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 2j0g_1_A DATA FIRST_RESID 76 DATA SEQUENCE GPRTcKDLLD RGHFLSGWHT IYLPDCRPLT VLcDMDTDGG GWTVFQRRVD DATA SEQUENCE GSVDFYRDWA TYKQGFGSRL GEFWLGNDNI HALTAQGTSE LRTDLVDFED DATA SEQUENCE NYQFAKYRSF KVADEAEKYN LVLGAFVEGS AGDSLTFHNN QSFSTKDQDN DATA SEQUENCE DLNTGNcAVM FQGAWWYKNc HTSNLNGRYL RGTHGSFANG INWKSGKGYN DATA SEQUENCE YSYKVSEMKV RP 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 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 76 G C 0.000 174.865 174.900 -0.059 0.000 0.946 76 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 77 P HA 0.544 nan 4.420 nan 0.000 0.290 77 P C -0.087 177.281 177.300 0.113 0.000 1.275 77 P CA -0.793 62.335 63.100 0.047 0.000 0.841 77 P CB 1.828 33.530 31.700 0.004 0.000 1.042 78 R N 0.062 120.588 120.500 0.043 0.000 2.404 78 R HA 0.217 4.557 4.340 -0.001 0.000 0.237 78 R C 0.469 176.769 176.300 -0.000 0.000 0.907 78 R CA 0.277 56.407 56.100 0.050 0.000 1.063 78 R CB -0.085 30.235 30.300 0.033 0.000 1.134 78 R HN 0.687 nan 8.270 nan 0.000 0.529 79 T N -4.607 109.925 114.554 -0.036 0.000 2.821 79 T HA 0.187 4.536 4.350 -0.001 0.000 0.306 79 T C 0.964 175.602 174.700 -0.104 0.000 1.313 79 T CA -0.756 61.307 62.100 -0.063 0.000 1.012 79 T CB 1.517 70.340 68.868 -0.075 0.000 1.298 79 T HN -0.045 nan 8.240 nan 0.000 0.502 80 c N 0.655 119.188 118.600 -0.112 0.000 2.422 80 c HA 0.003 4.572 4.570 -0.001 0.000 0.279 80 c C 2.713 176.694 174.090 -0.182 0.000 1.305 80 c CA 1.153 57.388 56.329 -0.157 0.000 1.757 80 c CB -1.216 41.226 42.510 -0.113 0.000 1.962 80 c HN 1.081 nan 8.230 nan 0.000 0.499 81 K N 1.722 122.017 120.400 -0.175 0.000 2.044 81 K HA -0.157 4.163 4.320 -0.001 0.000 0.210 81 K C 1.471 177.978 176.600 -0.155 0.000 1.049 81 K CA 1.981 58.157 56.287 -0.185 0.000 0.927 81 K CB -0.562 31.825 32.500 -0.188 0.000 0.713 81 K HN 0.413 nan 8.250 nan 0.000 0.443 82 D N 0.221 120.542 120.400 -0.132 0.000 2.104 82 D HA -0.167 4.473 4.640 -0.001 0.000 0.194 82 D C 2.021 178.242 176.300 -0.132 0.000 0.994 82 D CA 1.316 55.250 54.000 -0.110 0.000 0.830 82 D CB -0.264 40.487 40.800 -0.082 0.000 0.959 82 D HN 0.200 nan 8.370 nan 0.000 0.452 83 L N 0.244 121.352 121.223 -0.192 0.000 2.042 83 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 83 L C 2.446 179.197 176.870 -0.199 0.000 1.076 83 L CA 0.552 55.229 54.840 -0.272 0.000 0.749 83 L CB -0.329 41.404 42.059 -0.543 0.000 0.893 83 L HN 0.083 nan 8.230 nan 0.000 0.432 84 L N -0.409 120.675 121.223 -0.232 0.000 2.046 84 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 84 L C 2.116 178.828 176.870 -0.262 0.000 1.077 84 L CA 1.895 56.577 54.840 -0.264 0.000 0.747 84 L CB -0.773 41.174 42.059 -0.188 0.000 0.896 84 L HN 0.248 nan 8.230 nan 0.000 0.432 85 D N -0.409 119.892 120.400 -0.164 0.000 2.149 85 D HA -0.199 4.441 4.640 -0.001 0.000 0.198 85 D C 1.909 178.142 176.300 -0.111 0.000 0.990 85 D CA 1.307 55.237 54.000 -0.115 0.000 0.839 85 D CB 0.066 40.815 40.800 -0.084 0.000 0.948 85 D HN 0.430 nan 8.370 nan 0.000 0.460 86 R N -0.515 119.927 120.500 -0.097 0.000 2.313 86 R HA 0.149 4.489 4.340 -0.001 0.000 0.199 86 R C 1.211 177.424 176.300 -0.145 0.000 0.958 86 R CA 0.476 56.541 56.100 -0.059 0.000 1.047 86 R CB 0.508 30.822 30.300 0.024 0.000 0.955 86 R HN 0.130 nan 8.270 nan 0.000 0.481 87 G N 0.679 109.267 108.800 -0.353 0.000 2.135 87 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.183 87 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.183 87 G C -0.772 173.634 174.900 -0.822 0.000 1.004 87 G CA -0.603 44.080 45.100 -0.696 0.000 0.677 87 G HN 0.421 nan 8.290 nan 0.000 0.512 88 H N -0.108 118.609 119.070 -0.589 0.000 2.969 88 H HA 0.515 5.070 4.556 -0.001 0.000 0.269 88 H C 0.763 175.853 175.328 -0.396 0.000 1.223 88 H CA -0.500 55.339 56.048 -0.349 0.000 1.400 88 H CB 0.099 29.685 29.762 -0.294 0.000 1.500 88 H HN 0.200 nan 8.280 nan 0.000 0.486 89 F N 1.239 121.227 119.950 0.063 0.000 2.789 89 F HA 0.090 4.616 4.527 -0.001 0.000 0.300 89 F C 0.146 175.981 175.800 0.059 0.000 1.132 89 F CA -0.070 57.955 58.000 0.040 0.000 1.404 89 F CB 0.346 39.353 39.000 0.013 0.000 1.114 89 F HN 0.338 nan 8.300 nan 0.000 0.584 90 L N 0.308 121.671 121.223 0.235 0.000 2.264 90 L HA 0.309 4.648 4.340 -0.001 0.000 0.289 90 L C 0.539 177.520 176.870 0.185 0.000 1.044 90 L CA -0.677 54.276 54.840 0.188 0.000 0.807 90 L CB 0.812 42.977 42.059 0.176 0.000 1.192 90 L HN -0.171 nan 8.230 nan 0.000 0.425 91 S N 2.002 117.778 115.700 0.126 0.000 2.558 91 S HA 0.564 5.033 4.470 -0.001 0.000 0.291 91 S C 0.512 175.166 174.600 0.090 0.000 1.306 91 S CA 0.458 58.714 58.200 0.092 0.000 1.056 91 S CB 0.436 63.661 63.200 0.041 0.000 0.836 91 S HN 1.002 nan 8.310 nan 0.000 0.504 92 G N 1.127 109.954 108.800 0.045 0.000 2.327 92 G HA2 0.293 4.253 3.960 -0.001 0.000 0.291 92 G HA3 0.293 4.253 3.960 -0.001 0.000 0.291 92 G C -2.233 172.566 174.900 -0.168 0.000 1.290 92 G CA -1.147 43.922 45.100 -0.052 0.000 0.857 92 G HN 0.587 nan 8.290 nan 0.000 0.520 93 W N 1.344 122.539 121.300 -0.176 0.000 2.357 93 W HA 0.652 5.311 4.660 -0.001 0.000 0.317 93 W C 0.123 176.453 176.519 -0.316 0.000 1.101 93 W CA 0.001 57.242 57.345 -0.173 0.000 1.380 93 W CB 0.693 30.052 29.460 -0.168 0.000 1.266 93 W HN 0.487 nan 8.180 nan 0.000 0.419 94 H N 0.047 119.160 119.070 0.072 0.000 2.621 94 H HA 0.424 4.979 4.556 -0.001 0.000 0.360 94 H C 0.279 175.600 175.328 -0.011 0.000 1.163 94 H CA -0.979 55.066 56.048 -0.006 0.000 1.194 94 H CB 1.574 31.263 29.762 -0.122 0.000 1.649 94 H HN 0.160 nan 8.280 nan 0.000 0.532 95 T N 1.747 116.346 114.554 0.075 0.000 2.856 95 T HA 0.562 4.912 4.350 -0.001 0.000 0.292 95 T C 0.154 174.803 174.700 -0.085 0.000 0.980 95 T CA -0.627 61.452 62.100 -0.035 0.000 1.091 95 T CB -0.173 68.641 68.868 -0.090 0.000 0.936 95 T HN 0.576 nan 8.240 nan 0.000 0.503 96 I N 0.728 121.193 120.570 -0.175 0.000 3.436 96 I HA 0.714 4.883 4.170 -0.001 0.000 0.300 96 I C -1.594 174.271 176.117 -0.418 0.000 1.131 96 I CA -1.949 59.263 61.300 -0.147 0.000 1.001 96 I CB 1.801 39.765 38.000 -0.060 0.000 1.305 96 I HN 0.521 nan 8.210 nan 0.000 0.494 97 Y N 1.987 122.274 120.300 -0.022 0.000 2.338 97 Y HA 0.572 5.122 4.550 -0.001 0.000 0.328 97 Y C -0.316 175.570 175.900 -0.022 0.000 0.965 97 Y CA -0.590 57.499 58.100 -0.019 0.000 1.208 97 Y CB 1.520 39.968 38.460 -0.020 0.000 1.132 97 Y HN 0.317 nan 8.280 nan 0.000 0.469 98 L N 5.734 126.988 121.223 0.053 0.000 2.467 98 L HA 0.144 4.484 4.340 -0.001 0.000 0.270 98 L C -1.133 175.767 176.870 0.049 0.000 1.205 98 L CA -1.478 53.379 54.840 0.028 0.000 0.828 98 L CB 0.586 42.643 42.059 -0.003 0.000 1.101 98 L HN 0.427 nan 8.230 nan 0.000 0.479 99 P HA -0.158 nan 4.420 nan 0.000 0.228 99 P C 0.556 177.865 177.300 0.015 0.000 1.151 99 P CA 1.075 64.182 63.100 0.012 0.000 0.770 99 P CB 0.049 31.742 31.700 -0.013 0.000 0.786 100 D N -1.591 118.819 120.400 0.018 0.000 2.271 100 D HA -0.065 4.574 4.640 -0.001 0.000 0.206 100 D C 0.883 177.209 176.300 0.043 0.000 0.967 100 D CA 0.401 54.416 54.000 0.024 0.000 0.867 100 D CB -0.385 40.428 40.800 0.022 0.000 0.960 100 D HN 0.117 nan 8.370 nan 0.000 0.509 101 C N -0.479 118.861 119.300 0.066 0.000 5.993 101 C HA -0.112 4.347 4.460 -0.001 0.000 0.204 101 C C 0.560 175.633 174.990 0.138 0.000 1.091 101 C CA -0.327 58.764 59.018 0.121 0.000 1.003 101 C CB -2.227 25.568 27.740 0.091 0.000 2.199 101 C HN 0.540 nan 8.230 nan 0.000 0.676 102 R N 2.378 122.917 120.500 0.064 0.000 2.484 102 R HA 0.265 4.604 4.340 -0.001 0.000 0.293 102 R C -2.109 174.160 176.300 -0.051 0.000 1.023 102 R CA -0.116 55.997 56.100 0.022 0.000 1.037 102 R CB 0.648 30.951 30.300 0.005 0.000 0.951 102 R HN 0.366 nan 8.270 nan 0.000 0.418 103 P HA 0.089 nan 4.420 nan 0.000 0.279 103 P C -1.072 176.072 177.300 -0.261 0.000 1.239 103 P CA -0.102 62.733 63.100 -0.441 0.000 0.789 103 P CB 0.992 32.404 31.700 -0.480 0.000 0.933 104 L N 2.473 123.539 121.223 -0.263 0.000 2.439 104 L HA 0.268 4.608 4.340 -0.001 0.000 0.270 104 L C -0.383 176.435 176.870 -0.087 0.000 0.972 104 L CA -0.433 54.330 54.840 -0.129 0.000 0.836 104 L CB 2.198 44.210 42.059 -0.077 0.000 1.255 104 L HN 0.284 nan 8.230 nan 0.000 0.404 105 T N 4.146 118.677 114.554 -0.037 0.000 2.738 105 T HA 0.332 4.681 4.350 -0.001 0.000 0.293 105 T C 0.068 174.909 174.700 0.235 0.000 0.913 105 T CA -0.166 61.969 62.100 0.058 0.000 1.103 105 T CB 0.545 69.414 68.868 0.002 0.000 0.880 105 T HN 0.430 nan 8.240 nan 0.000 0.526 106 V N 2.513 122.563 119.914 0.226 0.000 3.046 106 V HA 0.787 4.906 4.120 -0.001 0.000 0.316 106 V C -0.530 175.403 176.094 -0.269 0.000 1.104 106 V CA -1.484 60.876 62.300 0.101 0.000 1.006 106 V CB 1.767 33.589 31.823 -0.003 0.000 1.058 106 V HN 0.562 nan 8.190 nan 0.000 0.440 107 L N 2.781 123.436 121.223 -0.947 0.000 2.265 107 L HA 0.635 4.974 4.340 -0.001 0.000 0.288 107 L C -0.275 176.347 176.870 -0.414 0.000 1.058 107 L CA 0.177 54.321 54.840 -1.159 0.000 0.809 107 L CB 0.280 41.472 42.059 -1.445 0.000 1.179 107 L HN 0.931 nan 8.230 nan 0.000 0.429 108 c N 4.162 122.627 118.600 -0.224 0.000 2.264 108 c HA 0.358 4.927 4.570 -0.001 0.000 0.324 108 c C -0.100 173.966 174.090 -0.040 0.000 1.267 108 c CA -0.844 55.438 56.329 -0.078 0.000 1.618 108 c CB 0.419 42.899 42.510 -0.050 0.000 2.278 108 c HN 0.762 nan 8.230 nan 0.000 0.499 109 D N 3.933 124.340 120.400 0.011 0.000 2.393 109 D HA 0.190 4.830 4.640 -0.001 0.000 0.232 109 D C 0.729 177.096 176.300 0.113 0.000 1.192 109 D CA -0.247 53.781 54.000 0.046 0.000 0.882 109 D CB 0.621 41.438 40.800 0.028 0.000 1.038 109 D HN 0.340 nan 8.370 nan 0.000 0.499 110 M N 2.504 122.149 119.600 0.075 0.000 2.495 110 M HA 0.090 4.570 4.480 -0.001 0.000 0.237 110 M C 0.925 177.287 176.300 0.104 0.000 1.131 110 M CA 0.301 55.649 55.300 0.080 0.000 1.032 110 M CB -0.279 32.365 32.600 0.073 0.000 1.513 110 M HN 0.398 nan 8.290 nan 0.000 0.488 111 D N 0.074 120.528 120.400 0.090 0.000 2.490 111 D HA 0.009 4.649 4.640 -0.001 0.000 0.244 111 D C 0.016 176.347 176.300 0.051 0.000 0.979 111 D CA 0.646 54.684 54.000 0.063 0.000 0.924 111 D CB 0.622 41.442 40.800 0.033 0.000 1.075 111 D HN 0.061 nan 8.370 nan 0.000 0.488 112 T N 1.133 115.710 114.554 0.039 0.000 2.870 112 T HA 0.082 4.432 4.350 -0.001 0.000 0.300 112 T C -0.292 174.458 174.700 0.083 0.000 0.989 112 T CA 0.257 62.334 62.100 -0.038 0.000 1.139 112 T CB 0.815 69.552 68.868 -0.219 0.000 0.920 112 T HN 0.232 nan 8.240 nan 0.000 0.537 113 D N 1.849 122.246 120.400 -0.006 0.000 2.697 113 D HA -0.206 4.434 4.640 -0.001 0.000 0.235 113 D C 1.223 177.629 176.300 0.177 0.000 1.167 113 D CA 1.980 56.005 54.000 0.043 0.000 0.656 113 D CB -1.300 39.497 40.800 -0.005 0.000 1.025 113 D HN 1.097 nan 8.370 nan 0.000 0.419 114 G N -1.109 107.749 108.800 0.097 0.000 2.268 114 G HA2 0.070 4.030 3.960 -0.001 0.000 0.240 114 G HA3 0.070 4.030 3.960 -0.001 0.000 0.240 114 G C 1.402 176.340 174.900 0.064 0.000 1.010 114 G CA 0.749 45.886 45.100 0.062 0.000 0.618 114 G HN 1.917 nan 8.290 nan 0.000 0.516 115 G N -1.171 107.727 108.800 0.164 0.000 2.814 115 G HA2 0.481 4.440 3.960 -0.001 0.000 0.677 115 G HA3 0.481 4.440 3.960 -0.001 0.000 0.677 115 G C 1.408 176.246 174.900 -0.104 0.000 1.429 115 G CA 1.105 46.288 45.100 0.138 0.000 0.868 115 G HN 2.624 nan 8.290 nan 0.000 0.553 116 G N -1.922 106.825 108.800 -0.089 0.000 2.135 116 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.183 116 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.183 116 G C 0.149 174.867 174.900 -0.303 0.000 1.004 116 G CA 0.635 45.593 45.100 -0.236 0.000 0.677 116 G HN 1.522 nan 8.290 nan 0.000 0.512 117 W N 0.822 122.071 121.300 -0.084 0.000 2.417 117 W HA 0.627 5.287 4.660 -0.001 0.000 0.317 117 W C 0.554 177.019 176.519 -0.091 0.000 1.121 117 W CA -0.492 56.804 57.345 -0.081 0.000 1.208 117 W CB 1.283 30.685 29.460 -0.097 0.000 1.253 117 W HN 0.053 nan 8.180 nan 0.000 0.533 118 T N 2.816 117.470 114.554 0.168 0.000 2.771 118 T HA 0.353 4.702 4.350 -0.001 0.000 0.291 118 T C -0.293 174.458 174.700 0.085 0.000 0.954 118 T CA -0.598 61.550 62.100 0.080 0.000 1.045 118 T CB 0.688 69.597 68.868 0.067 0.000 0.917 118 T HN 0.094 nan 8.240 nan 0.000 0.484 119 V N 5.555 125.467 119.914 -0.004 0.000 2.406 119 V HA 0.262 4.382 4.120 -0.001 0.000 0.272 119 V C 0.532 176.644 176.094 0.030 0.000 1.043 119 V CA -0.418 61.835 62.300 -0.078 0.000 0.915 119 V CB 0.261 32.028 31.823 -0.094 0.000 0.988 119 V HN 0.971 nan 8.190 nan 0.000 0.466 120 F N 1.544 121.442 119.950 -0.088 0.000 2.704 120 F HA 0.482 5.009 4.527 -0.001 0.000 0.304 120 F C 0.506 176.084 175.800 -0.370 0.000 1.094 120 F CA -0.114 57.782 58.000 -0.173 0.000 1.275 120 F CB 0.348 39.173 39.000 -0.291 0.000 1.073 120 F HN 0.422 nan 8.300 nan 0.000 0.586 121 Q N 1.941 121.356 119.800 -0.641 0.000 2.268 121 Q HA 0.417 4.756 4.340 -0.001 0.000 0.266 121 Q C -1.676 173.979 176.000 -0.575 0.000 1.006 121 Q CA -0.489 55.040 55.803 -0.457 0.000 0.824 121 Q CB 2.782 31.468 28.738 -0.086 0.000 1.306 121 Q HN 0.556 nan 8.270 nan 0.000 0.424 122 R N 2.928 123.024 120.500 -0.673 0.000 2.538 122 R HA 0.530 4.869 4.340 -0.001 0.000 0.292 122 R C -1.281 174.917 176.300 -0.170 0.000 1.008 122 R CA -0.502 55.346 56.100 -0.419 0.000 0.896 122 R CB 1.109 31.157 30.300 -0.419 0.000 1.187 122 R HN 0.448 nan 8.270 nan 0.000 0.440 123 R N 3.367 123.800 120.500 -0.111 0.000 2.670 123 R HA 0.488 4.828 4.340 -0.001 0.000 0.289 123 R C -0.489 175.838 176.300 0.045 0.000 0.965 123 R CA -0.762 55.320 56.100 -0.029 0.000 0.899 123 R CB 2.094 32.372 30.300 -0.037 0.000 1.173 123 R HN 0.523 nan 8.270 nan 0.000 0.456 124 V N 0.597 120.543 119.914 0.053 0.000 3.188 124 V HA -0.035 4.084 4.120 -0.001 0.000 0.258 124 V C -0.044 176.035 176.094 -0.024 0.000 1.702 124 V CA 0.880 63.200 62.300 0.034 0.000 1.020 124 V CB 0.672 32.505 31.823 0.017 0.000 0.884 124 V HN 0.854 nan 8.190 nan 0.000 0.399 125 D N -1.269 118.940 120.400 -0.317 0.000 2.411 125 D HA 0.192 4.831 4.640 -0.001 0.000 0.374 125 D C 1.347 177.123 176.300 -0.874 0.000 1.187 125 D CA 0.915 54.670 54.000 -0.408 0.000 0.928 125 D CB 0.224 40.937 40.800 -0.145 0.000 1.402 125 D HN 0.607 nan 8.370 nan 0.000 0.478 126 G N 0.792 108.809 108.800 -1.305 0.000 2.143 126 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.248 126 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.248 126 G C 1.159 175.928 174.900 -0.218 0.000 0.991 126 G CA 1.129 45.701 45.100 -0.880 0.000 0.689 126 G HN 0.945 nan 8.290 nan 0.000 0.522 127 S N -1.796 113.823 115.700 -0.134 0.000 2.453 127 S HA 0.351 4.821 4.470 -0.001 0.000 0.231 127 S C 0.920 175.568 174.600 0.079 0.000 1.005 127 S CA 1.069 59.265 58.200 -0.006 0.000 0.949 127 S CB 0.472 63.677 63.200 0.009 0.000 0.774 127 S HN 0.937 nan 8.310 nan 0.000 0.510 128 V N 2.583 122.598 119.914 0.168 0.000 2.459 128 V HA 0.391 4.510 4.120 -0.001 0.000 0.295 128 V C -0.564 175.730 176.094 0.333 0.000 1.029 128 V CA -0.999 61.444 62.300 0.238 0.000 0.874 128 V CB 1.615 33.617 31.823 0.299 0.000 0.985 128 V HN 0.254 nan 8.190 nan 0.000 0.438 129 D N 2.595 123.111 120.400 0.193 0.000 2.371 129 D HA 0.167 4.806 4.640 -0.001 0.000 0.256 129 D C 0.069 176.464 176.300 0.157 0.000 1.193 129 D CA 0.280 54.395 54.000 0.191 0.000 0.881 129 D CB 0.758 41.603 40.800 0.075 0.000 1.143 129 D HN 0.386 nan 8.370 nan 0.000 0.473 130 F N 2.569 122.652 119.950 0.221 0.000 2.678 130 F HA 0.118 4.644 4.527 -0.001 0.000 0.305 130 F C 0.380 176.365 175.800 0.309 0.000 1.090 130 F CA -0.479 57.712 58.000 0.319 0.000 1.272 130 F CB 0.063 39.314 39.000 0.419 0.000 1.060 130 F HN 0.385 nan 8.300 nan 0.000 0.576 131 Y N 3.349 123.783 120.300 0.224 0.000 2.623 131 Y HA 0.353 4.902 4.550 -0.001 0.000 0.341 131 Y C 0.125 176.066 175.900 0.069 0.000 1.292 131 Y CA -0.860 57.337 58.100 0.161 0.000 1.840 131 Y CB -0.726 37.803 38.460 0.115 0.000 1.865 131 Y HN -0.183 nan 8.280 nan 0.000 0.440 132 R N 1.749 122.238 120.500 -0.018 0.000 2.902 132 R HA 0.287 4.626 4.340 -0.001 0.000 0.258 132 R C -0.353 175.930 176.300 -0.028 0.000 1.071 132 R CA -0.863 55.125 56.100 -0.187 0.000 1.024 132 R CB 0.722 30.666 30.300 -0.593 0.000 1.184 132 R HN 0.579 nan 8.270 nan 0.000 0.492 133 D N -0.847 119.524 120.400 -0.048 0.000 2.423 133 D HA -0.032 4.608 4.640 -0.001 0.000 0.255 133 D C 1.044 177.486 176.300 0.238 0.000 1.174 133 D CA -0.572 53.476 54.000 0.081 0.000 1.008 133 D CB 0.571 41.396 40.800 0.042 0.000 1.101 133 D HN 0.482 nan 8.370 nan 0.000 0.516 134 W N 0.589 121.953 121.300 0.106 0.000 2.302 134 W HA -0.318 4.342 4.660 -0.001 0.000 0.320 134 W C 1.882 178.500 176.519 0.164 0.000 1.241 134 W CA 2.568 60.014 57.345 0.168 0.000 1.264 134 W CB -0.461 29.083 29.460 0.140 0.000 1.154 134 W HN 0.560 nan 8.180 nan 0.000 0.483 135 A N 0.119 123.100 122.820 0.269 0.000 1.940 135 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 135 A C 1.899 179.511 177.584 0.047 0.000 1.176 135 A CA 2.598 54.724 52.037 0.147 0.000 0.631 135 A CB -1.184 17.899 19.000 0.139 0.000 0.814 135 A HN 0.352 nan 8.150 nan 0.000 0.446 136 T N -1.827 112.739 114.554 0.019 0.000 2.770 136 T HA -0.079 4.270 4.350 -0.001 0.000 0.263 136 T C 1.716 176.416 174.700 -0.000 0.000 1.039 136 T CA 1.445 63.511 62.100 -0.056 0.000 1.142 136 T CB -0.418 68.298 68.868 -0.254 0.000 0.868 136 T HN 0.522 nan 8.240 nan 0.000 0.435 137 Y N 1.608 121.889 120.300 -0.032 0.000 2.352 137 Y HA -0.024 4.525 4.550 -0.001 0.000 0.292 137 Y C 2.497 178.291 175.900 -0.178 0.000 1.136 137 Y CA 0.988 59.056 58.100 -0.053 0.000 1.227 137 Y CB -0.070 38.249 38.460 -0.234 0.000 0.991 137 Y HN 0.105 nan 8.280 nan 0.000 0.545 138 K N 0.711 121.009 120.400 -0.170 0.000 2.025 138 K HA -0.236 4.083 4.320 -0.001 0.000 0.207 138 K C 1.980 178.535 176.600 -0.075 0.000 1.049 138 K CA 1.889 58.030 56.287 -0.244 0.000 0.933 138 K CB -0.128 32.288 32.500 -0.140 0.000 0.714 138 K HN 0.492 nan 8.250 nan 0.000 0.438 139 Q N -0.481 119.324 119.800 0.009 0.000 2.402 139 Q HA 0.162 4.502 4.340 -0.001 0.000 0.206 139 Q C 0.302 176.334 176.000 0.054 0.000 0.919 139 Q CA 0.501 56.324 55.803 0.033 0.000 0.923 139 Q CB 0.601 29.362 28.738 0.039 0.000 1.048 139 Q HN 0.317 nan 8.270 nan 0.000 0.515 140 G N 1.072 109.948 108.800 0.126 0.000 2.619 140 G HA2 0.073 4.032 3.960 -0.001 0.000 0.686 140 G HA3 0.073 4.032 3.960 -0.001 0.000 0.686 140 G C -0.731 174.281 174.900 0.187 0.000 1.256 140 G CA -0.486 44.693 45.100 0.131 0.000 0.826 140 G HN 0.631 nan 8.290 nan 0.000 0.619 141 F N -1.621 118.322 119.950 -0.013 0.000 2.770 141 F HA 0.868 5.395 4.527 -0.000 0.000 0.313 141 F C 0.599 176.376 175.800 -0.039 0.000 1.154 141 F CA 0.192 58.137 58.000 -0.091 0.000 0.923 141 F CB 0.994 39.861 39.000 -0.222 0.000 1.301 141 F HN 2.545 nan 8.300 nan 0.000 0.449 142 G N 0.776 109.664 108.800 0.146 0.000 2.384 142 G HA2 0.426 4.386 3.960 -0.001 0.000 0.204 142 G HA3 0.426 4.386 3.960 -0.001 0.000 0.204 142 G C -1.325 173.608 174.900 0.056 0.000 1.237 142 G CA -0.371 44.797 45.100 0.113 0.000 1.060 142 G HN 1.965 nan 8.290 nan 0.000 0.514 143 S N -1.236 114.515 115.700 0.085 0.000 2.571 143 S HA 0.622 5.092 4.470 -0.001 0.000 0.284 143 S C 1.133 175.677 174.600 -0.093 0.000 1.128 143 S CA 0.115 58.294 58.200 -0.036 0.000 0.970 143 S CB 1.765 64.966 63.200 0.003 0.000 1.039 143 S HN 0.807 nan 8.310 nan 0.000 0.485 144 R N 2.060 122.310 120.500 -0.416 0.000 2.200 144 R HA -0.033 4.306 4.340 -0.001 0.000 0.234 144 R C 1.023 177.272 176.300 -0.085 0.000 1.127 144 R CA 1.058 56.744 56.100 -0.690 0.000 0.989 144 R CB -0.308 29.122 30.300 -1.450 0.000 0.869 144 R HN 0.520 nan 8.270 nan 0.000 0.459 145 L N -1.097 120.094 121.223 -0.053 0.000 2.478 145 L HA 0.074 4.414 4.340 -0.001 0.000 0.223 145 L C 1.366 178.320 176.870 0.141 0.000 1.140 145 L CA 1.161 56.033 54.840 0.053 0.000 0.842 145 L CB -0.702 41.361 42.059 0.006 0.000 0.953 145 L HN 0.259 nan 8.230 nan 0.000 0.452 146 G N -1.529 107.395 108.800 0.206 0.000 3.400 146 G HA2 0.230 4.189 3.960 -0.001 0.000 0.167 146 G HA3 0.230 4.189 3.960 -0.001 0.000 0.167 146 G C -0.694 174.423 174.900 0.363 0.000 1.196 146 G CA -0.443 44.795 45.100 0.231 0.000 1.174 146 G HN 0.141 nan 8.290 nan 0.000 0.681 147 E N -0.066 120.321 120.200 0.312 0.000 2.319 147 E HA 0.570 4.920 4.350 -0.001 0.000 0.268 147 E C -1.057 175.842 176.600 0.498 0.000 1.050 147 E CA -0.213 56.403 56.400 0.360 0.000 0.878 147 E CB 1.499 31.432 29.700 0.387 0.000 1.066 147 E HN 0.486 nan 8.360 nan 0.000 0.406 148 F N -1.408 118.727 119.950 0.307 0.000 2.769 148 F HA 0.383 4.909 4.527 -0.001 0.000 0.313 148 F C -2.117 173.740 175.800 0.095 0.000 1.146 148 F CA -1.287 56.741 58.000 0.046 0.000 0.934 148 F CB 0.947 39.985 39.000 0.064 0.000 1.283 148 F HN 0.520 nan 8.300 nan 0.000 0.443 149 W N 5.980 127.008 121.300 -0.454 0.000 2.532 149 W HA 0.404 5.064 4.660 -0.000 0.000 0.321 149 W C -0.338 176.159 176.519 -0.037 0.000 1.037 149 W CA -0.939 56.229 57.345 -0.295 0.000 1.220 149 W CB 2.081 31.137 29.460 -0.673 0.000 1.361 149 W HN 0.896 nan 8.180 nan 0.000 0.468 150 L N 4.977 126.086 121.223 -0.191 0.000 2.353 150 L HA 0.058 4.398 4.340 -0.001 0.000 0.220 150 L C 0.914 177.689 176.870 -0.158 0.000 1.133 150 L CA 1.851 56.664 54.840 -0.045 0.000 0.798 150 L CB -0.474 41.593 42.059 0.013 0.000 0.922 150 L HN 0.746 nan 8.230 nan 0.000 0.445 151 G N -0.763 107.853 108.800 -0.306 0.000 2.911 151 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.686 151 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.686 151 G C -0.036 174.774 174.900 -0.150 0.000 1.136 151 G CA -0.231 44.855 45.100 -0.023 0.000 0.764 151 G HN 0.101 nan 8.290 nan 0.000 0.626 152 N N 0.556 119.142 118.700 -0.190 0.000 2.244 152 N HA -0.060 4.679 4.740 -0.001 0.000 0.183 152 N C 1.687 176.971 175.510 -0.376 0.000 1.016 152 N CA 1.411 54.112 53.050 -0.581 0.000 0.866 152 N CB -0.065 37.474 38.487 -1.582 0.000 0.980 152 N HN 0.635 nan 8.380 nan 0.000 0.430 153 D N 0.927 121.231 120.400 -0.160 0.000 2.097 153 D HA -0.081 4.558 4.640 -0.001 0.000 0.195 153 D C 1.484 177.832 176.300 0.081 0.000 0.989 153 D CA 0.823 54.893 54.000 0.116 0.000 0.827 153 D CB -0.330 40.544 40.800 0.123 0.000 0.966 153 D HN 0.216 nan 8.370 nan 0.000 0.456 154 N N 0.646 119.338 118.700 -0.013 0.000 2.120 154 N HA -0.077 4.663 4.740 -0.001 0.000 0.188 154 N C 2.102 177.575 175.510 -0.062 0.000 1.024 154 N CA 0.450 53.481 53.050 -0.032 0.000 0.852 154 N CB -0.214 38.244 38.487 -0.049 0.000 1.003 154 N HN 0.310 nan 8.380 nan 0.000 0.424 155 I N 0.395 120.883 120.570 -0.135 0.000 2.394 155 I HA -0.236 3.933 4.170 -0.001 0.000 0.251 155 I C 2.425 178.498 176.117 -0.072 0.000 1.136 155 I CA 0.940 62.119 61.300 -0.201 0.000 1.425 155 I CB -0.379 37.355 38.000 -0.444 0.000 1.079 155 I HN 0.303 nan 8.210 nan 0.000 0.425 156 H N 1.680 120.709 119.070 -0.070 0.000 2.307 156 H HA -0.100 4.455 4.556 -0.001 0.000 0.303 156 H C 2.300 177.622 175.328 -0.011 0.000 1.073 156 H CA 1.485 57.527 56.048 -0.009 0.000 1.338 156 H CB 0.217 30.042 29.762 0.106 0.000 1.389 156 H HN 0.270 nan 8.280 nan 0.000 0.503 157 A N 1.169 123.913 122.820 -0.126 0.000 1.958 157 A HA -0.204 4.116 4.320 -0.001 0.000 0.221 157 A C 2.400 179.889 177.584 -0.159 0.000 1.178 157 A CA 1.833 53.768 52.037 -0.169 0.000 0.642 157 A CB -0.772 18.204 19.000 -0.040 0.000 0.816 157 A HN 0.440 nan 8.150 nan 0.000 0.453 158 L N -0.751 120.409 121.223 -0.104 0.000 2.375 158 L HA 0.048 4.387 4.340 -0.001 0.000 0.215 158 L C 2.177 179.021 176.870 -0.042 0.000 1.108 158 L CA 2.174 56.983 54.840 -0.053 0.000 0.830 158 L CB -0.005 42.043 42.059 -0.017 0.000 0.959 158 L HN 0.554 nan 8.230 nan 0.000 0.457 159 T N -5.528 108.979 114.554 -0.078 0.000 3.040 159 T HA 0.349 4.699 4.350 -0.001 0.000 0.266 159 T C 1.608 176.250 174.700 -0.098 0.000 1.005 159 T CA 0.339 62.413 62.100 -0.043 0.000 0.906 159 T CB 0.132 68.983 68.868 -0.028 0.000 1.082 159 T HN 0.087 nan 8.240 nan 0.000 0.531 160 A N 1.661 124.367 122.820 -0.190 0.000 1.841 160 A HA 0.089 4.408 4.320 -0.001 0.000 0.214 160 A C 1.424 178.946 177.584 -0.103 0.000 1.195 160 A CA 0.674 52.595 52.037 -0.194 0.000 0.611 160 A CB -0.467 18.281 19.000 -0.421 0.000 0.835 160 A HN 0.554 nan 8.150 nan 0.000 0.443 161 Q N -0.573 119.168 119.800 -0.099 0.000 2.294 161 Q HA 0.445 4.784 4.340 -0.001 0.000 0.257 161 Q C 0.287 176.265 176.000 -0.037 0.000 0.955 161 Q CA 0.312 56.081 55.803 -0.056 0.000 0.936 161 Q CB 0.417 29.123 28.738 -0.052 0.000 1.188 161 Q HN 1.030 nan 8.270 nan 0.000 0.420 162 G N 1.944 110.729 108.800 -0.025 0.000 2.829 162 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.628 162 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.628 162 G C -0.630 174.265 174.900 -0.008 0.000 1.412 162 G CA -0.310 44.781 45.100 -0.016 0.000 0.864 162 G HN 0.581 nan 8.290 nan 0.000 0.544 163 T N 0.427 114.983 114.554 0.003 0.000 2.758 163 T HA 0.635 4.984 4.350 -0.001 0.000 0.285 163 T C 0.345 175.069 174.700 0.040 0.000 0.981 163 T CA 0.391 62.504 62.100 0.022 0.000 0.965 163 T CB 0.679 69.563 68.868 0.027 0.000 0.927 163 T HN 0.876 nan 8.240 nan 0.000 0.448 164 S N 3.658 119.405 115.700 0.077 0.000 2.578 164 S HA 0.392 4.862 4.470 -0.001 0.000 0.283 164 S C -0.278 174.438 174.600 0.194 0.000 1.195 164 S CA -0.875 57.398 58.200 0.121 0.000 1.050 164 S CB 0.876 64.177 63.200 0.169 0.000 1.012 164 S HN 0.833 nan 8.310 nan 0.000 0.511 165 E N 2.589 122.902 120.200 0.188 0.000 2.175 165 E HA 0.495 4.844 4.350 -0.001 0.000 0.278 165 E C -0.810 176.008 176.600 0.362 0.000 0.969 165 E CA -0.817 55.738 56.400 0.258 0.000 0.796 165 E CB 1.028 30.848 29.700 0.199 0.000 1.104 165 E HN 0.297 nan 8.360 nan 0.000 0.395 166 L N 3.086 124.510 121.223 0.335 0.000 2.466 166 L HA 0.411 4.751 4.340 -0.001 0.000 0.257 166 L C -0.239 176.754 176.870 0.204 0.000 1.189 166 L CA 0.188 55.145 54.840 0.196 0.000 0.813 166 L CB 0.674 42.769 42.059 0.061 0.000 1.118 166 L HN 0.846 nan 8.230 nan 0.000 0.471 167 R N 0.828 121.320 120.500 -0.014 0.000 2.647 167 R HA 0.386 4.726 4.340 -0.001 0.000 0.260 167 R C -1.895 174.224 176.300 -0.302 0.000 1.154 167 R CA -0.339 55.634 56.100 -0.211 0.000 1.029 167 R CB 1.094 31.000 30.300 -0.656 0.000 1.262 167 R HN 0.645 nan 8.270 nan 0.000 0.437 168 T N 3.613 118.049 114.554 -0.196 0.000 2.792 168 T HA 0.389 4.739 4.350 -0.001 0.000 0.280 168 T C -1.238 173.287 174.700 -0.290 0.000 0.990 168 T CA -0.657 61.294 62.100 -0.247 0.000 0.960 168 T CB 1.033 69.762 68.868 -0.231 0.000 0.939 168 T HN 0.458 nan 8.240 nan 0.000 0.439 169 D N 3.367 123.575 120.400 -0.320 0.000 2.256 169 D HA 0.495 5.134 4.640 -0.001 0.000 0.246 169 D C -0.530 175.565 176.300 -0.341 0.000 1.042 169 D CA -0.413 53.419 54.000 -0.281 0.000 0.841 169 D CB 2.302 42.944 40.800 -0.262 0.000 1.223 169 D HN 0.304 nan 8.370 nan 0.000 0.470 170 L N 1.268 122.260 121.223 -0.385 0.000 2.410 170 L HA 0.498 4.837 4.340 -0.001 0.000 0.270 170 L C -0.785 175.853 176.870 -0.385 0.000 0.983 170 L CA -1.046 53.451 54.840 -0.573 0.000 0.822 170 L CB 2.425 43.862 42.059 -1.035 0.000 1.285 170 L HN 0.022 nan 8.230 nan 0.000 0.409 171 V N 1.274 121.025 119.914 -0.272 0.000 2.483 171 V HA 0.274 4.393 4.120 -0.001 0.000 0.297 171 V C -0.554 175.598 176.094 0.096 0.000 1.027 171 V CA -0.785 61.386 62.300 -0.214 0.000 0.855 171 V CB 1.869 33.433 31.823 -0.433 0.000 0.995 171 V HN 0.829 nan 8.190 nan 0.000 0.424 172 D N 2.810 123.318 120.400 0.181 0.000 2.433 172 D HA 0.232 4.872 4.640 -0.001 0.000 0.255 172 D C 0.666 177.074 176.300 0.180 0.000 1.226 172 D CA -0.481 53.700 54.000 0.303 0.000 1.015 172 D CB 0.683 41.549 40.800 0.109 0.000 1.091 172 D HN 0.227 nan 8.370 nan 0.000 0.527 173 F N -0.763 119.319 119.950 0.220 0.000 2.502 173 F HA 0.068 4.595 4.527 -0.001 0.000 0.298 173 F C 1.659 177.511 175.800 0.087 0.000 1.111 173 F CA 0.608 58.683 58.000 0.126 0.000 1.445 173 F CB -0.250 38.811 39.000 0.102 0.000 1.081 173 F HN 0.396 nan 8.300 nan 0.000 0.558 174 E N -0.082 120.258 120.200 0.232 0.000 2.359 174 E HA -0.030 4.319 4.350 -0.001 0.000 0.187 174 E C -0.435 176.209 176.600 0.074 0.000 1.081 174 E CA 0.083 56.558 56.400 0.125 0.000 0.929 174 E CB -0.291 29.463 29.700 0.090 0.000 1.086 174 E HN 0.153 nan 8.360 nan 0.000 0.462 175 D N 1.160 121.578 120.400 0.031 0.000 2.751 175 D HA -0.185 4.454 4.640 -0.001 0.000 0.233 175 D C -0.932 175.380 176.300 0.020 0.000 1.149 175 D CA 0.881 54.861 54.000 -0.033 0.000 0.682 175 D CB -1.727 39.105 40.800 0.053 0.000 1.068 175 D HN 0.329 nan 8.370 nan 0.000 0.429 176 N N 0.199 118.906 118.700 0.012 0.000 2.420 176 N HA 0.227 4.966 4.740 -0.001 0.000 0.249 176 N C -0.289 175.247 175.510 0.043 0.000 1.033 176 N CA -0.275 52.828 53.050 0.089 0.000 0.944 176 N CB 0.456 38.974 38.487 0.052 0.000 1.113 176 N HN 0.122 nan 8.380 nan 0.000 0.502 177 Y N 1.466 121.770 120.300 0.006 0.000 2.346 177 Y HA 0.220 4.769 4.550 -0.001 0.000 0.330 177 Y C 0.848 176.748 175.900 -0.001 0.000 1.178 177 Y CA -0.003 58.090 58.100 -0.011 0.000 1.331 177 Y CB 0.725 39.173 38.460 -0.020 0.000 1.253 177 Y HN 0.321 nan 8.280 nan 0.000 0.529 178 Q N 2.621 122.467 119.800 0.075 0.000 2.534 178 Q HA 0.556 4.896 4.340 -0.001 0.000 0.290 178 Q C -1.696 174.306 176.000 0.004 0.000 0.991 178 Q CA -0.975 54.833 55.803 0.009 0.000 0.783 178 Q CB 3.076 31.749 28.738 -0.109 0.000 1.470 178 Q HN 0.617 nan 8.270 nan 0.000 0.406 179 F N -1.101 118.697 119.950 -0.253 0.000 2.713 179 F HA 0.933 5.459 4.527 -0.001 0.000 0.311 179 F C -1.985 173.655 175.800 -0.266 0.000 1.141 179 F CA -0.931 56.876 58.000 -0.321 0.000 0.939 179 F CB 0.919 39.756 39.000 -0.271 0.000 1.325 179 F HN 0.550 nan 8.300 nan 0.000 0.453 180 A N 1.986 124.660 122.820 -0.243 0.000 2.498 180 A HA 0.825 5.145 4.320 -0.001 0.000 0.298 180 A C -1.612 175.887 177.584 -0.142 0.000 1.075 180 A CA -0.903 51.023 52.037 -0.184 0.000 0.714 180 A CB 2.055 21.237 19.000 0.302 0.000 1.299 180 A HN 1.049 nan 8.150 nan 0.000 0.407 181 K N 1.246 121.327 120.400 -0.531 0.000 2.513 181 K HA 0.626 4.946 4.320 -0.001 0.000 0.251 181 K C -2.248 174.032 176.600 -0.534 0.000 0.939 181 K CA -0.417 55.699 56.287 -0.285 0.000 0.793 181 K CB 1.331 33.800 32.500 -0.053 0.000 1.241 181 K HN 0.664 nan 8.250 nan 0.000 0.431 182 Y N 2.511 122.831 120.300 0.033 0.000 2.409 182 Y HA 0.370 4.920 4.550 -0.001 0.000 0.343 182 Y C 1.268 177.236 175.900 0.114 0.000 0.973 182 Y CA -0.968 57.186 58.100 0.089 0.000 1.064 182 Y CB 1.919 40.488 38.460 0.182 0.000 1.207 182 Y HN 0.549 nan 8.280 nan 0.000 0.452 183 R N 1.112 121.749 120.500 0.227 0.000 2.113 183 R HA -0.142 4.198 4.340 -0.001 0.000 0.244 183 R C 0.106 176.518 176.300 0.186 0.000 1.142 183 R CA 1.777 57.977 56.100 0.166 0.000 0.953 183 R CB -0.215 30.166 30.300 0.135 0.000 0.860 183 R HN 0.678 nan 8.270 nan 0.000 0.438 184 S N -1.339 114.497 115.700 0.228 0.000 2.556 184 S HA 0.588 5.057 4.470 -0.001 0.000 0.271 184 S C -1.165 173.601 174.600 0.277 0.000 1.135 184 S CA -1.058 57.265 58.200 0.205 0.000 0.858 184 S CB 2.271 65.545 63.200 0.123 0.000 1.114 184 S HN 0.212 nan 8.310 nan 0.000 0.468 185 F N 1.014 120.999 119.950 0.057 0.000 2.651 185 F HA 0.730 5.256 4.527 -0.001 0.000 0.329 185 F C -1.257 174.538 175.800 -0.010 0.000 1.186 185 F CA -0.324 57.683 58.000 0.011 0.000 1.046 185 F CB 1.381 40.420 39.000 0.065 0.000 1.296 185 F HN 0.944 nan 8.300 nan 0.000 0.497 186 K N 5.883 125.846 120.400 -0.728 0.000 2.501 186 K HA 0.715 5.035 4.320 -0.001 0.000 0.252 186 K C -1.937 174.274 176.600 -0.648 0.000 0.934 186 K CA -0.914 55.041 56.287 -0.552 0.000 0.797 186 K CB 2.287 34.654 32.500 -0.222 0.000 1.270 186 K HN 0.626 nan 8.250 nan 0.000 0.431 187 V N 1.532 121.193 119.914 -0.422 0.000 2.495 187 V HA 0.866 4.985 4.120 -0.001 0.000 0.298 187 V C 0.022 176.174 176.094 0.097 0.000 1.031 187 V CA -0.440 61.763 62.300 -0.161 0.000 0.871 187 V CB 1.081 32.883 31.823 -0.035 0.000 0.988 187 V HN 0.941 nan 8.190 nan 0.000 0.432 188 A N 4.326 127.163 122.820 0.027 0.000 2.325 188 A HA 0.508 4.827 4.320 -0.001 0.000 0.260 188 A C 0.370 177.713 177.584 -0.401 0.000 1.133 188 A CA 0.378 52.376 52.037 -0.065 0.000 0.801 188 A CB -0.104 18.851 19.000 -0.074 0.000 1.092 188 A HN 1.252 nan 8.150 nan 0.000 0.504 189 D N -1.356 118.612 120.400 -0.720 0.000 2.451 189 D HA 0.091 4.731 4.640 -0.001 0.000 0.259 189 D C 0.803 176.657 176.300 -0.744 0.000 1.201 189 D CA -0.031 53.443 54.000 -0.876 0.000 1.028 189 D CB 0.161 40.569 40.800 -0.654 0.000 1.095 189 D HN 0.645 nan 8.370 nan 0.000 0.539 190 E N -0.566 119.136 120.200 -0.830 0.000 2.118 190 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 190 E C 1.988 178.417 176.600 -0.285 0.000 0.992 190 E CA 1.309 57.257 56.400 -0.753 0.000 0.804 190 E CB -0.294 29.241 29.700 -0.274 0.000 0.741 190 E HN 0.549 nan 8.360 nan 0.000 0.458 191 A N 1.113 123.813 122.820 -0.200 0.000 1.917 191 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 191 A C 1.617 179.144 177.584 -0.095 0.000 1.182 191 A CA 1.764 53.737 52.037 -0.106 0.000 0.633 191 A CB -0.380 18.572 19.000 -0.080 0.000 0.819 191 A HN 0.316 nan 8.150 nan 0.000 0.448 192 E N -1.347 118.774 120.200 -0.132 0.000 2.394 192 E HA 0.203 4.552 4.350 -0.001 0.000 0.191 192 E C -0.446 176.141 176.600 -0.023 0.000 1.044 192 E CA -0.265 56.093 56.400 -0.069 0.000 0.939 192 E CB 0.196 29.856 29.700 -0.066 0.000 1.089 192 E HN 0.386 nan 8.360 nan 0.000 0.456 193 K N -0.233 120.146 120.400 -0.034 0.000 3.117 193 K HA -0.235 4.084 4.320 -0.001 0.000 0.269 193 K C -1.004 175.781 176.600 0.308 0.000 1.098 193 K CA 0.300 56.700 56.287 0.189 0.000 0.785 193 K CB -2.461 30.179 32.500 0.233 0.000 1.242 193 K HN 0.392 nan 8.250 nan 0.000 0.491 194 Y N -1.910 118.505 120.300 0.191 0.000 3.152 194 Y HA -0.381 4.168 4.550 -0.001 0.000 0.212 194 Y C 0.973 177.030 175.900 0.262 0.000 1.198 194 Y CA 0.852 59.026 58.100 0.123 0.000 1.220 194 Y CB -1.825 36.638 38.460 0.005 0.000 1.326 194 Y HN 0.463 nan 8.280 nan 0.000 0.562 195 N N 0.826 119.679 118.700 0.255 0.000 2.353 195 N HA 0.081 4.820 4.740 -0.001 0.000 0.248 195 N C -0.144 175.380 175.510 0.025 0.000 1.240 195 N CA -0.189 52.982 53.050 0.202 0.000 0.862 195 N CB 0.491 39.028 38.487 0.083 0.000 1.086 195 N HN 0.331 nan 8.380 nan 0.000 0.453 196 L N 4.523 125.636 121.223 -0.184 0.000 2.281 196 L HA 0.291 4.631 4.340 -0.001 0.000 0.285 196 L C -0.964 175.701 176.870 -0.342 0.000 1.074 196 L CA -0.336 54.170 54.840 -0.557 0.000 0.817 196 L CB 1.024 42.359 42.059 -1.207 0.000 1.168 196 L HN 0.205 nan 8.230 nan 0.000 0.434 197 V N 6.944 126.652 119.914 -0.343 0.000 2.325 197 V HA 0.449 4.569 4.120 -0.001 0.000 0.280 197 V C -0.337 175.637 176.094 -0.200 0.000 1.016 197 V CA -0.512 61.660 62.300 -0.213 0.000 0.818 197 V CB 1.060 32.794 31.823 -0.149 0.000 1.019 197 V HN 0.695 nan 8.190 nan 0.000 0.434 198 L N 4.019 125.165 121.223 -0.128 0.000 2.362 198 L HA 0.996 5.336 4.340 -0.001 0.000 0.271 198 L C 0.582 177.478 176.870 0.044 0.000 1.002 198 L CA 0.190 55.001 54.840 -0.049 0.000 0.818 198 L CB 2.018 44.003 42.059 -0.124 0.000 1.298 198 L HN 0.640 nan 8.230 nan 0.000 0.420 199 G N 2.085 110.964 108.800 0.131 0.000 2.522 199 G HA2 0.606 4.565 3.960 -0.001 0.000 0.304 199 G HA3 0.606 4.565 3.960 -0.001 0.000 0.304 199 G C -0.621 174.453 174.900 0.289 0.000 1.210 199 G CA -0.377 44.828 45.100 0.175 0.000 0.960 199 G HN 1.001 nan 8.290 nan 0.000 0.497 200 A N -0.443 122.524 122.820 0.244 0.000 2.555 200 A HA 0.314 4.634 4.320 -0.001 0.000 0.233 200 A C 0.035 177.834 177.584 0.358 0.000 1.060 200 A CA -0.218 51.990 52.037 0.285 0.000 0.759 200 A CB -0.159 18.954 19.000 0.189 0.000 0.995 200 A HN 0.771 nan 8.150 nan 0.000 0.506 201 F N 3.119 123.185 119.950 0.192 0.000 2.590 201 F HA 0.177 4.703 4.527 -0.001 0.000 0.389 201 F C 1.173 176.943 175.800 -0.051 0.000 1.049 201 F CA 0.460 58.422 58.000 -0.064 0.000 1.199 201 F CB 0.427 39.411 39.000 -0.028 0.000 1.058 201 F HN 0.283 nan 8.300 nan 0.000 0.556 202 V N 4.459 124.062 119.914 -0.518 0.000 2.278 202 V HA -0.016 4.104 4.120 -0.001 0.000 0.238 202 V C 0.461 176.303 176.094 -0.420 0.000 1.039 202 V CA 1.656 63.773 62.300 -0.306 0.000 1.017 202 V CB -0.473 31.240 31.823 -0.183 0.000 0.657 202 V HN 0.840 nan 8.190 nan 0.000 0.462 203 E N -1.176 118.571 120.200 -0.755 0.000 2.447 203 E HA 0.580 4.929 4.350 -0.001 0.000 0.279 203 E C -0.727 175.360 176.600 -0.854 0.000 1.053 203 E CA -0.405 55.664 56.400 -0.551 0.000 0.840 203 E CB 2.041 31.662 29.700 -0.132 0.000 1.409 203 E HN 0.413 nan 8.360 nan 0.000 0.461 204 G N 0.153 108.703 108.800 -0.415 0.000 2.050 204 G HA2 0.185 4.145 3.960 -0.001 0.000 0.274 204 G HA3 0.185 4.145 3.960 -0.001 0.000 0.274 204 G C 0.163 174.829 174.900 -0.390 0.000 1.733 204 G CA -0.089 44.544 45.100 -0.779 0.000 0.905 204 G HN 0.735 nan 8.290 nan 0.000 0.728 205 S N 0.496 115.826 115.700 -0.616 0.000 2.465 205 S HA 0.053 4.523 4.470 -0.001 0.000 0.241 205 S C 2.276 176.777 174.600 -0.165 0.000 1.000 205 S CA 1.870 59.916 58.200 -0.257 0.000 0.964 205 S CB 0.140 63.239 63.200 -0.168 0.000 0.763 205 S HN 1.848 nan 8.310 nan 0.000 0.512 206 A N 1.150 123.826 122.820 -0.239 0.000 2.208 206 A HA 0.552 4.872 4.320 -0.001 0.000 0.209 206 A C 1.430 179.111 177.584 0.161 0.000 1.161 206 A CA 0.489 52.425 52.037 -0.167 0.000 0.782 206 A CB -1.261 17.380 19.000 -0.600 0.000 0.816 206 A HN 1.562 nan 8.150 nan 0.000 0.477 207 G N -0.379 108.504 108.800 0.139 0.000 2.855 207 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.352 207 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.352 207 G C -0.574 174.401 174.900 0.126 0.000 1.415 207 G CA 0.001 45.145 45.100 0.073 0.000 0.871 207 G HN 0.475 nan 8.290 nan 0.000 0.543 208 D N -0.129 120.053 120.400 -0.363 0.000 2.468 208 D HA 0.533 5.173 4.640 -0.001 0.000 0.218 208 D C 0.660 176.975 176.300 0.025 0.000 1.155 208 D CA 0.129 54.019 54.000 -0.182 0.000 0.924 208 D CB 0.152 40.601 40.800 -0.586 0.000 1.029 208 D HN 0.331 nan 8.370 nan 0.000 0.515 209 S N 3.354 119.025 115.700 -0.047 0.000 2.484 209 S HA 0.206 4.676 4.470 -0.001 0.000 0.242 209 S C 0.663 175.014 174.600 -0.415 0.000 1.158 209 S CA -0.378 57.468 58.200 -0.589 0.000 1.162 209 S CB 0.206 62.571 63.200 -1.391 0.000 0.850 209 S HN 0.522 nan 8.310 nan 0.000 0.477 210 L N -0.445 120.831 121.223 0.087 0.000 2.966 210 L HA 0.280 4.619 4.340 -0.001 0.000 0.262 210 L C 1.949 178.962 176.870 0.238 0.000 1.068 210 L CA 0.852 55.828 54.840 0.226 0.000 1.004 210 L CB -0.294 41.872 42.059 0.178 0.000 1.629 210 L HN 0.156 nan 8.230 nan 0.000 0.542 211 T N -0.005 114.699 114.554 0.249 0.000 2.759 211 T HA -0.227 4.123 4.350 -0.001 0.000 0.269 211 T C 1.588 176.398 174.700 0.183 0.000 1.042 211 T CA 2.167 64.384 62.100 0.195 0.000 1.140 211 T CB -0.463 68.555 68.868 0.251 0.000 0.864 211 T HN 0.366 nan 8.240 nan 0.000 0.455 212 F N 1.589 121.582 119.950 0.072 0.000 2.147 212 F HA -0.245 4.281 4.527 -0.001 0.000 0.301 212 F C 2.163 177.941 175.800 -0.037 0.000 1.084 212 F CA 1.617 59.617 58.000 -0.002 0.000 1.268 212 F CB -0.218 38.754 39.000 -0.047 0.000 1.009 212 F HN 0.365 nan 8.300 nan 0.000 0.486 213 H N -0.648 118.527 119.070 0.175 0.000 2.539 213 H HA 0.080 4.635 4.556 -0.001 0.000 0.269 213 H C 0.334 175.636 175.328 -0.043 0.000 0.980 213 H CA 0.174 56.295 56.048 0.122 0.000 1.152 213 H CB -0.661 29.303 29.762 0.337 0.000 1.407 213 H HN 0.303 nan 8.280 nan 0.000 0.564 214 N N 1.582 120.281 118.700 -0.002 0.000 2.441 214 N HA -0.145 4.595 4.740 -0.001 0.000 0.251 214 N C 0.596 176.060 175.510 -0.077 0.000 1.242 214 N CA 0.273 53.270 53.050 -0.089 0.000 0.898 214 N CB 0.360 38.811 38.487 -0.062 0.000 1.100 214 N HN -0.000 nan 8.380 nan 0.000 0.443 215 N N -0.299 118.348 118.700 -0.089 0.000 2.741 215 N HA -0.231 4.509 4.740 -0.001 0.000 0.250 215 N C -1.607 173.904 175.510 0.002 0.000 1.115 215 N CA 0.817 53.840 53.050 -0.046 0.000 0.724 215 N CB -0.942 37.521 38.487 -0.040 0.000 1.090 215 N HN 0.728 nan 8.380 nan 0.000 0.558 216 Q N -0.483 119.343 119.800 0.045 0.000 2.387 216 Q HA 0.661 5.001 4.340 -0.001 0.000 0.273 216 Q C -0.573 175.591 176.000 0.274 0.000 1.089 216 Q CA -0.507 55.385 55.803 0.148 0.000 0.824 216 Q CB 1.538 30.396 28.738 0.201 0.000 1.367 216 Q HN 0.222 nan 8.270 nan 0.000 0.443 217 S N 1.481 117.350 115.700 0.280 0.000 2.603 217 S HA 0.382 4.851 4.470 -0.001 0.000 0.268 217 S C -0.373 174.519 174.600 0.487 0.000 1.317 217 S CA -0.452 57.967 58.200 0.365 0.000 1.012 217 S CB 0.217 63.570 63.200 0.255 0.000 0.926 217 S HN 0.526 nan 8.310 nan 0.000 0.539 218 F N 1.532 121.712 119.950 0.384 0.000 2.418 218 F HA 0.392 4.919 4.527 -0.001 0.000 0.341 218 F C 0.524 176.520 175.800 0.327 0.000 1.120 218 F CA 0.227 58.323 58.000 0.160 0.000 1.232 218 F CB 0.703 39.727 39.000 0.041 0.000 1.175 218 F HN 0.395 nan 8.300 nan 0.000 0.569 219 S N 2.073 117.597 115.700 -0.294 0.000 2.571 219 S HA 0.477 4.947 4.470 -0.001 0.000 0.284 219 S C -0.445 174.057 174.600 -0.163 0.000 1.128 219 S CA -0.764 57.437 58.200 0.002 0.000 0.970 219 S CB 1.581 64.852 63.200 0.118 0.000 1.039 219 S HN 0.801 nan 8.310 nan 0.000 0.485 220 T N -0.424 114.234 114.554 0.173 0.000 2.910 220 T HA 0.436 4.786 4.350 -0.001 0.000 0.279 220 T C 1.352 176.119 174.700 0.111 0.000 0.989 220 T CA -0.857 61.311 62.100 0.113 0.000 0.968 220 T CB 0.791 69.843 68.868 0.307 0.000 1.135 220 T HN 0.593 nan 8.240 nan 0.000 0.562 221 K N 0.502 120.931 120.400 0.050 0.000 2.057 221 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 221 K C 1.134 177.754 176.600 0.033 0.000 1.049 221 K CA 2.159 58.468 56.287 0.037 0.000 0.931 221 K CB -0.813 31.607 32.500 -0.133 0.000 0.714 221 K HN 0.763 nan 8.250 nan 0.000 0.440 222 D N -0.166 120.251 120.400 0.029 0.000 2.336 222 D HA -0.046 4.594 4.640 -0.001 0.000 0.229 222 D C 0.112 176.428 176.300 0.027 0.000 1.061 222 D CA 0.057 54.075 54.000 0.029 0.000 0.875 222 D CB 0.262 41.084 40.800 0.037 0.000 0.904 222 D HN 0.171 nan 8.370 nan 0.000 0.525 223 Q N 0.233 120.061 119.800 0.046 0.000 2.263 223 Q HA 0.186 4.525 4.340 -0.001 0.000 0.262 223 Q C -2.054 173.945 176.000 -0.003 0.000 0.984 223 Q CA -0.638 55.139 55.803 -0.043 0.000 0.813 223 Q CB 1.791 30.406 28.738 -0.204 0.000 1.299 223 Q HN 0.075 nan 8.270 nan 0.000 0.428 224 D N 2.716 123.100 120.400 -0.026 0.000 2.453 224 D HA 0.301 4.940 4.640 -0.001 0.000 0.238 224 D C -0.348 175.962 176.300 0.017 0.000 1.088 224 D CA -0.196 53.818 54.000 0.024 0.000 0.854 224 D CB 0.815 41.628 40.800 0.022 0.000 1.076 224 D HN 0.476 nan 8.370 nan 0.000 0.533 225 N N 2.292 121.027 118.700 0.058 0.000 2.170 225 N HA 0.041 4.781 4.740 -0.001 0.000 0.222 225 N C -0.608 174.969 175.510 0.112 0.000 1.218 225 N CA -0.236 52.855 53.050 0.068 0.000 0.889 225 N CB 0.745 39.284 38.487 0.087 0.000 1.083 225 N HN 0.509 nan 8.380 nan 0.000 0.520 226 D N 0.108 120.589 120.400 0.134 0.000 2.372 226 D HA 0.036 4.676 4.640 -0.001 0.000 0.243 226 D C 0.771 177.140 176.300 0.115 0.000 1.121 226 D CA -0.192 53.908 54.000 0.166 0.000 0.898 226 D CB 0.993 41.923 40.800 0.216 0.000 1.202 226 D HN -0.026 nan 8.370 nan 0.000 0.428 227 L N 0.862 122.153 121.223 0.114 0.000 2.888 227 L HA 0.188 4.528 4.340 -0.001 0.000 0.237 227 L C 0.508 177.422 176.870 0.073 0.000 1.288 227 L CA -0.310 54.575 54.840 0.076 0.000 1.110 227 L CB -1.288 40.805 42.059 0.057 0.000 1.441 227 L HN 0.509 nan 8.230 nan 0.000 0.474 228 N N -0.353 118.395 118.700 0.081 0.000 2.295 228 N HA 0.063 4.802 4.740 -0.001 0.000 0.293 228 N C 0.808 176.350 175.510 0.054 0.000 1.040 228 N CA -0.086 53.007 53.050 0.071 0.000 0.840 228 N CB 2.112 40.655 38.487 0.094 0.000 1.468 228 N HN 0.074 nan 8.380 nan 0.000 0.478 229 T N 0.054 114.631 114.554 0.039 0.000 3.007 229 T HA 0.075 4.425 4.350 -0.001 0.000 0.270 229 T C 1.188 175.900 174.700 0.021 0.000 1.107 229 T CA 0.890 63.005 62.100 0.026 0.000 1.118 229 T CB -0.273 68.606 68.868 0.018 0.000 0.889 229 T HN 0.504 nan 8.240 nan 0.000 0.506 230 G N 0.981 109.795 108.800 0.023 0.000 2.504 230 G HA2 0.353 4.313 3.960 -0.001 0.000 0.257 230 G HA3 0.353 4.313 3.960 -0.001 0.000 0.257 230 G C -0.473 174.439 174.900 0.020 0.000 1.451 230 G CA -0.951 44.156 45.100 0.012 0.000 1.059 230 G HN 0.510 nan 8.290 nan 0.000 0.550 231 N N -1.530 117.175 118.700 0.007 0.000 2.804 231 N HA 0.214 4.954 4.740 -0.001 0.000 0.251 231 N C 1.151 176.660 175.510 -0.002 0.000 1.250 231 N CA -0.646 52.416 53.050 0.019 0.000 0.820 231 N CB 0.336 38.838 38.487 0.025 0.000 1.156 231 N HN 0.357 nan 8.380 nan 0.000 0.512 232 c N 1.347 119.948 118.600 0.002 0.000 2.353 232 c HA -0.295 4.275 4.570 -0.001 0.000 0.272 232 c C 2.823 176.794 174.090 -0.198 0.000 1.165 232 c CA 1.493 57.781 56.329 -0.069 0.000 1.786 232 c CB -1.495 40.873 42.510 -0.237 0.000 2.071 232 c HN 0.867 nan 8.230 nan 0.000 0.451 233 A N -0.005 122.743 122.820 -0.120 0.000 1.948 233 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 233 A C 2.200 179.898 177.584 0.189 0.000 1.177 233 A CA 2.552 54.670 52.037 0.135 0.000 0.636 233 A CB -0.622 18.546 19.000 0.280 0.000 0.815 233 A HN 0.486 nan 8.150 nan 0.000 0.449 234 V N -1.414 118.565 119.914 0.109 0.000 3.052 234 V HA -0.052 4.068 4.120 -0.001 0.000 0.254 234 V C 2.342 178.375 176.094 -0.101 0.000 1.100 234 V CA 1.580 63.942 62.300 0.104 0.000 1.112 234 V CB -0.444 31.443 31.823 0.107 0.000 0.738 234 V HN 0.583 nan 8.190 nan 0.000 0.469 235 M N -0.936 118.526 119.600 -0.230 0.000 2.349 235 M HA 0.082 4.561 4.480 -0.001 0.000 0.266 235 M C 1.100 176.916 176.300 -0.806 0.000 1.076 235 M CA 1.849 56.812 55.300 -0.561 0.000 1.126 235 M CB 0.213 32.351 32.600 -0.769 0.000 1.392 235 M HN 0.365 nan 8.290 nan 0.000 0.440 236 F N -0.910 118.966 119.950 -0.122 0.000 2.798 236 F HA 0.254 4.780 4.527 -0.000 0.000 0.328 236 F C -0.009 175.720 175.800 -0.117 0.000 1.098 236 F CA -0.634 57.294 58.000 -0.119 0.000 1.172 236 F CB -0.060 38.865 39.000 -0.126 0.000 1.072 236 F HN -0.041 nan 8.300 nan 0.000 0.555 237 Q N 0.972 120.749 119.800 -0.039 0.000 2.434 237 Q HA -0.046 4.293 4.340 -0.001 0.000 0.366 237 Q C 0.351 176.409 176.000 0.097 0.000 1.398 237 Q CA 0.940 56.586 55.803 -0.263 0.000 1.074 237 Q CB -1.552 26.778 28.738 -0.680 0.000 1.236 237 Q HN 0.605 nan 8.270 nan 0.000 0.329 238 G N -0.951 108.071 108.800 0.371 0.000 2.753 238 G HA2 0.899 4.858 3.960 -0.001 0.000 0.303 238 G HA3 0.899 4.858 3.960 -0.001 0.000 0.303 238 G C -1.733 173.325 174.900 0.263 0.000 1.242 238 G CA -0.269 45.029 45.100 0.331 0.000 0.810 238 G HN 0.794 nan 8.290 nan 0.000 0.515 239 A N -1.032 121.752 122.820 -0.060 0.000 2.459 239 A HA 0.785 5.105 4.320 -0.001 0.000 0.296 239 A C -1.607 175.475 177.584 -0.837 0.000 1.039 239 A CA -0.347 51.341 52.037 -0.581 0.000 0.698 239 A CB 1.191 19.565 19.000 -1.043 0.000 1.261 239 A HN 1.224 nan 8.150 nan 0.000 0.405 240 W N 2.418 122.557 121.300 -1.934 0.000 3.189 240 W HA 0.230 4.889 4.660 -0.001 0.000 0.314 240 W C -1.154 174.529 176.519 -1.393 0.000 1.204 240 W CA -0.782 55.536 57.345 -1.712 0.000 1.171 240 W CB 0.754 29.264 29.460 -1.584 0.000 1.394 240 W HN 0.823 nan 8.180 nan 0.000 0.568 241 W N 3.826 124.822 121.300 -0.506 0.000 1.524 241 W HA 0.021 4.681 4.660 -0.001 0.000 0.483 241 W C -0.192 176.461 176.519 0.224 0.000 0.608 241 W CA -0.106 57.192 57.345 -0.078 0.000 2.568 241 W CB -1.382 28.079 29.460 0.002 0.000 0.900 241 W HN 0.047 nan 8.180 nan 0.000 0.375 242 Y N 1.693 122.208 120.300 0.359 0.000 2.805 242 Y HA -0.134 4.416 4.550 -0.001 0.000 0.337 242 Y C 1.520 177.631 175.900 0.351 0.000 1.252 242 Y CA 0.712 59.084 58.100 0.453 0.000 1.515 242 Y CB 0.577 39.199 38.460 0.270 0.000 1.305 242 Y HN 0.091 nan 8.280 nan 0.000 0.600 243 K N 1.023 121.733 120.400 0.516 0.000 2.446 243 K HA 0.118 4.437 4.320 -0.001 0.000 0.238 243 K C 0.117 176.842 176.600 0.207 0.000 1.193 243 K CA 0.481 56.915 56.287 0.245 0.000 0.782 243 K CB 0.489 32.998 32.500 0.015 0.000 1.506 243 K HN 0.600 nan 8.250 nan 0.000 0.417 244 N N -0.239 118.602 118.700 0.234 0.000 2.542 244 N HA 0.140 4.880 4.740 -0.001 0.000 0.253 244 N C -0.754 174.876 175.510 0.199 0.000 1.461 244 N CA -0.153 53.010 53.050 0.188 0.000 1.115 244 N CB -0.187 38.377 38.487 0.128 0.000 1.439 244 N HN 0.244 nan 8.380 nan 0.000 0.533 245 c N -0.898 117.808 118.600 0.177 0.000 2.756 245 c HA 0.372 4.941 4.570 -0.001 0.000 0.318 245 c C 0.396 174.748 174.090 0.437 0.000 1.888 245 c CA -0.062 56.413 56.329 0.243 0.000 2.168 245 c CB -0.317 42.271 42.510 0.130 0.000 1.758 245 c HN 0.630 nan 8.230 nan 0.000 0.722 246 H N -0.046 119.118 119.070 0.158 0.000 2.865 246 H HA 0.439 4.995 4.556 -0.001 0.000 0.372 246 H C -0.478 174.917 175.328 0.111 0.000 1.173 246 H CA 0.265 56.548 56.048 0.392 0.000 1.147 246 H CB 1.444 31.429 29.762 0.372 0.000 1.805 246 H HN 0.263 nan 8.280 nan 0.000 0.553 247 T N -0.898 113.873 114.554 0.362 0.000 3.043 247 T HA 0.231 4.581 4.350 -0.001 0.000 0.272 247 T C -0.003 174.688 174.700 -0.015 0.000 0.990 247 T CA 0.212 62.280 62.100 -0.055 0.000 0.897 247 T CB -0.300 68.307 68.868 -0.434 0.000 1.111 247 T HN 0.675 nan 8.240 nan 0.000 0.529 248 S N 0.789 116.593 115.700 0.174 0.000 2.541 248 S HA 0.711 5.181 4.470 -0.001 0.000 0.271 248 S C -1.110 172.976 174.600 -0.857 0.000 1.133 248 S CA -0.821 57.236 58.200 -0.237 0.000 0.876 248 S CB 1.863 64.897 63.200 -0.277 0.000 1.105 248 S HN 0.060 nan 8.310 nan 0.000 0.470 249 N N 0.940 119.041 118.700 -0.998 0.000 2.636 249 N HA 0.271 5.011 4.740 -0.001 0.000 0.287 249 N C -0.147 174.813 175.510 -0.917 0.000 1.817 249 N CA -0.271 51.997 53.050 -1.304 0.000 0.842 249 N CB 0.106 37.938 38.487 -1.093 0.000 1.353 249 N HN 0.485 nan 8.380 nan 0.000 0.500 250 L N 0.143 120.679 121.223 -1.143 0.000 2.456 250 L HA 0.149 4.488 4.340 -0.001 0.000 0.224 250 L C 0.891 177.668 176.870 -0.155 0.000 1.148 250 L CA 1.035 55.674 54.840 -0.335 0.000 0.825 250 L CB -0.424 41.687 42.059 0.086 0.000 0.937 250 L HN 0.316 nan 8.230 nan 0.000 0.450 251 N N -0.539 118.064 118.700 -0.161 0.000 2.276 251 N HA 0.130 4.869 4.740 -0.001 0.000 0.212 251 N C 0.876 176.417 175.510 0.050 0.000 1.127 251 N CA 0.341 53.422 53.050 0.053 0.000 0.834 251 N CB 0.264 38.931 38.487 0.301 0.000 1.014 251 N HN 0.217 nan 8.380 nan 0.000 0.491 252 G N -0.030 108.722 108.800 -0.080 0.000 2.553 252 G HA2 0.207 4.166 3.960 -0.001 0.000 0.278 252 G HA3 0.207 4.166 3.960 -0.001 0.000 0.278 252 G C 0.202 175.107 174.900 0.008 0.000 1.349 252 G CA -0.538 44.542 45.100 -0.032 0.000 1.037 252 G HN 0.104 nan 8.290 nan 0.000 0.508 253 R N -1.061 119.423 120.500 -0.025 0.000 2.490 253 R HA 0.048 4.387 4.340 -0.001 0.000 0.280 253 R C -0.911 175.392 176.300 0.005 0.000 1.077 253 R CA -0.357 55.749 56.100 0.010 0.000 1.065 253 R CB 0.851 31.119 30.300 -0.053 0.000 1.003 253 R HN 0.517 nan 8.270 nan 0.000 0.470 254 Y N 3.744 124.034 120.300 -0.018 0.000 2.517 254 Y HA 0.006 4.555 4.550 -0.001 0.000 0.341 254 Y C 0.946 176.829 175.900 -0.027 0.000 1.247 254 Y CA 0.224 58.325 58.100 0.001 0.000 1.774 254 Y CB -0.226 38.265 38.460 0.052 0.000 1.641 254 Y HN 0.527 nan 8.280 nan 0.000 0.457 255 L N 3.553 124.645 121.223 -0.218 0.000 2.558 255 L HA 0.105 4.445 4.340 -0.001 0.000 0.225 255 L C 0.674 177.378 176.870 -0.278 0.000 1.128 255 L CA 0.234 54.935 54.840 -0.230 0.000 0.868 255 L CB -0.181 41.633 42.059 -0.408 0.000 1.006 255 L HN 0.525 nan 8.230 nan 0.000 0.454 256 R N 0.296 120.545 120.500 -0.420 0.000 3.157 256 R HA -0.120 4.220 4.340 -0.001 0.000 0.259 256 R C 0.551 176.040 176.300 -1.352 0.000 1.018 256 R CA 0.137 55.809 56.100 -0.714 0.000 0.678 256 R CB -2.128 27.988 30.300 -0.307 0.000 1.225 256 R HN 0.593 nan 8.270 nan 0.000 0.408 257 G N -0.838 107.107 108.800 -1.425 0.000 2.513 257 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.227 257 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.227 257 G C -0.252 173.991 174.900 -1.094 0.000 1.176 257 G CA -0.229 43.928 45.100 -1.572 0.000 0.967 257 G HN 0.259 nan 8.290 nan 0.000 0.587 258 T N 1.938 116.099 114.554 -0.654 0.000 2.851 258 T HA 0.571 4.920 4.350 -0.001 0.000 0.298 258 T C 0.083 174.655 174.700 -0.213 0.000 0.977 258 T CA 1.126 63.030 62.100 -0.327 0.000 1.126 258 T CB 0.548 69.347 68.868 -0.115 0.000 0.916 258 T HN 1.052 nan 8.240 nan 0.000 0.529 259 H N -0.684 118.293 119.070 -0.156 0.000 2.717 259 H HA 0.659 5.215 4.556 -0.001 0.000 0.366 259 H C 1.065 176.375 175.328 -0.030 0.000 1.132 259 H CA -1.086 54.899 56.048 -0.105 0.000 1.180 259 H CB 1.003 30.694 29.762 -0.118 0.000 1.678 259 H HN 0.480 nan 8.280 nan 0.000 0.537 260 G N 1.388 110.233 108.800 0.076 0.000 2.414 260 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.215 260 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.215 260 G C 0.302 175.288 174.900 0.143 0.000 1.188 260 G CA 0.426 45.565 45.100 0.065 0.000 0.783 260 G HN 0.883 nan 8.290 nan 0.000 0.537 261 S N -0.101 115.713 115.700 0.190 0.000 2.554 261 S HA 0.110 4.579 4.470 -0.001 0.000 0.290 261 S C -0.316 174.493 174.600 0.348 0.000 1.309 261 S CA -0.593 57.733 58.200 0.211 0.000 1.047 261 S CB 0.565 63.832 63.200 0.112 0.000 0.828 261 S HN 0.254 nan 8.310 nan 0.000 0.509 262 F N 3.126 123.156 119.950 0.133 0.000 2.390 262 F HA 0.500 5.026 4.527 -0.001 0.000 0.361 262 F C 1.025 177.011 175.800 0.310 0.000 1.124 262 F CA -0.394 57.701 58.000 0.158 0.000 1.149 262 F CB -0.182 38.856 39.000 0.063 0.000 1.160 262 F HN 1.151 nan 8.300 nan 0.000 0.501 263 A N 4.192 126.881 122.820 -0.218 0.000 2.816 263 A HA -0.341 3.979 4.320 -0.001 0.000 0.270 263 A C 0.942 178.679 177.584 0.254 0.000 1.413 263 A CA 1.387 53.327 52.037 -0.161 0.000 0.866 263 A CB -2.684 15.630 19.000 -1.143 0.000 1.032 263 A HN 0.953 nan 8.150 nan 0.000 0.642 264 N N 0.012 118.843 118.700 0.217 0.000 2.273 264 N HA 0.385 5.124 4.740 -0.001 0.000 0.231 264 N C 0.503 175.948 175.510 -0.109 0.000 1.134 264 N CA 0.819 53.934 53.050 0.109 0.000 0.856 264 N CB -0.254 38.257 38.487 0.040 0.000 1.068 264 N HN 0.800 nan 8.380 nan 0.000 0.510 265 G N 0.037 108.747 108.800 -0.150 0.000 2.753 265 G HA2 0.542 4.501 3.960 -0.001 0.000 0.285 265 G HA3 0.542 4.501 3.960 -0.001 0.000 0.285 265 G C -0.311 174.527 174.900 -0.102 0.000 1.344 265 G CA -0.965 43.992 45.100 -0.237 0.000 1.050 265 G HN 0.211 nan 8.290 nan 0.000 0.532 266 I N 2.245 122.773 120.570 -0.071 0.000 2.472 266 I HA 0.068 4.238 4.170 -0.001 0.000 0.305 266 I C -0.386 175.831 176.117 0.166 0.000 1.196 266 I CA -0.152 61.150 61.300 0.004 0.000 1.613 266 I CB -0.788 37.227 38.000 0.024 0.000 1.501 266 I HN 0.096 nan 8.210 nan 0.000 0.754 267 N N 5.162 123.923 118.700 0.102 0.000 2.361 267 N HA 0.368 5.107 4.740 -0.001 0.000 0.302 267 N C -1.336 174.342 175.510 0.280 0.000 1.074 267 N CA -0.493 52.683 53.050 0.210 0.000 0.850 267 N CB 2.550 41.142 38.487 0.175 0.000 1.228 267 N HN 0.474 nan 8.380 nan 0.000 0.491 268 W N 3.439 124.848 121.300 0.182 0.000 2.587 268 W HA 0.237 4.896 4.660 -0.001 0.000 0.324 268 W C 0.732 177.249 176.519 -0.005 0.000 1.008 268 W CA -0.569 56.851 57.345 0.125 0.000 1.265 268 W CB 1.216 30.800 29.460 0.207 0.000 1.328 268 W HN 0.626 nan 8.180 nan 0.000 0.432 269 K N 1.943 122.169 120.400 -0.289 0.000 2.032 269 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 269 K C 1.713 178.200 176.600 -0.188 0.000 1.048 269 K CA 2.291 58.310 56.287 -0.446 0.000 0.927 269 K CB -0.106 31.974 32.500 -0.700 0.000 0.712 269 K HN 0.432 nan 8.250 nan 0.000 0.441 270 S N -0.836 114.826 115.700 -0.064 0.000 2.561 270 S HA 0.040 4.509 4.470 -0.001 0.000 0.225 270 S C 1.493 176.227 174.600 0.223 0.000 0.977 270 S CA 0.282 58.522 58.200 0.068 0.000 0.926 270 S CB 0.172 63.409 63.200 0.061 0.000 0.769 270 S HN 0.402 nan 8.310 nan 0.000 0.533 271 G N 2.076 111.148 108.800 0.453 0.000 2.832 271 G HA2 0.180 4.140 3.960 -0.001 0.000 0.187 271 G HA3 0.180 4.140 3.960 -0.001 0.000 0.187 271 G C 0.887 175.884 174.900 0.161 0.000 1.817 271 G CA -0.264 45.050 45.100 0.357 0.000 0.896 271 G HN 0.275 nan 8.290 nan 0.000 0.453 272 K N 1.065 121.536 120.400 0.118 0.000 2.417 272 K HA 0.304 4.624 4.320 -0.001 0.000 0.196 272 K C 1.010 177.549 176.600 -0.102 0.000 1.023 272 K CA 0.595 56.781 56.287 -0.169 0.000 1.122 272 K CB 0.084 32.215 32.500 -0.616 0.000 0.850 272 K HN 0.815 nan 8.250 nan 0.000 0.521 273 G N 0.498 109.273 108.800 -0.043 0.000 2.610 273 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.304 273 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.304 273 G C -0.109 174.730 174.900 -0.101 0.000 1.309 273 G CA -0.600 44.437 45.100 -0.106 0.000 0.906 273 G HN 0.083 nan 8.290 nan 0.000 0.521 274 Y N 1.135 121.417 120.300 -0.030 0.000 2.490 274 Y HA 0.252 4.801 4.550 -0.001 0.000 0.281 274 Y C 2.220 178.058 175.900 -0.104 0.000 1.174 274 Y CA 0.865 58.909 58.100 -0.092 0.000 1.295 274 Y CB 0.413 38.764 38.460 -0.182 0.000 1.062 274 Y HN 0.419 nan 8.280 nan 0.000 0.522 275 N N -1.249 117.425 118.700 -0.043 0.000 2.305 275 N HA 0.014 4.753 4.740 -0.001 0.000 0.248 275 N C -1.377 173.772 175.510 -0.602 0.000 1.290 275 N CA 0.127 52.908 53.050 -0.449 0.000 0.873 275 N CB 0.715 39.092 38.487 -0.184 0.000 1.261 275 N HN 0.139 nan 8.380 nan 0.000 0.504 276 Y N 0.694 120.761 120.300 -0.388 0.000 2.386 276 Y HA 0.334 4.884 4.550 -0.001 0.000 0.334 276 Y C -0.885 174.948 175.900 -0.112 0.000 1.002 276 Y CA -0.758 57.183 58.100 -0.266 0.000 1.068 276 Y CB 1.683 39.967 38.460 -0.294 0.000 1.203 276 Y HN -0.210 nan 8.280 nan 0.000 0.443 277 S N 6.132 121.645 115.700 -0.312 0.000 2.498 277 S HA 0.426 4.895 4.470 -0.001 0.000 0.324 277 S C -1.058 173.480 174.600 -0.102 0.000 1.071 277 S CA -0.373 57.745 58.200 -0.135 0.000 1.113 277 S CB -0.098 62.989 63.200 -0.189 0.000 0.976 277 S HN 0.587 nan 8.310 nan 0.000 0.462 278 Y N 3.164 123.550 120.300 0.143 0.000 2.757 278 Y HA 0.019 4.568 4.550 -0.001 0.000 0.344 278 Y C 1.826 177.737 175.900 0.018 0.000 1.263 278 Y CA 0.498 58.711 58.100 0.187 0.000 1.493 278 Y CB 0.574 39.076 38.460 0.071 0.000 1.342 278 Y HN 0.639 nan 8.280 nan 0.000 0.627 279 K N 0.604 120.964 120.400 -0.067 0.000 2.116 279 K HA 0.072 4.391 4.320 -0.001 0.000 0.203 279 K C -0.532 175.995 176.600 -0.121 0.000 1.052 279 K CA 0.858 56.788 56.287 -0.595 0.000 0.952 279 K CB 0.182 31.972 32.500 -1.182 0.000 0.729 279 K HN 0.422 nan 8.250 nan 0.000 0.446 280 V N 0.320 120.187 119.914 -0.079 0.000 2.841 280 V HA 0.275 4.394 4.120 -0.001 0.000 0.310 280 V C -1.103 174.930 176.094 -0.102 0.000 1.090 280 V CA -0.863 61.396 62.300 -0.067 0.000 0.930 280 V CB 1.777 33.517 31.823 -0.139 0.000 1.014 280 V HN 0.207 nan 8.190 nan 0.000 0.425 281 S N 3.633 119.270 115.700 -0.106 0.000 2.572 281 S HA 0.687 5.156 4.470 -0.001 0.000 0.274 281 S C -1.392 173.098 174.600 -0.185 0.000 1.150 281 S CA -0.607 57.495 58.200 -0.164 0.000 0.944 281 S CB 1.843 64.980 63.200 -0.106 0.000 1.071 281 S HN 0.773 nan 8.310 nan 0.000 0.479 282 E N 3.420 123.477 120.200 -0.238 0.000 2.275 282 E HA 0.440 4.789 4.350 -0.001 0.000 0.270 282 E C -1.189 175.193 176.600 -0.364 0.000 0.882 282 E CA -0.605 55.617 56.400 -0.297 0.000 0.758 282 E CB 2.257 31.785 29.700 -0.286 0.000 1.195 282 E HN 0.671 nan 8.360 nan 0.000 0.419 283 M N 3.295 122.577 119.600 -0.529 0.000 2.243 283 M HA 0.418 4.897 4.480 -0.001 0.000 0.324 283 M C -0.631 175.055 176.300 -1.024 0.000 1.031 283 M CA -0.638 54.212 55.300 -0.750 0.000 0.949 283 M CB 1.651 33.735 32.600 -0.860 0.000 1.615 283 M HN 0.341 nan 8.290 nan 0.000 0.430 284 K N 1.681 121.732 120.400 -0.582 0.000 2.532 284 K HA 0.826 5.145 4.320 -0.001 0.000 0.265 284 K C -1.391 175.309 176.600 0.166 0.000 0.948 284 K CA -0.980 55.174 56.287 -0.222 0.000 0.842 284 K CB 2.303 34.684 32.500 -0.198 0.000 1.392 284 K HN 0.549 nan 8.250 nan 0.000 0.436 285 V N -1.444 118.697 119.914 0.379 0.000 2.864 285 V HA 0.778 4.897 4.120 -0.001 0.000 0.314 285 V C -0.839 175.430 176.094 0.292 0.000 1.073 285 V CA -0.959 61.597 62.300 0.427 0.000 0.956 285 V CB 1.814 33.839 31.823 0.337 0.000 1.023 285 V HN 0.991 nan 8.190 nan 0.000 0.435 286 R N 2.683 123.205 120.500 0.036 0.000 2.566 286 R HA 0.573 4.913 4.340 -0.001 0.000 0.271 286 R C -2.942 173.237 176.300 -0.201 0.000 1.071 286 R CA -1.583 54.319 56.100 -0.329 0.000 0.915 286 R CB 2.656 32.270 30.300 -1.144 0.000 1.228 286 R HN 0.656 nan 8.270 nan 0.000 0.449 287 P HA 0.000 nan 4.420 nan 0.000 0.216 287 P CA 0.000 63.041 63.100 -0.098 0.000 0.800 287 P CB 0.000 31.636 31.700 -0.107 0.000 0.726