 0.240 144 I C 2.592 178.741 176.117 0.053 0.000 1.078 144 I CA 2.099 63.369 61.300 -0.050 0.000 1.343 144 I CB -0.784 37.173 38.000 -0.072 0.000 1.046 144 I HN 0.516 nan 8.210 nan 0.000 0.405 145 E N 0.712 120.986 120.200 0.124 0.000 2.097 145 E HA -0.269 4.081 4.350 -0.001 0.000 0.196 145 E C 2.070 178.869 176.600 0.331 0.000 1.000 145 E CA 1.641 58.187 56.400 0.242 0.000 0.804 145 E CB -0.754 29.184 29.700 0.397 0.000 0.740 145 E HN 0.397 nan 8.360 nan 0.000 0.454 146 F N 0.754 120.677 119.950 -0.045 0.000 2.365 146 F HA 0.040 4.567 4.527 -0.001 0.000 0.300 146 F C 2.115 177.876 175.800 -0.065 0.000 1.090 146 F CA -0.008 57.965 58.000 -0.045 0.000 1.408 146 F CB -0.548 38.439 39.000 -0.021 0.000 1.060 146 F HN -0.032 nan 8.300 nan 0.000 0.534 147 I N -0.303 120.312 120.570 0.076 0.000 2.252 147 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 147 I C 2.546 178.527 176.117 -0.227 0.000 1.102 147 I CA 0.912 62.190 61.300 -0.037 0.000 1.385 147 I CB -0.658 37.317 38.000 -0.043 0.000 1.064 147 I HN 0.085 nan 8.210 nan 0.000 0.414 148 L N 0.155 121.264 121.223 -0.189 0.000 2.046 148 L HA -0.257 4.083 4.340 -0.001 0.000 0.208 148 L C 2.790 179.523 176.870 -0.230 0.000 1.077 148 L CA 1.989 56.671 54.840 -0.263 0.000 0.747 148 L CB -0.411 41.595 42.059 -0.088 0.000 0.896 148 L HN 0.451 nan 8.230 nan 0.000 0.432 149 S N -1.207 114.408 115.700 -0.143 0.000 2.370 149 S HA -0.361 4.108 4.470 -0.001 0.000 0.226 149 S C 2.050 176.595 174.600 -0.091 0.000 1.033 149 S CA 1.509 59.623 58.200 -0.143 0.000 1.011 149 S CB -1.001 62.028 63.200 -0.284 0.000 0.852 149 S HN 0.751 nan 8.310 nan 0.000 0.457 150 H N 2.295 121.230 119.070 -0.225 0.000 2.422 150 H HA -0.125 4.430 4.556 -0.001 0.000 0.298 150 H C 1.525 176.777 175.328 -0.126 0.000 1.098 150 H CA 1.819 57.758 56.048 -0.182 0.000 1.315 150 H CB -0.762 28.888 29.762 -0.187 0.000 1.382 150 H HN 0.834 nan 8.280 nan 0.000 0.523 151 Y N -2.421 117.707 120.300 -0.287 0.000 2.466 151 Y HA 0.287 4.837 4.550 -0.001 0.000 0.272 151 Y C 2.150 177.977 175.900 -0.121 0.000 1.169 151 Y CA 0.059 57.977 58.100 -0.302 0.000 1.285 151 Y CB -0.470 37.831 38.460 -0.265 0.000 1.078 151 Y HN -0.013 nan 8.280 nan 0.000 0.523 152 V N 0.911 120.842 119.914 0.028 0.000 2.488 152 V HA -0.196 3.924 4.120 -0.001 0.000 0.246 152 V C 1.899 178.024 176.094 0.052 0.000 1.046 152 V CA 1.935 64.263 62.300 0.046 0.000 1.053 152 V CB -0.107 31.738 31.823 0.036 0.000 0.679 152 V HN 0.426 nan 8.190 nan 0.000 0.458 153 E N -0.007 120.224 120.200 0.051 0.000 2.106 153 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 153 E C 2.092 178.754 176.600 0.103 0.000 0.984 153 E CA 1.305 57.760 56.400 0.092 0.000 0.806 153 E CB -0.144 29.625 29.700 0.116 0.000 0.750 153 E HN 0.562 nan 8.360 nan 0.000 0.458 154 I N 0.846 121.447 120.570 0.053 0.000 2.226 154 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 154 I C 2.996 179.197 176.117 0.139 0.000 1.100 154 I CA 1.388 62.730 61.300 0.070 0.000 1.374 154 I CB -0.613 37.371 38.000 -0.026 0.000 1.057 154 I HN 0.102 nan 8.210 nan 0.000 0.413 155 R N 1.127 121.680 120.500 0.089 0.000 2.103 155 R HA -0.212 4.128 4.340 -0.001 0.000 0.242 155 R C 2.251 178.608 176.300 0.095 0.000 1.142 155 R CA 2.140 58.289 56.100 0.081 0.000 0.960 155 R CB -1.586 28.747 30.300 0.055 0.000 0.858 155 R HN 0.436 nan 8.270 nan 0.000 0.439 156 R N -0.839 119.720 120.500 0.098 0.000 2.092 156 R HA -0.104 4.236 4.340 -0.001 0.000 0.231 156 R C 2.406 178.780 176.300 0.123 0.000 1.119 156 R CA 1.524 57.672 56.100 0.080 0.000 0.970 156 R CB -0.421 29.909 30.300 0.049 0.000 0.864 156 R HN 0.813 nan 8.270 nan 0.000 0.440 157 W N 1.926 123.224 121.300 -0.004 0.000 2.358 157 W HA -0.221 4.439 4.660 -0.000 0.000 0.303 157 W C 1.250 177.778 176.519 0.014 0.000 1.208 157 W CA 1.204 58.551 57.345 0.004 0.000 1.274 157 W CB -0.370 29.106 29.460 0.027 0.000 1.138 157 W HN 0.175 nan 8.180 nan 0.000 0.515 158 Q N 0.767 120.726 119.800 0.264 0.000 2.014 158 Q HA -0.272 4.068 4.340 -0.001 0.000 0.207 158 Q C 1.815 177.811 176.000 -0.005 0.000 0.993 158 Q CA 2.461 58.336 55.803 0.120 0.000 0.850 158 Q CB -1.420 27.397 28.738 0.131 0.000 0.916 158 Q HN 0.369 nan 8.270 nan 0.000 0.417 159 D N 0.496 120.904 120.400 0.014 0.000 2.123 159 D HA -0.138 4.502 4.640 -0.001 0.000 0.196 159 D C 1.936 178.207 176.300 -0.049 0.000 0.992 159 D CA 0.985 54.978 54.000 -0.012 0.000 0.833 159 D CB -0.296 40.492 40.800 -0.020 0.000 0.954 159 D HN 0.279 nan 8.370 nan 0.000 0.455 160 I N -0.169 120.352 120.570 -0.081 0.000 2.286 160 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 160 I C 2.530 178.575 176.117 -0.119 0.000 1.115 160 I CA 0.742 61.978 61.300 -0.107 0.000 1.392 160 I CB -0.337 37.588 38.000 -0.125 0.000 1.065 160 I HN 0.020 nan 8.210 nan 0.000 0.418 161 K N 1.297 121.578 120.400 -0.199 0.000 2.002 161 K HA -0.083 4.237 4.320 -0.001 0.000 0.209 161 K C 0.216 176.776 176.600 -0.067 0.000 1.048 161 K CA 1.584 57.770 56.287 -0.169 0.000 0.930 161 K CB -0.107 32.248 32.500 -0.242 0.000 0.714 161 K HN 0.206 nan 8.250 nan 0.000 0.438 162 N N 0.221 118.895 118.700 -0.043 0.000 2.310 162 N HA 0.390 5.129 4.740 -0.001 0.000 0.292 162 N C -2.834 172.684 175.510 0.014 0.000 1.049 162 N CA -1.657 51.395 53.050 0.002 0.000 0.849 162 N CB 2.340 40.832 38.487 0.010 0.000 1.532 162 N HN -0.079 nan 8.380 nan 0.000 0.479 163 P HA 0.440 nan 4.420 nan 0.000 0.304 163 P C -0.751 176.588 177.300 0.066 0.000 1.360 163 P CA -0.604 62.527 63.100 0.052 0.000 0.869 163 P CB 1.484 33.251 31.700 0.112 0.000 0.988 164 G N 1.114 109.942 108.800 0.047 0.000 2.845 164 G HA2 0.488 4.448 3.960 -0.001 0.000 0.282 164 G HA3 0.488 4.448 3.960 -0.001 0.000 0.282 164 G C -1.097 173.826 174.900 0.039 0.000 1.546 164 G CA -0.416 44.716 45.100 0.053 0.000 1.089 164 G HN 0.286 nan 8.290 nan 0.000 0.558 165 S N 1.918 117.648 115.700 0.050 0.000 2.659 165 S HA 0.267 4.736 4.470 -0.001 0.000 0.312 165 S C 1.071 175.698 174.600 0.045 0.000 1.114 165 S CA -0.536 57.683 58.200 0.032 0.000 1.063 165 S CB 1.884 65.085 63.200 0.002 0.000 0.996 165 S HN 0.743 nan 8.310 nan 0.000 0.478 166 V N 3.469 123.398 119.914 0.025 0.000 2.278 166 V HA -0.297 3.822 4.120 -0.001 0.000 0.251 166 V C 1.711 177.815 176.094 0.017 0.000 1.062 166 V CA 2.444 64.754 62.300 0.017 0.000 1.038 166 V CB -0.639 31.186 31.823 0.004 0.000 0.646 166 V HN 0.807 nan 8.190 nan 0.000 0.447 167 N N -0.136 118.572 118.700 0.013 0.000 2.084 167 N HA -0.143 4.596 4.740 -0.001 0.000 0.190 167 N C 0.961 176.502 175.510 0.050 0.000 1.030 167 N CA 1.371 54.427 53.050 0.010 0.000 0.849 167 N CB -0.414 38.075 38.487 0.003 0.000 1.012 167 N HN 0.781 nan 8.380 nan 0.000 0.423 168 Q N -0.771 119.081 119.800 0.086 0.000 2.470 168 Q HA -0.184 4.156 4.340 -0.001 0.000 0.294 168 Q C -0.794 175.313 176.000 0.179 0.000 1.356 168 Q CA 0.440 56.366 55.803 0.206 0.000 0.805 168 Q CB -1.374 27.666 28.738 0.503 0.000 1.157 168 Q HN 0.363 nan 8.270 nan 0.000 0.431 169 D N -0.756 119.674 120.400 0.051 0.000 2.305 169 D HA -0.015 4.624 4.640 -0.001 0.000 0.206 169 D C -0.929 175.410 176.300 0.065 0.000 0.974 169 D CA 0.664 54.712 54.000 0.080 0.000 0.871 169 D CB -0.239 40.599 40.800 0.064 0.000 0.947 169 D HN 0.403 nan 8.370 nan 0.000 0.516 170 P HA 0.042 nan 4.420 nan 0.000 0.217 170 P C 1.729 178.953 177.300 -0.126 0.000 1.153 170 P CA 0.584 63.647 63.100 -0.062 0.000 0.843 170 P CB 0.396 32.030 31.700 -0.110 0.000 0.794 171 I N -0.702 119.604 120.570 -0.441 0.000 2.179 171 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 171 I C 2.425 178.328 176.117 -0.357 0.000 1.088 171 I CA 1.737 62.720 61.300 -0.528 0.000 1.357 171 I CB -0.750 36.757 38.000 -0.822 0.000 1.051 171 I HN -0.155 nan 8.210 nan 0.000 0.409 172 F N 0.376 120.507 119.950 0.301 0.000 2.219 172 F HA 0.212 4.739 4.527 -0.001 0.000 0.294 172 F C 0.928 177.093 175.800 0.608 0.000 1.086 172 F CA -0.160 58.178 58.000 0.564 0.000 1.330 172 F CB -0.709 39.410 39.000 1.865 0.000 1.047 172 F HN -0.159 nan 8.300 nan 0.000 0.495 173 K N -0.266 120.494 120.400 0.599 0.000 7.890 173 K HA -0.195 4.125 4.320 -0.001 0.000 1.037 173 K C -0.498 176.313 176.600 0.351 0.000 2.391 173 K CA -0.234 56.466 56.287 0.688 0.000 1.149 173 K CB -0.572 32.366 32.500 0.729 0.000 2.151 173 K HN 0.277 nan 8.250 nan 0.000 0.332 174 Q N -0.354 119.473 119.800 0.044 0.000 2.492 174 Q HA 0.073 4.413 4.340 -0.001 0.000 0.238 174 Q C -0.413 175.176 176.000 -0.685 0.000 1.045 174 Q CA 0.270 55.924 55.803 -0.248 0.000 0.934 174 Q CB 0.102 28.815 28.738 -0.041 0.000 1.276 174 Q HN 0.485 nan 8.270 nan 0.000 0.521 175 Y N 0.641 120.557 120.300 -0.639 0.000 3.825 175 Y HA -0.406 4.144 4.550 -0.001 0.000 0.221 175 Y C 0.708 175.527 175.900 -1.802 0.000 1.195 175 Y CA 0.928 58.616 58.100 -0.687 0.000 1.699 175 Y CB -1.967 36.411 38.460 -0.137 0.000 1.531 175 Y HN 0.894 nan 8.280 nan 0.000 0.640 176 S N -1.412 113.579 115.700 -1.181 0.000 3.927 176 S HA -0.398 4.072 4.470 -0.001 0.000 0.618 176 S C 1.422 175.236 174.600 -1.309 0.000 2.201 176 S CA 2.170 59.907 58.200 -0.773 0.000 4.160 176 S CB -1.518 61.441 63.200 -0.402 0.000 0.266 176 S HN 1.260 nan 8.310 nan 0.000 0.760 177 L N 1.041 121.879 121.223 -0.643 0.000 2.189 177 L HA 0.188 4.527 4.340 -0.001 0.000 0.214 177 L C -0.911 175.725 176.870 -0.390 0.000 1.097 177 L CA 2.102 56.673 54.840 -0.447 0.000 0.764 177 L CB -3.190 38.744 42.059 -0.208 0.000 0.900 177 L HN 0.687 nan 8.230 nan 0.000 0.436 178 P HA 0.500 nan 4.420 nan 0.000 0.287 178 P C 0.020 177.348 177.300 0.047 0.000 1.292 178 P CA 0.521 63.562 63.100 -0.098 0.000 0.879 178 P CB 2.302 34.021 31.700 0.031 0.000 1.214 179 A N -0.726 122.173 122.820 0.131 0.000 3.447 179 A HA -0.106 4.214 4.320 -0.001 0.000 0.239 179 A C 1.615 179.264 177.584 0.109 0.000 1.238 179 A CA 1.080 53.212 52.037 0.159 0.000 1.344 179 A CB -2.780 16.473 19.000 0.421 0.000 1.092 179 A HN 0.712 nan 8.150 nan 0.000 0.899 180 G N 0.680 109.512 108.800 0.053 0.000 2.442 180 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.219 180 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.219 180 G C 1.232 176.179 174.900 0.079 0.000 1.141 180 G CA 1.483 46.618 45.100 0.057 0.000 0.763 180 G HN 1.098 nan 8.290 nan 0.000 0.554 181 E N 0.285 120.516 120.200 0.052 0.000 2.118 181 E HA -0.116 4.234 4.350 -0.001 0.000 0.195 181 E C 2.409 179.024 176.600 0.023 0.000 0.992 181 E CA 1.302 57.722 56.400 0.034 0.000 0.804 181 E CB -0.560 29.132 29.700 -0.013 0.000 0.741 181 E HN 0.309 nan 8.360 nan 0.000 0.458 182 V N 1.728 121.660 119.914 0.030 0.000 2.379 182 V HA -0.139 3.980 4.120 -0.001 0.000 0.245 182 V C 2.506 178.637 176.094 0.062 0.000 1.044 182 V CA 1.889 64.207 62.300 0.029 0.000 1.036 182 V CB -0.782 31.078 31.823 0.062 0.000 0.664 182 V HN 0.506 nan 8.190 nan 0.000 0.453 183 G N -1.207 107.661 108.800 0.113 0.000 2.480 183 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.216 183 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.216 183 G C 0.703 175.688 174.900 0.141 0.000 1.200 183 G CA 0.712 45.889 45.100 0.129 0.000 0.782 183 G HN 0.497 nan 8.290 nan 0.000 0.554 184 Y N 3.341 123.651 120.300 0.018 0.000 2.620 184 Y HA 0.324 4.874 4.550 -0.001 0.000 0.330 184 Y C -1.757 174.139 175.900 -0.006 0.000 1.186 184 Y CA -2.784 55.319 58.100 0.004 0.000 1.467 184 Y CB 0.518 38.979 38.460 0.000 0.000 1.262 184 Y HN 0.049 nan 8.280 nan 0.000 0.550 185 P HA 0.164 nan 4.420 nan 0.000 0.274 185 P C -0.006 177.132 177.300 -0.271 0.000 1.264 185 P CA 1.293 64.257 63.100 -0.228 0.000 0.795 185 P CB 0.358 31.911 31.700 -0.246 0.000 1.064 186 G N -0.983 107.692 108.800 -0.208 0.000 2.225 186 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.264 186 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.264 186 G C 1.069 175.887 174.900 -0.137 0.000 1.060 186 G CA 0.232 45.224 45.100 -0.179 0.000 0.833 186 G HN 0.762 nan 8.290 nan 0.000 0.498 187 G N -0.760 107.956 108.800 -0.141 0.000 2.404 187 G HA2 0.224 4.184 3.960 -0.001 0.000 0.215 187 G HA3 0.224 4.184 3.960 -0.001 0.000 0.215 187 G C 1.446 176.289 174.900 -0.096 0.000 1.174 187 G CA 1.435 46.454 45.100 -0.135 0.000 0.780 187 G HN 1.335 nan 8.290 nan 0.000 0.537 188 I N -1.880 118.641 120.570 -0.082 0.000 4.572 188 I HA -0.311 3.858 4.170 -0.001 0.000 0.049 188 I C 1.724 177.929 176.117 0.147 0.000 0.618 188 I CA 2.318 63.632 61.300 0.023 0.000 0.928 188 I CB -1.093 36.983 38.000 0.126 0.000 0.840 188 I HN 0.381 nan 8.210 nan 0.000 0.160 189 F N 0.134 120.047 119.950 -0.062 0.000 2.717 189 F HA 0.455 4.982 4.527 -0.001 0.000 0.297 189 F C 0.883 176.658 175.800 -0.042 0.000 1.113 189 F CA -0.319 57.654 58.000 -0.046 0.000 1.319 189 F CB -0.692 38.288 39.000 -0.033 0.000 1.097 189 F HN 0.002 nan 8.300 nan 0.000 0.595 190 N N 3.294 121.733 118.700 -0.436 0.000 2.294 190 N HA -0.034 4.706 4.740 -0.001 0.000 0.248 190 N C -1.665 173.688 175.510 -0.263 0.000 1.242 190 N CA -0.539 52.195 53.050 -0.527 0.000 0.848 190 N CB 0.424 38.690 38.487 -0.368 0.000 1.084 190 N HN 0.085 nan 8.380 nan 0.000 0.457 191 P HA 0.036 nan 4.420 nan 0.000 0.215 191 P C 0.013 177.229 177.300 -0.140 0.000 1.157 191 P CA 0.537 63.564 63.100 -0.121 0.000 0.859 191 P CB 0.394 32.037 31.700 -0.095 0.000 0.786 192 L N -3.361 117.746 121.223 -0.194 0.000 1.264 192 L HA -0.098 4.242 4.340 -0.001 0.000 0.354 192 L C -0.768 175.907 176.870 -0.325 0.000 0.963 192 L CA 0.255 54.929 54.840 -0.278 0.000 1.219 192 L CB -1.157 40.722 42.059 -0.299 0.000 0.405 192 L HN 0.220 nan 8.230 nan 0.000 0.193 193 N N -0.150 118.213 118.700 -0.562 0.000 2.242 193 N HA 0.843 5.582 4.740 -0.001 0.000 0.292 193 N C -1.710 173.513 175.510 -0.479 0.000 1.125 193 N CA -0.138 52.631 53.050 -0.468 0.000 0.783 193 N CB 2.010 40.274 38.487 -0.371 0.000 1.558 193 N HN 0.369 nan 8.380 nan 0.000 0.472 194 F N 0.280 120.206 119.950 -0.041 0.000 2.744 194 F HA 0.663 5.190 4.527 -0.001 0.000 0.311 194 F C -0.229 175.712 175.800 0.234 0.000 1.144 194 F CA -0.457 57.613 58.000 0.117 0.000 0.938 194 F CB 0.684 39.785 39.000 0.167 0.000 1.292 194 F HN 0.712 nan 8.300 nan 0.000 0.444 195 A N 1.447 124.556 122.820 0.482 0.000 2.435 195 A HA 0.130 4.450 4.320 -0.001 0.000 0.686 195 A C -2.532 175.195 177.584 0.239 0.000 0.138 195 A CA -0.500 51.691 52.037 0.257 0.000 0.024 195 A CB -1.757 17.363 19.000 0.200 0.000 3.974 195 A HN 0.446 nan 8.150 nan 0.000 0.548 196 P HA -0.075 nan 4.420 nan 0.000 0.216 196 P C 1.000 178.279 177.300 -0.035 0.000 1.150 196 P CA 2.288 65.240 63.100 -0.246 0.000 0.843 196 P CB -0.182 31.413 31.700 -0.175 0.000 0.787 197 T N -2.455 112.130 114.554 0.053 0.000 2.753 197 T HA 0.506 4.856 4.350 -0.001 0.000 0.297 197 T C 0.430 175.238 174.700 0.181 0.000 0.981 197 T CA -0.802 61.362 62.100 0.106 0.000 0.956 197 T CB 0.296 69.203 68.868 0.065 0.000 0.936 197 T HN -0.028 nan 8.240 nan 0.000 0.463 198 L N 1.515 122.875 121.223 0.229 0.000 6.223 198 L HA -0.228 4.112 4.340 -0.001 0.000 0.053 198 L C 0.316 177.252 176.870 0.110 0.000 2.244 198 L CA 1.934 56.861 54.840 0.144 0.000 1.647 198 L CB -1.244 40.873 42.059 0.096 0.000 2.769 198 L HN 0.956 nan 8.230 nan 0.000 1.016 199 E N 0.956 121.202 120.200 0.076 0.000 2.614 199 E HA 0.418 4.768 4.350 -0.001 0.000 0.245 199 E C 0.023 176.657 176.600 0.056 0.000 1.039 199 E CA 0.908 57.340 56.400 0.053 0.000 0.948 199 E CB -0.047 29.678 29.700 0.041 0.000 0.937 199 E HN 0.836 nan 8.360 nan 0.000 0.498 200 A N 6.010 128.853 122.820 0.038 0.000 2.561 200 A HA -0.006 4.314 4.320 -0.001 0.000 0.251 200 A C 0.288 177.889 177.584 0.028 0.000 1.062 200 A CA -0.191 51.862 52.037 0.026 0.000 0.761 200 A CB -0.014 18.977 19.000 -0.016 0.000 0.986 200 A HN 0.564 nan 8.150 nan 0.000 0.510 201 K N 2.582 123.009 120.400 0.046 0.000 1.981 201 K HA 0.152 4.472 4.320 -0.001 0.000 0.220 201 K C 0.454 177.066 176.600 0.020 0.000 1.176 201 K CA 1.029 57.340 56.287 0.041 0.000 1.181 201 K CB -0.804 31.730 32.500 0.058 0.000 1.218 201 K HN 0.758 nan 8.250 nan 0.000 0.260 202 E N 2.351 122.560 120.200 0.015 0.000 2.413 202 E HA -0.012 4.337 4.350 -0.001 0.000 0.203 202 E C 1.689 178.298 176.600 0.017 0.000 0.957 202 E CA 0.374 56.780 56.400 0.010 0.000 0.950 202 E CB 0.040 29.742 29.700 0.004 0.000 0.957 202 E HN 0.628 nan 8.360 nan 0.000 0.497 203 K N 0.042 120.454 120.400 0.020 0.000 2.186 203 K HA -0.044 4.275 4.320 -0.001 0.000 0.202 203 K C 1.946 178.562 176.600 0.026 0.000 1.052 203 K CA 0.918 57.218 56.287 0.022 0.000 0.965 203 K CB 0.164 32.677 32.500 0.021 0.000 0.746 203 K HN 0.311 nan 8.250 nan 0.000 0.457 204 E N 1.198 121.415 120.200 0.028 0.000 2.107 204 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 204 E C 2.088 178.706 176.600 0.030 0.000 0.982 204 E CA 1.150 57.568 56.400 0.030 0.000 0.809 204 E CB -0.126 29.592 29.700 0.030 0.000 0.756 204 E HN 0.492 nan 8.360 nan 0.000 0.459 205 I N -0.618 119.968 120.570 0.027 0.000 2.118 205 I HA -0.259 3.910 4.170 -0.001 0.000 0.241 205 I C 2.456 178.592 176.117 0.032 0.000 1.070 205 I CA 1.830 63.147 61.300 0.028 0.000 1.327 205 I CB -0.544 37.471 38.000 0.024 0.000 1.034 205 I HN -0.103 nan 8.210 nan 0.000 0.405 206 A N 1.596 124.433 122.820 0.028 0.000 1.858 206 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 206 A C 2.104 179.710 177.584 0.037 0.000 1.190 206 A CA 2.196 54.249 52.037 0.027 0.000 0.617 206 A CB -1.124 17.887 19.000 0.018 0.000 0.827 206 A HN 0.586 nan 8.150 nan 0.000 0.443 207 N N 0.086 118.810 118.700 0.041 0.000 2.192 207 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 207 N C 1.676 177.230 175.510 0.072 0.000 1.013 207 N CA 1.480 54.563 53.050 0.056 0.000 0.863 207 N CB -0.582 37.935 38.487 0.050 0.000 0.990 207 N HN 0.477 nan 8.380 nan 0.000 0.430 208 G N 0.409 109.244 108.800 0.059 0.000 2.403 208 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 208 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 208 G C 1.565 176.511 174.900 0.077 0.000 1.154 208 G CA 0.594 45.733 45.100 0.065 0.000 0.784 208 G HN 0.365 nan 8.290 nan 0.000 0.538 209 R N -0.074 120.465 120.500 0.064 0.000 2.081 209 R HA 0.007 4.347 4.340 -0.001 0.000 0.235 209 R C 2.368 178.718 176.300 0.084 0.000 1.131 209 R CA 1.403 57.543 56.100 0.065 0.000 0.960 209 R CB -0.579 29.746 30.300 0.042 0.000 0.856 209 R HN 0.297 nan 8.270 nan 0.000 0.436 210 L N 1.221 122.487 121.223 0.072 0.000 2.079 210 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 210 L C 2.413 179.404 176.870 0.202 0.000 1.081 210 L CA 1.801 56.664 54.840 0.038 0.000 0.752 210 L CB -0.224 41.851 42.059 0.026 0.000 0.896 210 L HN 0.288 nan 8.230 nan 0.000 0.433 211 M N -1.214 118.539 119.600 0.255 0.000 2.175 211 M HA -0.096 4.384 4.480 -0.001 0.000 0.264 211 M C 0.579 177.023 176.300 0.240 0.000 1.063 211 M CA 0.666 56.151 55.300 0.307 0.000 1.119 211 M CB -0.290 32.439 32.600 0.215 0.000 1.377 211 M HN 0.062 nan 8.290 nan 0.000 0.415 212 L N 0.683 122.008 121.223 0.170 0.000 2.499 212 L HA 0.067 4.407 4.340 -0.001 0.000 0.273 212 L C 1.231 178.199 176.870 0.163 0.000 1.195 212 L CA 0.129 55.056 54.840 0.145 0.000 0.882 212 L CB 0.159 42.280 42.059 0.103 0.000 1.133 212 L HN 0.495 nan 8.230 nan 0.000 0.483 213 A N 2.325 125.249 122.820 0.173 0.000 3.737 213 A HA -0.258 4.062 4.320 -0.001 0.000 0.260 213 A C 1.317 179.061 177.584 0.267 0.000 1.021 213 A CA 1.081 53.220 52.037 0.170 0.000 1.356 213 A CB -1.844 17.218 19.000 0.104 0.000 1.043 213 A HN 0.655 nan 8.150 nan 0.000 0.877 214 F N -0.459 119.574 119.950 0.138 0.000 2.128 214 F HA 0.101 4.628 4.527 -0.001 0.000 0.295 214 F C 2.075 177.955 175.800 0.133 0.000 1.100 214 F CA 1.558 59.663 58.000 0.175 0.000 1.260 214 F CB -0.828 38.255 39.000 0.139 0.000 1.009 214 F HN 0.380 nan 8.300 nan 0.000 0.476 215 L N 0.462 121.839 121.223 0.257 0.000 1.990 215 L HA -0.139 4.201 4.340 -0.001 0.000 0.213 215 L C 2.575 179.552 176.870 0.179 0.000 1.072 215 L CA 2.393 57.305 54.840 0.120 0.000 0.755 215 L CB -1.461 40.649 42.059 0.085 0.000 0.889 215 L HN 0.204 nan 8.230 nan 0.000 0.432 216 G N -0.820 108.109 108.800 0.215 0.000 2.556 216 G HA2 -0.435 3.524 3.960 -0.001 0.000 0.220 216 G HA3 -0.435 3.524 3.960 -0.001 0.000 0.220 216 G C 1.518 176.574 174.900 0.261 0.000 1.156 216 G CA 1.312 46.529 45.100 0.196 0.000 0.766 216 G HN 0.544 nan 8.290 nan 0.000 0.583 217 F N 1.497 121.570 119.950 0.206 0.000 2.113 217 F HA 0.065 4.592 4.527 -0.001 0.000 0.297 217 F C 2.448 178.390 175.800 0.237 0.000 1.103 217 F CA 0.997 59.139 58.000 0.237 0.000 1.248 217 F CB -0.458 38.676 39.000 0.224 0.000 0.999 217 F HN 0.155 nan 8.300 nan 0.000 0.475 218 I N 0.426 120.843 120.570 -0.254 0.000 2.127 218 I HA -0.310 3.860 4.170 -0.001 0.000 0.241 218 I C 2.664 178.640 176.117 -0.235 0.000 1.075 218 I CA 1.961 62.969 61.300 -0.488 0.000 1.334 218 I CB -0.621 37.222 38.000 -0.263 0.000 1.040 218 I HN 0.256 nan 8.210 nan 0.000 0.405 219 I N 0.386 120.907 120.570 -0.082 0.000 2.264 219 I HA -0.345 3.824 4.170 -0.001 0.000 0.248 219 I C 2.660 178.769 176.117 -0.014 0.000 1.111 219 I CA 1.548 62.825 61.300 -0.038 0.000 1.382 219 I CB -0.180 37.813 38.000 -0.011 0.000 1.060 219 I HN 0.332 nan 8.210 nan 0.000 0.418 220 Q N -0.130 119.696 119.800 0.044 0.000 2.096 220 Q HA -0.272 4.067 4.340 -0.001 0.000 0.204 220 Q C 2.115 178.115 176.000 0.000 0.000 0.982 220 Q CA 1.956 57.799 55.803 0.067 0.000 0.850 220 Q CB -0.452 28.410 28.738 0.205 0.000 0.901 220 Q HN 0.674 nan 8.270 nan 0.000 0.422 221 H N 0.268 119.299 119.070 -0.065 0.000 2.395 221 H HA 0.017 4.573 4.556 -0.001 0.000 0.299 221 H C 1.002 176.301 175.328 -0.048 0.000 1.070 221 H CA 0.265 56.294 56.048 -0.032 0.000 1.356 221 H CB -0.164 29.576 29.762 -0.038 0.000 1.401 221 H HN 0.163 nan 8.280 nan 0.000 0.524 222 N N 0.817 119.517 118.700 0.000 0.000 2.345 222 N HA -0.137 4.603 4.740 -0.001 0.000 0.243 222 N C 0.579 176.072 175.510 -0.029 0.000 1.246 222 N CA 1.022 54.060 53.050 -0.019 0.000 0.863 222 N CB 0.568 39.033 38.487 -0.037 0.000 1.096 222 N HN 0.145 nan 8.380 nan 0.000 0.446 223 V N -0.194 119.701 119.914 -0.032 0.000 3.710 223 V HA -0.274 3.845 4.120 -0.001 0.000 0.214 223 V C -0.076 175.987 176.094 -0.051 0.000 0.429 223 V CA 1.667 63.939 62.300 -0.047 0.000 1.007 223 V CB -2.786 29.005 31.823 -0.053 0.000 1.117 223 V HN 1.034 nan 8.190 nan 0.000 1.243 224 T N -2.314 112.235 114.554 -0.009 0.000 3.395 224 T HA 0.681 5.031 4.350 -0.001 0.000 0.330 224 T C -0.136 174.604 174.700 0.067 0.000 1.076 224 T CA 0.214 62.323 62.100 0.015 0.000 1.070 224 T CB 1.381 70.258 68.868 0.015 0.000 1.119 224 T HN 2.228 nan 8.240 nan 0.000 0.462 225 G N 2.878 111.700 108.800 0.037 0.000 2.712 225 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.686 225 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.686 225 G C 0.017 174.921 174.900 0.008 0.000 1.321 225 G CA -0.061 45.062 45.100 0.037 0.000 0.813 225 G HN 0.893 nan 8.290 nan 0.000 0.599 226 K N 0.476 120.869 120.400 -0.011 0.000 2.031 226 K HA 0.312 4.632 4.320 -0.001 0.000 0.205 226 K C 1.710 178.282 176.600 -0.046 0.000 1.049 226 K CA 1.563 57.833 56.287 -0.029 0.000 0.939 226 K CB -0.397 32.088 32.500 -0.026 0.000 0.717 226 K HN 1.164 nan 8.250 nan 0.000 0.438 227 G N 1.502 110.263 108.800 -0.065 0.000 2.432 227 G HA2 0.612 4.571 3.960 -0.001 0.000 0.331 227 G HA3 0.612 4.571 3.960 -0.001 0.000 0.331 227 G C -2.575 172.225 174.900 -0.166 0.000 1.170 227 G CA -1.144 43.901 45.100 -0.092 0.000 0.943 227 G HN 0.036 nan 8.290 nan 0.000 0.483 228 P HA 0.702 nan 4.420 nan 0.000 0.309 228 P C -0.095 177.050 177.300 -0.260 0.000 1.452 228 P CA -0.649 62.141 63.100 -0.517 0.000 1.053 228 P CB 1.560 32.988 31.700 -0.454 0.000 1.167 229 F N -0.867 119.328 119.950 0.409 0.000 2.183 229 F HA -0.409 4.118 4.527 -0.001 0.000 0.318 229 F C 1.788 177.698 175.800 0.184 0.000 0.870 229 F CA 1.127 59.350 58.000 0.373 0.000 0.912 229 F CB -1.916 37.188 39.000 0.174 0.000 4.135 229 F HN 0.233 nan 8.300 nan 0.000 0.137 230 D N 0.539 121.148 120.400 0.348 0.000 2.723 230 D HA -0.203 4.437 4.640 -0.001 0.000 0.208 230 D C 0.584 177.061 176.300 0.296 0.000 1.050 230 D CA 2.341 56.518 54.000 0.296 0.000 0.893 230 D CB -0.676 40.213 40.800 0.148 0.000 1.062 230 D HN 0.289 nan 8.370 nan 0.000 0.478 231 N N -0.260 118.582 118.700 0.238 0.000 2.473 231 N HA 0.376 5.115 4.740 -0.001 0.000 0.291 231 N C -0.925 174.685 175.510 0.168 0.000 1.083 231 N CA -0.537 52.610 53.050 0.161 0.000 0.951 231 N CB 1.457 40.001 38.487 0.096 0.000 1.164 231 N HN 0.028 nan 8.380 nan 0.000 0.480 232 L N 3.417 124.697 121.223 0.095 0.000 2.294 232 L HA 0.336 4.675 4.340 -0.001 0.000 0.283 232 L C 0.340 177.238 176.870 0.048 0.000 1.015 232 L CA -0.424 54.455 54.840 0.065 0.000 0.831 232 L CB 0.785 42.855 42.059 0.018 0.000 1.217 232 L HN 0.535 nan 8.230 nan 0.000 0.420 233 L N 2.064 123.318 121.223 0.050 0.000 2.253 233 L HA 0.354 4.694 4.340 -0.001 0.000 0.205 233 L C 1.734 178.626 176.870 0.037 0.000 1.078 233 L CA 0.892 55.753 54.840 0.036 0.000 0.805 233 L CB -0.758 41.319 42.059 0.031 0.000 0.963 233 L HN 0.713 nan 8.230 nan 0.000 0.459 234 Q N -1.382 118.452 119.800 0.056 0.000 2.378 234 Q HA -0.035 4.305 4.340 -0.001 0.000 0.229 234 Q C 2.027 178.086 176.000 0.097 0.000 0.882 234 Q CA 0.321 56.163 55.803 0.065 0.000 0.936 234 Q CB 0.184 28.956 28.738 0.057 0.000 1.092 234 Q HN 0.679 nan 8.270 nan 0.000 0.535 235 H N 0.317 119.402 119.070 0.025 0.000 2.389 235 H HA -0.047 4.509 4.556 -0.001 0.000 0.299 235 H C 1.492 176.830 175.328 0.018 0.000 1.081 235 H CA 1.671 57.730 56.048 0.020 0.000 1.345 235 H CB -0.021 29.754 29.762 0.022 0.000 1.393 235 H HN 0.160 nan 8.280 nan 0.000 0.520 236 I N 0.342 120.696 120.570 -0.359 0.000 2.361 236 I HA -0.236 3.934 4.170 -0.001 0.000 0.251 236 I C 2.390 178.385 176.117 -0.204 0.000 1.133 236 I CA 1.390 62.443 61.300 -0.412 0.000 1.413 236 I CB -0.360 37.520 38.000 -0.200 0.000 1.073 236 I HN 0.219 nan 8.210 nan 0.000 0.424 237 S N -0.030 115.614 115.700 -0.093 0.000 2.419 237 S HA -0.165 4.304 4.470 -0.001 0.000 0.233 237 S C 0.322 174.921 174.600 -0.001 0.000 1.016 237 S CA 0.975 59.157 58.200 -0.030 0.000 0.974 237 S CB -0.500 62.697 63.200 -0.005 0.000 0.786 237 S HN 0.505 nan 8.310 nan 0.000 0.492 238 D N 0.420 120.825 120.400 0.010 0.000 2.697 238 D HA -0.110 4.529 4.640 -0.001 0.000 0.238 238 D C -1.703 174.643 176.300 0.078 0.000 1.152 238 D CA 0.780 54.800 54.000 0.034 0.000 0.666 238 D CB -1.498 39.316 40.800 0.023 0.000 1.037 238 D HN 0.358 nan 8.370 nan 0.000 0.423 239 P HA -0.060 nan 4.420 nan 0.000 0.215 239 P C 0.434 177.892 177.300 0.263 0.000 1.157 239 P CA 1.250 64.426 63.100 0.127 0.000 0.859 239 P CB 0.070 31.823 31.700 0.089 0.000 0.786 240 W N -0.185 121.140 121.300 0.042 0.000 2.900 240 W HA 0.623 5.283 4.660 -0.000 0.000 0.336 240 W C -1.684 174.945 176.519 0.184 0.000 1.064 240 W CA -1.336 56.060 57.345 0.085 0.000 1.237 240 W CB -0.358 29.145 29.460 0.071 0.000 1.391 240 W HN -0.132 nan 8.180 nan 0.000 0.468 241 H N 1.949 121.034 119.070 0.025 0.000 2.907 241 H HA 0.375 4.930 4.556 -0.001 0.000 0.361 241 H C 0.859 176.093 175.328 -0.157 0.000 1.194 241 H CA -0.581 55.396 56.048 -0.118 0.000 1.152 241 H CB 1.720 31.461 29.762 -0.035 0.000 1.867 241 H HN 0.357 nan 8.280 nan 0.000 0.561 242 N N -0.303 118.118 118.700 -0.464 0.000 2.142 242 N HA -0.028 4.712 4.740 -0.001 0.000 0.186 242 N C 0.063 175.446 175.510 -0.212 0.000 1.023 242 N CA 1.375 54.182 53.050 -0.404 0.000 0.852 242 N CB 0.051 38.225 38.487 -0.521 0.000 0.998 242 N HN 0.642 nan 8.380 nan 0.000 0.424 243 T N -1.196 113.267 114.554 -0.152 0.000 0.541 243 T HA -0.181 4.168 4.350 -0.001 0.000 0.774 243 T C -0.798 173.843 174.700 -0.099 0.000 0.992 243 T CA -0.064 61.985 62.100 -0.085 0.000 4.077 243 T CB -1.176 67.654 68.868 -0.063 0.000 2.303 243 T HN 0.136 nan 8.240 nan 0.000 0.398 244 I N 2.193 122.722 120.570 -0.068 0.000 2.638 244 I HA 0.289 4.458 4.170 -0.001 0.000 0.286 244 I C 2.149 178.229 176.117 -0.062 0.000 1.088 244 I CA 0.119 61.380 61.300 -0.065 0.000 1.397 244 I CB 1.044 39.015 38.000 -0.047 0.000 1.414 244 I HN 0.638 nan 8.210 nan 0.000 0.566 245 V N 3.975 123.852 119.914 -0.062 0.000 2.277 245 V HA -0.267 3.852 4.120 -0.001 0.000 0.253 245 V C 0.999 177.066 176.094 -0.044 0.000 1.067 245 V CA 2.057 64.322 62.300 -0.058 0.000 1.047 245 V CB -0.339 31.454 31.823 -0.050 0.000 0.649 245 V HN 0.957 nan 8.190 nan 0.000 0.447 246 Q N 0.000 119.779 119.800 -0.035 0.000 2.315 246 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 246 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 246 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 246 Q HN 0.000 nan 8.270 nan 0.000 0.481