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_C DATA FIRST_RESID 73 DATA SEQUENCE CLTGPRTcKD LLDRGHFLSG WHTIYLPDCR PLTVLcDMDT DGGGWTVFQR DATA SEQUENCE RVDGSVDFYR DWATYKQGFG SRLGEFWLGN DNIHALTAQG TSELRTDLVD DATA SEQUENCE FEDNYQFAKY RSFKVADEAE KYNLVLGAFV EGSAGDSLTF HNNQSFSTKD DATA SEQUENCE QDNDLNTGNc AVMFQGAWWY KNcHTSNLNG RYLRGTHGSF ANGINWKSGK DATA SEQUENCE GYNYSYKVSE MKVRPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 C HA 0.000 nan 4.460 nan 0.000 0.325 73 C C 0.000 174.901 174.990 -0.148 0.000 1.270 73 C CA 0.000 58.946 59.018 -0.119 0.000 1.963 73 C CB 0.000 27.640 27.740 -0.167 0.000 2.134 74 L N 2.345 123.522 121.223 -0.077 0.000 2.166 74 L HA -0.214 4.126 4.340 0.001 0.000 0.228 74 L C 2.439 179.251 176.870 -0.097 0.000 1.101 74 L CA 2.901 57.699 54.840 -0.070 0.000 0.821 74 L CB -0.587 41.445 42.059 -0.045 0.000 0.908 74 L HN 0.962 nan 8.230 nan 0.000 0.447 75 T N -2.821 111.668 114.554 -0.108 0.000 3.218 75 T HA 0.584 4.934 4.350 0.001 0.000 0.241 75 T C 0.386 174.986 174.700 -0.166 0.000 0.929 75 T CA 0.010 62.043 62.100 -0.112 0.000 0.979 75 T CB -0.472 68.349 68.868 -0.077 0.000 1.129 75 T HN 0.307 nan 8.240 nan 0.000 0.559 76 G N 1.557 110.205 108.800 -0.253 0.000 2.630 76 G HA2 0.717 4.677 3.960 0.001 0.000 0.296 76 G HA3 0.717 4.677 3.960 0.001 0.000 0.296 76 G C -3.248 171.463 174.900 -0.316 0.000 1.285 76 G CA -2.016 42.845 45.100 -0.397 0.000 0.958 76 G HN 0.176 nan 8.290 nan 0.000 0.479 77 P HA 0.398 nan 4.420 nan 0.000 0.286 77 P C -0.017 177.261 177.300 -0.036 0.000 1.269 77 P CA -0.412 62.607 63.100 -0.136 0.000 0.787 77 P CB 1.673 33.302 31.700 -0.119 0.000 0.920 78 R N 0.648 121.130 120.500 -0.031 0.000 2.446 78 R HA 0.190 4.530 4.340 0.001 0.000 0.254 78 R C 0.331 176.631 176.300 -0.000 0.000 0.918 78 R CA 0.323 56.439 56.100 0.027 0.000 1.069 78 R CB 0.580 30.888 30.300 0.014 0.000 1.194 78 R HN 0.589 nan 8.270 nan 0.000 0.534 79 T N -4.865 109.662 114.554 -0.045 0.000 2.843 79 T HA 0.160 4.511 4.350 0.001 0.000 0.302 79 T C 0.956 175.589 174.700 -0.112 0.000 1.232 79 T CA -0.857 61.204 62.100 -0.064 0.000 1.009 79 T CB 1.607 70.428 68.868 -0.080 0.000 1.254 79 T HN -0.071 nan 8.240 nan 0.000 0.504 80 c N 0.665 119.195 118.600 -0.117 0.000 2.411 80 c HA -0.004 4.566 4.570 0.001 0.000 0.279 80 c C 2.717 176.685 174.090 -0.204 0.000 1.288 80 c CA 1.094 57.318 56.329 -0.174 0.000 1.764 80 c CB -1.179 41.256 42.510 -0.123 0.000 1.974 80 c HN 1.072 nan 8.230 nan 0.000 0.498 81 K N 1.698 121.985 120.400 -0.189 0.000 2.044 81 K HA -0.151 4.169 4.320 0.001 0.000 0.210 81 K C 1.499 177.992 176.600 -0.178 0.000 1.049 81 K CA 1.922 58.089 56.287 -0.200 0.000 0.927 81 K CB -0.626 31.753 32.500 -0.201 0.000 0.713 81 K HN 0.431 nan 8.250 nan 0.000 0.443 82 D N 0.195 120.499 120.400 -0.160 0.000 2.104 82 D HA -0.168 4.472 4.640 0.001 0.000 0.194 82 D C 2.040 178.231 176.300 -0.181 0.000 0.994 82 D CA 1.293 55.204 54.000 -0.148 0.000 0.830 82 D CB -0.243 40.480 40.800 -0.127 0.000 0.959 82 D HN 0.197 nan 8.370 nan 0.000 0.452 83 L N 0.273 121.345 121.223 -0.251 0.000 2.042 83 L HA -0.201 4.139 4.340 0.001 0.000 0.210 83 L C 2.478 179.184 176.870 -0.274 0.000 1.076 83 L CA 0.546 55.161 54.840 -0.374 0.000 0.749 83 L CB -0.323 41.366 42.059 -0.617 0.000 0.893 83 L HN 0.080 nan 8.230 nan 0.000 0.432 84 L N -0.077 120.984 121.223 -0.270 0.000 2.017 84 L HA -0.238 4.102 4.340 0.001 0.000 0.208 84 L C 1.976 178.682 176.870 -0.275 0.000 1.073 84 L CA 1.947 56.620 54.840 -0.279 0.000 0.745 84 L CB -0.711 41.224 42.059 -0.207 0.000 0.894 84 L HN 0.198 nan 8.230 nan 0.000 0.432 85 D N -0.336 119.953 120.400 -0.185 0.000 2.221 85 D HA -0.161 4.479 4.640 0.001 0.000 0.204 85 D C 2.049 178.269 176.300 -0.134 0.000 0.982 85 D CA 1.160 55.078 54.000 -0.137 0.000 0.857 85 D CB -0.108 40.630 40.800 -0.104 0.000 0.934 85 D HN 0.402 nan 8.370 nan 0.000 0.475 86 R N -0.840 119.584 120.500 -0.125 0.000 2.317 86 R HA 0.290 4.630 4.340 0.001 0.000 0.208 86 R C 1.014 177.265 176.300 -0.082 0.000 0.914 86 R CA 0.492 56.556 56.100 -0.061 0.000 1.060 86 R CB 0.623 30.920 30.300 -0.006 0.000 1.015 86 R HN 0.129 nan 8.270 nan 0.000 0.498 87 G N 0.840 109.477 108.800 -0.271 0.000 2.131 87 G HA2 -0.220 3.740 3.960 0.001 0.000 0.201 87 G HA3 -0.220 3.740 3.960 0.001 0.000 0.201 87 G C -0.764 173.779 174.900 -0.596 0.000 1.000 87 G CA -0.558 44.210 45.100 -0.553 0.000 0.680 87 G HN 0.396 nan 8.290 nan 0.000 0.514 88 H N -0.117 118.655 119.070 -0.496 0.000 2.969 88 H HA 0.524 5.080 4.556 0.001 0.000 0.269 88 H C 0.760 175.892 175.328 -0.327 0.000 1.223 88 H CA -0.695 55.190 56.048 -0.272 0.000 1.400 88 H CB 0.047 29.697 29.762 -0.186 0.000 1.500 88 H HN 0.200 nan 8.280 nan 0.000 0.486 89 F N 1.212 121.207 119.950 0.075 0.000 2.789 89 F HA 0.091 4.618 4.527 0.000 0.000 0.300 89 F C 0.176 176.008 175.800 0.053 0.000 1.132 89 F CA -0.047 57.978 58.000 0.042 0.000 1.404 89 F CB 0.362 39.370 39.000 0.014 0.000 1.114 89 F HN 0.329 nan 8.300 nan 0.000 0.584 90 L N 0.209 121.573 121.223 0.236 0.000 2.264 90 L HA 0.307 4.647 4.340 0.001 0.000 0.289 90 L C 0.565 177.548 176.870 0.187 0.000 1.044 90 L CA -0.641 54.309 54.840 0.184 0.000 0.807 90 L CB 0.854 43.011 42.059 0.163 0.000 1.192 90 L HN -0.189 nan 8.230 nan 0.000 0.425 91 S N 1.907 117.681 115.700 0.125 0.000 2.558 91 S HA 0.556 5.026 4.470 0.001 0.000 0.291 91 S C 0.480 175.148 174.600 0.114 0.000 1.306 91 S CA 0.544 58.802 58.200 0.097 0.000 1.056 91 S CB 0.363 63.586 63.200 0.039 0.000 0.836 91 S HN 0.997 nan 8.310 nan 0.000 0.504 92 G N 1.368 110.223 108.800 0.091 0.000 2.327 92 G HA2 0.285 4.245 3.960 0.001 0.000 0.291 92 G HA3 0.285 4.245 3.960 0.001 0.000 0.291 92 G C -2.226 172.625 174.900 -0.082 0.000 1.290 92 G CA -1.130 43.976 45.100 0.009 0.000 0.857 92 G HN 0.587 nan 8.290 nan 0.000 0.520 93 W N 1.368 122.623 121.300 -0.075 0.000 2.416 93 W HA 0.653 5.313 4.660 0.000 0.000 0.318 93 W C 0.091 176.493 176.519 -0.195 0.000 1.150 93 W CA 0.028 57.327 57.345 -0.076 0.000 1.392 93 W CB 0.690 30.087 29.460 -0.104 0.000 1.311 93 W HN 0.484 nan 8.180 nan 0.000 0.436 94 H N 0.052 119.193 119.070 0.118 0.000 2.621 94 H HA 0.423 4.979 4.556 0.001 0.000 0.360 94 H C 0.254 175.625 175.328 0.071 0.000 1.163 94 H CA -1.023 55.063 56.048 0.064 0.000 1.194 94 H CB 1.563 31.295 29.762 -0.050 0.000 1.649 94 H HN 0.155 nan 8.280 nan 0.000 0.532 95 T N 1.856 116.517 114.554 0.177 0.000 2.856 95 T HA 0.567 4.918 4.350 0.001 0.000 0.292 95 T C 0.097 174.886 174.700 0.147 0.000 0.980 95 T CA -0.659 61.510 62.100 0.115 0.000 1.091 95 T CB -0.227 68.674 68.868 0.056 0.000 0.936 95 T HN 0.566 nan 8.240 nan 0.000 0.503 96 I N 1.110 121.742 120.570 0.103 0.000 3.170 96 I HA 0.646 4.816 4.170 0.001 0.000 0.312 96 I C -1.434 174.781 176.117 0.164 0.000 1.085 96 I CA -1.968 59.454 61.300 0.203 0.000 0.999 96 I CB 1.907 39.963 38.000 0.094 0.000 1.233 96 I HN 0.591 nan 8.210 nan 0.000 0.467 97 Y N 2.425 122.712 120.300 -0.022 0.000 2.328 97 Y HA 0.590 5.141 4.550 0.000 0.000 0.337 97 Y C -0.130 175.757 175.900 -0.023 0.000 0.966 97 Y CA -1.005 57.084 58.100 -0.018 0.000 1.136 97 Y CB 1.570 40.018 38.460 -0.019 0.000 1.170 97 Y HN 0.294 nan 8.280 nan 0.000 0.470 98 L N 5.028 126.289 121.223 0.063 0.000 2.466 98 L HA 0.210 4.550 4.340 0.001 0.000 0.257 98 L C -1.301 175.590 176.870 0.034 0.000 1.189 98 L CA -1.768 53.089 54.840 0.028 0.000 0.813 98 L CB 0.112 42.167 42.059 -0.006 0.000 1.118 98 L HN 0.396 nan 8.230 nan 0.000 0.471 99 P HA -0.252 nan 4.420 nan 0.000 0.219 99 P C 0.645 177.953 177.300 0.014 0.000 1.158 99 P CA 1.734 64.835 63.100 0.002 0.000 0.895 99 P CB -0.171 31.516 31.700 -0.023 0.000 0.792 100 D N -2.581 117.826 120.400 0.012 0.000 2.363 100 D HA -0.047 4.593 4.640 0.001 0.000 0.226 100 D C 0.751 177.069 176.300 0.030 0.000 1.020 100 D CA -0.184 53.826 54.000 0.018 0.000 0.892 100 D CB -1.242 39.566 40.800 0.014 0.000 0.900 100 D HN 0.197 nan 8.370 nan 0.000 0.531 101 C N -0.064 119.266 119.300 0.050 0.000 4.741 101 C HA -0.211 4.249 4.460 0.001 0.000 0.252 101 C C 0.652 175.668 174.990 0.044 0.000 1.314 101 C CA 0.281 59.358 59.018 0.098 0.000 1.567 101 C CB -2.587 25.211 27.740 0.098 0.000 1.662 101 C HN 0.687 nan 8.230 nan 0.000 0.684 102 R N 1.866 122.354 120.500 -0.020 0.000 2.389 102 R HA 0.418 4.758 4.340 0.001 0.000 0.295 102 R C -2.072 174.100 176.300 -0.214 0.000 1.075 102 R CA -0.656 55.390 56.100 -0.089 0.000 1.005 102 R CB 0.755 31.024 30.300 -0.052 0.000 0.987 102 R HN 0.402 nan 8.270 nan 0.000 0.452 103 P HA 0.075 nan 4.420 nan 0.000 0.271 103 P C -1.132 176.016 177.300 -0.253 0.000 1.216 103 P CA -0.130 62.653 63.100 -0.529 0.000 0.776 103 P CB 0.928 32.311 31.700 -0.528 0.000 0.881 104 L N 2.330 123.437 121.223 -0.192 0.000 2.562 104 L HA 0.251 4.591 4.340 0.001 0.000 0.266 104 L C -0.792 176.071 176.870 -0.013 0.000 0.949 104 L CA -0.304 54.489 54.840 -0.077 0.000 0.879 104 L CB 2.455 44.486 42.059 -0.046 0.000 1.278 104 L HN 0.280 nan 8.230 nan 0.000 0.404 105 T N 4.241 118.809 114.554 0.023 0.000 2.794 105 T HA 0.460 4.810 4.350 0.001 0.000 0.296 105 T C 0.082 174.945 174.700 0.272 0.000 0.949 105 T CA -0.168 62.008 62.100 0.127 0.000 1.101 105 T CB 1.010 69.927 68.868 0.082 0.000 0.905 105 T HN 0.468 nan 8.240 nan 0.000 0.516 106 V N 2.147 122.220 119.914 0.265 0.000 3.074 106 V HA 0.792 4.912 4.120 0.001 0.000 0.314 106 V C -0.720 175.206 176.094 -0.280 0.000 1.117 106 V CA -1.473 60.886 62.300 0.097 0.000 1.014 106 V CB 1.835 33.667 31.823 0.017 0.000 1.057 106 V HN 0.618 nan 8.190 nan 0.000 0.438 107 L N 2.584 123.267 121.223 -0.900 0.000 2.276 107 L HA 0.658 4.999 4.340 0.001 0.000 0.286 107 L C -0.286 176.361 176.870 -0.372 0.000 1.061 107 L CA 0.283 54.485 54.840 -1.063 0.000 0.807 107 L CB 0.382 41.639 42.059 -1.336 0.000 1.177 107 L HN 0.933 nan 8.230 nan 0.000 0.429 108 c N 4.124 122.605 118.600 -0.199 0.000 2.264 108 c HA 0.350 4.920 4.570 0.001 0.000 0.324 108 c C -0.118 173.947 174.090 -0.041 0.000 1.267 108 c CA -0.830 55.449 56.329 -0.084 0.000 1.618 108 c CB 0.418 42.857 42.510 -0.117 0.000 2.278 108 c HN 0.743 nan 8.230 nan 0.000 0.499 109 D N 3.983 124.391 120.400 0.013 0.000 2.393 109 D HA 0.188 4.828 4.640 0.001 0.000 0.232 109 D C 0.720 177.080 176.300 0.100 0.000 1.192 109 D CA -0.229 53.799 54.000 0.046 0.000 0.882 109 D CB 0.643 41.466 40.800 0.039 0.000 1.038 109 D HN 0.353 nan 8.370 nan 0.000 0.499 110 M N 2.478 122.114 119.600 0.060 0.000 2.495 110 M HA 0.082 4.563 4.480 0.001 0.000 0.237 110 M C 0.918 177.270 176.300 0.086 0.000 1.131 110 M CA 0.294 55.632 55.300 0.063 0.000 1.032 110 M CB -0.247 32.389 32.600 0.060 0.000 1.513 110 M HN 0.370 nan 8.290 nan 0.000 0.488 111 D N 0.157 120.598 120.400 0.068 0.000 2.490 111 D HA 0.011 4.652 4.640 0.001 0.000 0.244 111 D C 0.004 176.315 176.300 0.019 0.000 0.979 111 D CA 0.661 54.681 54.000 0.033 0.000 0.924 111 D CB 0.615 41.410 40.800 -0.008 0.000 1.075 111 D HN 0.068 nan 8.370 nan 0.000 0.488 112 T N 1.159 115.720 114.554 0.011 0.000 2.888 112 T HA 0.084 4.434 4.350 0.001 0.000 0.301 112 T C -0.251 174.507 174.700 0.097 0.000 1.001 112 T CA 0.261 62.327 62.100 -0.057 0.000 1.147 112 T CB 0.821 69.561 68.868 -0.213 0.000 0.931 112 T HN 0.236 nan 8.240 nan 0.000 0.541 113 D N 1.803 122.206 120.400 0.005 0.000 2.697 113 D HA -0.208 4.432 4.640 0.001 0.000 0.235 113 D C 1.225 177.635 176.300 0.183 0.000 1.167 113 D CA 1.972 56.015 54.000 0.071 0.000 0.656 113 D CB -1.315 39.513 40.800 0.048 0.000 1.025 113 D HN 1.107 nan 8.370 nan 0.000 0.419 114 G N -1.108 107.748 108.800 0.093 0.000 2.268 114 G HA2 0.074 4.034 3.960 0.001 0.000 0.240 114 G HA3 0.074 4.034 3.960 0.001 0.000 0.240 114 G C 1.429 176.357 174.900 0.048 0.000 1.010 114 G CA 0.756 45.889 45.100 0.054 0.000 0.618 114 G HN 1.940 nan 8.290 nan 0.000 0.516 115 G N -1.178 107.702 108.800 0.134 0.000 2.814 115 G HA2 0.481 4.441 3.960 0.001 0.000 0.677 115 G HA3 0.481 4.441 3.960 0.001 0.000 0.677 115 G C 1.404 176.225 174.900 -0.131 0.000 1.429 115 G CA 1.105 46.268 45.100 0.104 0.000 0.868 115 G HN 2.623 nan 8.290 nan 0.000 0.553 116 G N -1.923 106.809 108.800 -0.113 0.000 2.135 116 G HA2 -0.037 3.924 3.960 0.001 0.000 0.183 116 G HA3 -0.037 3.924 3.960 0.001 0.000 0.183 116 G C 0.159 174.879 174.900 -0.299 0.000 1.004 116 G CA 0.635 45.587 45.100 -0.247 0.000 0.677 116 G HN 1.511 nan 8.290 nan 0.000 0.512 117 W N 0.825 122.078 121.300 -0.079 0.000 2.417 117 W HA 0.624 5.284 4.660 0.000 0.000 0.317 117 W C 0.560 177.035 176.519 -0.074 0.000 1.121 117 W CA -0.491 56.815 57.345 -0.066 0.000 1.208 117 W CB 1.298 30.715 29.460 -0.072 0.000 1.253 117 W HN 0.052 nan 8.180 nan 0.000 0.533 118 T N 2.847 117.515 114.554 0.190 0.000 2.771 118 T HA 0.348 4.698 4.350 0.001 0.000 0.291 118 T C -0.292 174.486 174.700 0.130 0.000 0.954 118 T CA -0.591 61.573 62.100 0.107 0.000 1.045 118 T CB 0.689 69.613 68.868 0.093 0.000 0.917 118 T HN 0.091 nan 8.240 nan 0.000 0.484 119 V N 5.552 125.492 119.914 0.044 0.000 2.406 119 V HA 0.267 4.387 4.120 0.001 0.000 0.272 119 V C 0.527 176.689 176.094 0.113 0.000 1.043 119 V CA -0.417 61.878 62.300 -0.008 0.000 0.915 119 V CB 0.283 32.083 31.823 -0.038 0.000 0.988 119 V HN 0.975 nan 8.190 nan 0.000 0.466 120 F N 1.561 121.500 119.950 -0.017 0.000 2.704 120 F HA 0.484 5.011 4.527 0.001 0.000 0.304 120 F C 0.514 176.166 175.800 -0.247 0.000 1.094 120 F CA -0.086 57.863 58.000 -0.084 0.000 1.275 120 F CB 0.371 39.239 39.000 -0.221 0.000 1.073 120 F HN 0.424 nan 8.300 nan 0.000 0.586 121 Q N 1.874 121.323 119.800 -0.584 0.000 2.284 121 Q HA 0.432 4.772 4.340 0.001 0.000 0.269 121 Q C -1.700 173.970 176.000 -0.550 0.000 1.026 121 Q CA -0.537 55.003 55.803 -0.438 0.000 0.831 121 Q CB 2.776 31.462 28.738 -0.086 0.000 1.322 121 Q HN 0.525 nan 8.270 nan 0.000 0.419 122 R N 2.774 122.876 120.500 -0.663 0.000 2.538 122 R HA 0.516 4.856 4.340 0.001 0.000 0.292 122 R C -1.313 174.864 176.300 -0.206 0.000 1.008 122 R CA -0.473 55.357 56.100 -0.450 0.000 0.896 122 R CB 1.076 31.061 30.300 -0.525 0.000 1.187 122 R HN 0.459 nan 8.270 nan 0.000 0.440 123 R N 3.362 123.785 120.500 -0.129 0.000 2.670 123 R HA 0.496 4.836 4.340 0.001 0.000 0.289 123 R C -0.522 175.812 176.300 0.057 0.000 0.965 123 R CA -0.774 55.302 56.100 -0.041 0.000 0.899 123 R CB 2.074 32.347 30.300 -0.045 0.000 1.173 123 R HN 0.507 nan 8.270 nan 0.000 0.456 124 V N 0.533 120.495 119.914 0.081 0.000 3.188 124 V HA -0.032 4.088 4.120 0.001 0.000 0.258 124 V C -0.017 176.083 176.094 0.010 0.000 1.702 124 V CA 0.867 63.205 62.300 0.064 0.000 1.020 124 V CB 0.663 32.508 31.823 0.036 0.000 0.884 124 V HN 0.854 nan 8.190 nan 0.000 0.399 125 D N -1.184 119.048 120.400 -0.280 0.000 2.411 125 D HA 0.186 4.826 4.640 0.001 0.000 0.374 125 D C 1.356 177.134 176.300 -0.870 0.000 1.187 125 D CA 0.919 54.684 54.000 -0.392 0.000 0.928 125 D CB 0.237 40.964 40.800 -0.121 0.000 1.402 125 D HN 0.617 nan 8.370 nan 0.000 0.478 126 G N 0.804 108.848 108.800 -1.259 0.000 2.143 126 G HA2 -0.341 3.619 3.960 0.001 0.000 0.248 126 G HA3 -0.341 3.619 3.960 0.001 0.000 0.248 126 G C 1.151 175.930 174.900 -0.202 0.000 0.991 126 G CA 1.102 45.696 45.100 -0.844 0.000 0.689 126 G HN 0.911 nan 8.290 nan 0.000 0.522 127 S N -1.833 113.796 115.700 -0.117 0.000 2.453 127 S HA 0.352 4.822 4.470 0.001 0.000 0.231 127 S C 0.921 175.581 174.600 0.100 0.000 1.005 127 S CA 1.041 59.247 58.200 0.009 0.000 0.949 127 S CB 0.527 63.740 63.200 0.023 0.000 0.774 127 S HN 0.910 nan 8.310 nan 0.000 0.510 128 V N 2.583 122.616 119.914 0.197 0.000 2.459 128 V HA 0.386 4.507 4.120 0.001 0.000 0.295 128 V C -0.590 175.739 176.094 0.392 0.000 1.029 128 V CA -0.991 61.480 62.300 0.286 0.000 0.874 128 V CB 1.652 33.692 31.823 0.362 0.000 0.985 128 V HN 0.252 nan 8.190 nan 0.000 0.438 129 D N 2.667 123.211 120.400 0.240 0.000 2.371 129 D HA 0.162 4.803 4.640 0.001 0.000 0.256 129 D C 0.070 176.493 176.300 0.204 0.000 1.193 129 D CA 0.280 54.416 54.000 0.227 0.000 0.881 129 D CB 0.767 41.624 40.800 0.095 0.000 1.143 129 D HN 0.376 nan 8.370 nan 0.000 0.473 130 F N 2.588 122.680 119.950 0.237 0.000 2.678 130 F HA 0.121 4.648 4.527 0.000 0.000 0.305 130 F C 0.373 176.365 175.800 0.319 0.000 1.090 130 F CA -0.475 57.726 58.000 0.335 0.000 1.272 130 F CB 0.013 39.268 39.000 0.424 0.000 1.060 130 F HN 0.390 nan 8.300 nan 0.000 0.576 131 Y N 3.310 123.748 120.300 0.230 0.000 2.570 131 Y HA 0.364 4.914 4.550 0.000 0.000 0.336 131 Y C 0.101 176.043 175.900 0.071 0.000 1.284 131 Y CA -0.853 57.343 58.100 0.160 0.000 1.761 131 Y CB -0.703 37.824 38.460 0.111 0.000 1.724 131 Y HN -0.189 nan 8.280 nan 0.000 0.455 132 R N 1.856 122.315 120.500 -0.068 0.000 2.902 132 R HA 0.285 4.625 4.340 0.001 0.000 0.258 132 R C -0.356 175.915 176.300 -0.049 0.000 1.071 132 R CA -0.853 55.121 56.100 -0.209 0.000 1.024 132 R CB 0.719 30.669 30.300 -0.583 0.000 1.184 132 R HN 0.595 nan 8.270 nan 0.000 0.492 133 D N -0.795 119.569 120.400 -0.059 0.000 2.411 133 D HA -0.036 4.604 4.640 0.001 0.000 0.251 133 D C 1.045 177.486 176.300 0.235 0.000 1.201 133 D CA -0.572 53.471 54.000 0.072 0.000 0.996 133 D CB 0.576 41.401 40.800 0.042 0.000 1.101 133 D HN 0.479 nan 8.370 nan 0.000 0.504 134 W N 0.602 121.962 121.300 0.100 0.000 2.302 134 W HA -0.314 4.346 4.660 0.001 0.000 0.320 134 W C 1.876 178.493 176.519 0.164 0.000 1.241 134 W CA 2.591 60.035 57.345 0.165 0.000 1.264 134 W CB -0.471 29.070 29.460 0.136 0.000 1.154 134 W HN 0.557 nan 8.180 nan 0.000 0.483 135 A N 0.122 123.112 122.820 0.283 0.000 1.940 135 A HA -0.218 4.102 4.320 0.001 0.000 0.219 135 A C 1.911 179.528 177.584 0.055 0.000 1.176 135 A CA 2.593 54.725 52.037 0.158 0.000 0.631 135 A CB -1.197 17.890 19.000 0.145 0.000 0.814 135 A HN 0.348 nan 8.150 nan 0.000 0.446 136 T N -1.813 112.758 114.554 0.028 0.000 2.770 136 T HA -0.078 4.273 4.350 0.001 0.000 0.263 136 T C 1.709 176.419 174.700 0.016 0.000 1.039 136 T CA 1.456 63.530 62.100 -0.044 0.000 1.142 136 T CB -0.407 68.316 68.868 -0.243 0.000 0.868 136 T HN 0.526 nan 8.240 nan 0.000 0.435 137 Y N 1.606 121.882 120.300 -0.040 0.000 2.352 137 Y HA -0.022 4.528 4.550 0.001 0.000 0.292 137 Y C 2.479 178.271 175.900 -0.181 0.000 1.136 137 Y CA 0.986 59.049 58.100 -0.062 0.000 1.227 137 Y CB -0.072 38.245 38.460 -0.239 0.000 0.991 137 Y HN 0.107 nan 8.280 nan 0.000 0.545 138 K N 0.727 121.024 120.400 -0.171 0.000 2.025 138 K HA -0.234 4.086 4.320 0.001 0.000 0.207 138 K C 1.968 178.527 176.600 -0.068 0.000 1.049 138 K CA 1.884 58.028 56.287 -0.238 0.000 0.933 138 K CB -0.132 32.292 32.500 -0.127 0.000 0.714 138 K HN 0.492 nan 8.250 nan 0.000 0.438 139 Q N -0.450 119.359 119.800 0.015 0.000 2.402 139 Q HA 0.164 4.504 4.340 0.001 0.000 0.206 139 Q C 0.301 176.337 176.000 0.061 0.000 0.919 139 Q CA 0.498 56.323 55.803 0.038 0.000 0.923 139 Q CB 0.599 29.363 28.738 0.043 0.000 1.048 139 Q HN 0.320 nan 8.270 nan 0.000 0.515 140 G N 1.098 109.980 108.800 0.136 0.000 2.619 140 G HA2 0.071 4.032 3.960 0.001 0.000 0.686 140 G HA3 0.071 4.032 3.960 0.001 0.000 0.686 140 G C -0.734 174.283 174.900 0.195 0.000 1.256 140 G CA -0.484 44.702 45.100 0.143 0.000 0.826 140 G HN 0.631 nan 8.290 nan 0.000 0.619 141 F N -1.598 118.355 119.950 0.005 0.000 2.770 141 F HA 0.869 5.397 4.527 0.000 0.000 0.313 141 F C 0.593 176.387 175.800 -0.010 0.000 1.154 141 F CA 0.211 58.167 58.000 -0.072 0.000 0.923 141 F CB 0.997 39.874 39.000 -0.206 0.000 1.301 141 F HN 2.548 nan 8.300 nan 0.000 0.449 142 G N 0.795 109.690 108.800 0.159 0.000 2.384 142 G HA2 0.431 4.392 3.960 0.001 0.000 0.204 142 G HA3 0.431 4.392 3.960 0.001 0.000 0.204 142 G C -1.321 173.636 174.900 0.096 0.000 1.237 142 G CA -0.365 44.822 45.100 0.145 0.000 1.060 142 G HN 2.000 nan 8.290 nan 0.000 0.514 143 S N -1.206 114.577 115.700 0.139 0.000 2.547 143 S HA 0.620 5.090 4.470 0.001 0.000 0.281 143 S C 1.164 175.766 174.600 0.003 0.000 1.118 143 S CA 0.144 58.357 58.200 0.021 0.000 0.947 143 S CB 1.723 64.948 63.200 0.042 0.000 1.053 143 S HN 0.817 nan 8.310 nan 0.000 0.482 144 R N 2.166 122.474 120.500 -0.320 0.000 2.200 144 R HA -0.029 4.311 4.340 0.001 0.000 0.234 144 R C 1.054 177.373 176.300 0.031 0.000 1.127 144 R CA 0.995 56.774 56.100 -0.536 0.000 0.989 144 R CB -0.328 29.121 30.300 -1.419 0.000 0.869 144 R HN 0.502 nan 8.270 nan 0.000 0.459 145 L N -0.869 120.361 121.223 0.012 0.000 2.478 145 L HA 0.068 4.408 4.340 0.001 0.000 0.223 145 L C 1.358 178.334 176.870 0.176 0.000 1.140 145 L CA 1.193 56.092 54.840 0.097 0.000 0.842 145 L CB -0.710 41.372 42.059 0.037 0.000 0.953 145 L HN 0.277 nan 8.230 nan 0.000 0.452 146 G N -1.537 107.411 108.800 0.246 0.000 3.400 146 G HA2 0.223 4.183 3.960 0.001 0.000 0.167 146 G HA3 0.223 4.183 3.960 0.001 0.000 0.167 146 G C -0.671 174.443 174.900 0.357 0.000 1.196 146 G CA -0.447 44.803 45.100 0.250 0.000 1.174 146 G HN 0.144 nan 8.290 nan 0.000 0.681 147 E N -0.041 120.344 120.200 0.308 0.000 2.319 147 E HA 0.569 4.919 4.350 0.001 0.000 0.268 147 E C -1.052 175.836 176.600 0.481 0.000 1.050 147 E CA -0.217 56.382 56.400 0.331 0.000 0.878 147 E CB 1.543 31.468 29.700 0.374 0.000 1.066 147 E HN 0.500 nan 8.360 nan 0.000 0.406 148 F N -1.510 118.653 119.950 0.356 0.000 2.769 148 F HA 0.389 4.916 4.527 0.000 0.000 0.313 148 F C -2.104 173.788 175.800 0.153 0.000 1.146 148 F CA -1.280 56.785 58.000 0.108 0.000 0.934 148 F CB 0.994 40.053 39.000 0.099 0.000 1.283 148 F HN 0.527 nan 8.300 nan 0.000 0.443 149 W N 6.024 127.111 121.300 -0.354 0.000 2.532 149 W HA 0.396 5.056 4.660 0.000 0.000 0.321 149 W C -0.323 176.216 176.519 0.033 0.000 1.037 149 W CA -0.932 56.287 57.345 -0.210 0.000 1.220 149 W CB 2.078 31.124 29.460 -0.690 0.000 1.361 149 W HN 0.895 nan 8.180 nan 0.000 0.468 150 L N 5.020 126.170 121.223 -0.121 0.000 2.362 150 L HA 0.068 4.408 4.340 0.001 0.000 0.219 150 L C 0.872 177.655 176.870 -0.144 0.000 1.134 150 L CA 1.892 56.717 54.840 -0.025 0.000 0.807 150 L CB -0.484 41.604 42.059 0.047 0.000 0.927 150 L HN 0.746 nan 8.230 nan 0.000 0.447 151 G N -0.685 107.935 108.800 -0.299 0.000 2.911 151 G HA2 -0.217 3.744 3.960 0.001 0.000 0.686 151 G HA3 -0.217 3.744 3.960 0.001 0.000 0.686 151 G C -0.038 174.771 174.900 -0.151 0.000 1.136 151 G CA -0.213 44.873 45.100 -0.024 0.000 0.764 151 G HN 0.120 nan 8.290 nan 0.000 0.626 152 N N 0.562 119.151 118.700 -0.185 0.000 2.244 152 N HA -0.059 4.681 4.740 0.001 0.000 0.183 152 N C 1.687 177.000 175.510 -0.329 0.000 1.016 152 N CA 1.382 54.106 53.050 -0.544 0.000 0.866 152 N CB -0.066 37.485 38.487 -1.560 0.000 0.980 152 N HN 0.635 nan 8.380 nan 0.000 0.430 153 D N 0.931 121.246 120.400 -0.141 0.000 2.097 153 D HA -0.081 4.559 4.640 0.001 0.000 0.195 153 D C 1.455 177.800 176.300 0.075 0.000 0.989 153 D CA 0.830 54.887 54.000 0.095 0.000 0.827 153 D CB -0.289 40.572 40.800 0.102 0.000 0.966 153 D HN 0.213 nan 8.370 nan 0.000 0.456 154 N N 0.612 119.305 118.700 -0.011 0.000 2.120 154 N HA -0.081 4.659 4.740 0.001 0.000 0.188 154 N C 2.107 177.580 175.510 -0.061 0.000 1.024 154 N CA 0.441 53.474 53.050 -0.028 0.000 0.852 154 N CB -0.252 38.209 38.487 -0.043 0.000 1.003 154 N HN 0.301 nan 8.380 nan 0.000 0.424 155 I N 0.396 120.885 120.570 -0.135 0.000 2.394 155 I HA -0.234 3.937 4.170 0.001 0.000 0.251 155 I C 2.433 178.493 176.117 -0.096 0.000 1.136 155 I CA 0.939 62.111 61.300 -0.214 0.000 1.425 155 I CB -0.329 37.407 38.000 -0.440 0.000 1.079 155 I HN 0.300 nan 8.210 nan 0.000 0.425 156 H N 1.585 120.603 119.070 -0.088 0.000 2.307 156 H HA -0.105 4.452 4.556 0.001 0.000 0.303 156 H C 2.294 177.608 175.328 -0.023 0.000 1.073 156 H CA 1.534 57.566 56.048 -0.028 0.000 1.338 156 H CB 0.168 29.976 29.762 0.077 0.000 1.389 156 H HN 0.276 nan 8.280 nan 0.000 0.503 157 A N 1.596 124.348 122.820 -0.114 0.000 1.927 157 A HA -0.196 4.124 4.320 0.001 0.000 0.220 157 A C 2.751 180.239 177.584 -0.159 0.000 1.185 157 A CA 1.853 53.799 52.037 -0.153 0.000 0.639 157 A CB -1.094 17.891 19.000 -0.025 0.000 0.820 157 A HN 0.476 nan 8.150 nan 0.000 0.451 158 L N -0.667 120.494 121.223 -0.104 0.000 2.141 158 L HA -0.103 4.237 4.340 0.001 0.000 0.209 158 L C 2.475 179.303 176.870 -0.069 0.000 1.094 158 L CA 1.670 56.472 54.840 -0.062 0.000 0.763 158 L CB -0.250 41.798 42.059 -0.019 0.000 0.908 158 L HN 0.673 nan 8.230 nan 0.000 0.437 159 T N -4.736 109.746 114.554 -0.119 0.000 3.054 159 T HA 0.311 4.661 4.350 0.001 0.000 0.255 159 T C 1.756 176.363 174.700 -0.155 0.000 1.035 159 T CA 0.330 62.369 62.100 -0.102 0.000 0.941 159 T CB 0.335 69.141 68.868 -0.103 0.000 1.026 159 T HN 0.182 nan 8.240 nan 0.000 0.533 160 A N 3.171 125.832 122.820 -0.265 0.000 1.883 160 A HA -0.284 4.036 4.320 0.001 0.000 0.232 160 A C 1.820 179.331 177.584 -0.121 0.000 1.671 160 A CA 2.178 54.052 52.037 -0.272 0.000 0.748 160 A CB -0.990 17.842 19.000 -0.280 0.000 0.850 160 A HN 0.741 nan 8.150 nan 0.000 0.488 161 Q N 0.670 120.419 119.800 -0.085 0.000 3.006 161 Q HA 0.365 4.705 4.340 0.001 0.000 0.260 161 Q C 0.341 176.319 176.000 -0.036 0.000 1.356 161 Q CA 0.139 55.914 55.803 -0.047 0.000 1.070 161 Q CB -1.109 27.608 28.738 -0.035 0.000 1.507 161 Q HN 0.569 nan 8.270 nan 0.000 0.568 162 G N 2.579 111.356 108.800 -0.038 0.000 2.452 162 G HA2 -0.010 3.950 3.960 0.001 0.000 0.290 162 G HA3 -0.010 3.950 3.960 0.001 0.000 0.290 162 G C 0.217 175.119 174.900 0.003 0.000 0.717 162 G CA 0.345 45.432 45.100 -0.022 0.000 1.967 162 G HN 0.603 nan 8.290 nan 0.000 0.471 163 T N -0.957 113.603 114.554 0.009 0.000 3.091 163 T HA 0.294 4.645 4.350 0.001 0.000 0.277 163 T C 0.923 175.642 174.700 0.031 0.000 0.996 163 T CA 0.111 62.221 62.100 0.016 0.000 0.897 163 T CB 0.445 69.312 68.868 -0.002 0.000 1.109 163 T HN 0.622 nan 8.240 nan 0.000 0.534 164 S N 2.039 117.775 115.700 0.060 0.000 2.475 164 S HA 0.585 5.055 4.470 0.001 0.000 0.298 164 S C -0.356 174.356 174.600 0.187 0.000 1.119 164 S CA -0.960 57.295 58.200 0.091 0.000 1.085 164 S CB 1.715 64.967 63.200 0.088 0.000 1.028 164 S HN 0.516 nan 8.310 nan 0.000 0.489 165 E N 2.209 122.525 120.200 0.192 0.000 2.250 165 E HA 0.617 4.968 4.350 0.001 0.000 0.265 165 E C -1.147 175.702 176.600 0.415 0.000 1.033 165 E CA -1.061 55.515 56.400 0.293 0.000 0.888 165 E CB 0.951 30.801 29.700 0.249 0.000 1.151 165 E HN 0.510 nan 8.360 nan 0.000 0.412 166 L N 0.995 122.445 121.223 0.379 0.000 2.329 166 L HA 0.488 4.828 4.340 0.001 0.000 0.279 166 L C -0.660 176.308 176.870 0.164 0.000 1.014 166 L CA -0.480 54.499 54.840 0.232 0.000 0.814 166 L CB 1.584 43.669 42.059 0.043 0.000 1.257 166 L HN 0.636 nan 8.230 nan 0.000 0.424 167 R N 2.204 122.633 120.500 -0.119 0.000 2.670 167 R HA 0.708 5.048 4.340 0.001 0.000 0.289 167 R C -1.390 174.741 176.300 -0.283 0.000 0.965 167 R CA -0.502 55.398 56.100 -0.333 0.000 0.899 167 R CB 1.940 31.646 30.300 -0.991 0.000 1.173 167 R HN 0.722 nan 8.270 nan 0.000 0.456 168 T N 2.630 117.060 114.554 -0.207 0.000 2.815 168 T HA 0.298 4.649 4.350 0.001 0.000 0.289 168 T C -1.308 173.201 174.700 -0.318 0.000 1.000 168 T CA -0.767 61.175 62.100 -0.264 0.000 0.958 168 T CB 1.151 69.840 68.868 -0.299 0.000 0.944 168 T HN 0.396 nan 8.240 nan 0.000 0.442 169 D N 3.475 123.695 120.400 -0.300 0.000 2.408 169 D HA 0.450 5.091 4.640 0.001 0.000 0.243 169 D C -0.508 175.618 176.300 -0.290 0.000 1.075 169 D CA -0.335 53.536 54.000 -0.214 0.000 0.832 169 D CB 2.001 42.775 40.800 -0.045 0.000 1.162 169 D HN 0.369 nan 8.370 nan 0.000 0.515 170 L N 1.537 122.507 121.223 -0.421 0.000 2.341 170 L HA 0.575 4.915 4.340 0.001 0.000 0.278 170 L C -0.387 176.363 176.870 -0.199 0.000 1.005 170 L CA -1.062 53.465 54.840 -0.522 0.000 0.818 170 L CB 2.143 43.478 42.059 -1.206 0.000 1.259 170 L HN -0.053 nan 8.230 nan 0.000 0.418 171 V N 1.082 120.984 119.914 -0.020 0.000 2.540 171 V HA 0.331 4.452 4.120 0.001 0.000 0.302 171 V C -0.463 175.734 176.094 0.173 0.000 1.035 171 V CA -0.765 61.594 62.300 0.099 0.000 0.873 171 V CB 1.832 33.686 31.823 0.053 0.000 0.992 171 V HN 0.853 nan 8.190 nan 0.000 0.428 172 D N 2.589 123.111 120.400 0.203 0.000 2.478 172 D HA 0.238 4.878 4.640 0.001 0.000 0.274 172 D C 0.464 176.812 176.300 0.080 0.000 1.234 172 D CA -0.567 53.569 54.000 0.226 0.000 1.069 172 D CB 0.592 41.478 40.800 0.143 0.000 1.113 172 D HN 0.270 nan 8.370 nan 0.000 0.571 173 F N -1.098 118.996 119.950 0.239 0.000 2.811 173 F HA 0.161 4.688 4.527 0.000 0.000 0.301 173 F C 1.569 177.441 175.800 0.120 0.000 1.151 173 F CA 0.258 58.352 58.000 0.157 0.000 1.412 173 F CB 0.088 39.158 39.000 0.116 0.000 1.113 173 F HN 0.324 nan 8.300 nan 0.000 0.579 174 E N -0.405 119.934 120.200 0.232 0.000 2.558 174 E HA 0.013 4.363 4.350 0.001 0.000 0.205 174 E C -0.431 176.226 176.600 0.095 0.000 1.006 174 E CA -0.009 56.477 56.400 0.145 0.000 0.961 174 E CB 0.179 29.947 29.700 0.114 0.000 1.044 174 E HN 0.113 nan 8.360 nan 0.000 0.465 175 D N 1.334 121.784 120.400 0.083 0.000 2.870 175 D HA -0.150 4.490 4.640 0.001 0.000 0.228 175 D C -0.738 175.608 176.300 0.077 0.000 1.147 175 D CA 0.644 54.681 54.000 0.061 0.000 0.757 175 D CB -1.283 39.545 40.800 0.047 0.000 1.091 175 D HN 0.281 nan 8.370 nan 0.000 0.429 176 N N 0.726 119.477 118.700 0.085 0.000 2.434 176 N HA 0.197 4.937 4.740 0.001 0.000 0.272 176 N C -0.241 175.348 175.510 0.131 0.000 1.040 176 N CA -0.299 52.806 53.050 0.091 0.000 0.956 176 N CB 1.014 39.529 38.487 0.047 0.000 1.108 176 N HN 0.196 nan 8.380 nan 0.000 0.481 177 Y N 2.139 122.444 120.300 0.007 0.000 2.308 177 Y HA 0.223 4.774 4.550 0.001 0.000 0.329 177 Y C -0.349 175.558 175.900 0.013 0.000 1.111 177 Y CA -0.136 57.961 58.100 -0.004 0.000 1.179 177 Y CB 0.778 39.225 38.460 -0.022 0.000 1.201 177 Y HN 0.447 nan 8.280 nan 0.000 0.483 178 Q N 5.751 125.134 119.800 -0.696 0.000 2.553 178 Q HA 0.624 4.964 4.340 0.001 0.000 0.293 178 Q C -1.739 173.775 176.000 -0.809 0.000 1.038 178 Q CA -0.980 54.415 55.803 -0.679 0.000 0.777 178 Q CB 2.984 31.496 28.738 -0.377 0.000 1.487 178 Q HN 0.699 nan 8.270 nan 0.000 0.426 179 F N -1.757 117.747 119.950 -0.744 0.000 2.779 179 F HA 0.935 5.463 4.527 0.001 0.000 0.316 179 F C -2.086 173.458 175.800 -0.427 0.000 1.164 179 F CA -1.084 56.539 58.000 -0.628 0.000 0.924 179 F CB 1.016 39.695 39.000 -0.535 0.000 1.348 179 F HN 0.704 nan 8.300 nan 0.000 0.467 180 A N 1.804 124.472 122.820 -0.253 0.000 2.547 180 A HA 0.717 5.038 4.320 0.001 0.000 0.297 180 A C -1.889 175.654 177.584 -0.069 0.000 1.056 180 A CA -0.863 51.044 52.037 -0.216 0.000 0.688 180 A CB 2.011 21.001 19.000 -0.016 0.000 1.282 180 A HN 0.959 nan 8.150 nan 0.000 0.400 181 K N 1.611 121.834 120.400 -0.294 0.000 2.397 181 K HA 0.659 4.979 4.320 0.001 0.000 0.253 181 K C -1.943 174.354 176.600 -0.505 0.000 0.932 181 K CA -0.386 55.775 56.287 -0.210 0.000 0.795 181 K CB 1.178 33.657 32.500 -0.036 0.000 1.159 181 K HN 0.672 nan 8.250 nan 0.000 0.424 182 Y N 1.519 121.874 120.300 0.091 0.000 2.487 182 Y HA 0.312 4.863 4.550 0.000 0.000 0.337 182 Y C 1.214 177.191 175.900 0.128 0.000 1.076 182 Y CA -0.880 57.296 58.100 0.128 0.000 1.115 182 Y CB 1.745 40.334 38.460 0.215 0.000 1.235 182 Y HN 0.628 nan 8.280 nan 0.000 0.468 183 R N 1.047 121.703 120.500 0.260 0.000 2.090 183 R HA -0.001 4.340 4.340 0.001 0.000 0.228 183 R C -0.193 176.223 176.300 0.193 0.000 1.110 183 R CA 1.251 57.456 56.100 0.175 0.000 0.973 183 R CB 0.072 30.448 30.300 0.128 0.000 0.869 183 R HN 0.685 nan 8.270 nan 0.000 0.440 184 S N -1.950 113.888 115.700 0.230 0.000 2.564 184 S HA 0.564 5.034 4.470 0.001 0.000 0.274 184 S C -1.162 173.600 174.600 0.271 0.000 1.124 184 S CA -0.938 57.384 58.200 0.204 0.000 0.869 184 S CB 1.780 65.052 63.200 0.120 0.000 1.105 184 S HN 0.157 nan 8.310 nan 0.000 0.472 185 F N 1.077 121.060 119.950 0.055 0.000 2.651 185 F HA 0.725 5.253 4.527 0.001 0.000 0.329 185 F C -1.237 174.550 175.800 -0.021 0.000 1.186 185 F CA -0.336 57.666 58.000 0.004 0.000 1.046 185 F CB 1.399 40.433 39.000 0.056 0.000 1.296 185 F HN 0.947 nan 8.300 nan 0.000 0.497 186 K N 5.880 125.828 120.400 -0.752 0.000 2.501 186 K HA 0.716 5.037 4.320 0.001 0.000 0.252 186 K C -1.938 174.282 176.600 -0.634 0.000 0.934 186 K CA -0.910 55.037 56.287 -0.565 0.000 0.797 186 K CB 2.278 34.639 32.500 -0.233 0.000 1.270 186 K HN 0.626 nan 8.250 nan 0.000 0.431 187 V N 1.522 121.188 119.914 -0.414 0.000 2.495 187 V HA 0.865 4.986 4.120 0.001 0.000 0.298 187 V C 0.033 176.214 176.094 0.145 0.000 1.031 187 V CA -0.445 61.782 62.300 -0.122 0.000 0.871 187 V CB 1.073 32.912 31.823 0.025 0.000 0.988 187 V HN 0.940 nan 8.190 nan 0.000 0.432 188 A N 4.300 127.187 122.820 0.112 0.000 2.325 188 A HA 0.510 4.830 4.320 0.001 0.000 0.260 188 A C 0.359 177.845 177.584 -0.164 0.000 1.133 188 A CA 0.413 52.491 52.037 0.070 0.000 0.801 188 A CB -0.107 18.899 19.000 0.010 0.000 1.092 188 A HN 1.274 nan 8.150 nan 0.000 0.504 189 D N -1.441 118.652 120.400 -0.511 0.000 2.451 189 D HA 0.105 4.745 4.640 0.001 0.000 0.259 189 D C 0.822 176.746 176.300 -0.627 0.000 1.201 189 D CA 0.028 53.575 54.000 -0.756 0.000 1.028 189 D CB 0.178 40.552 40.800 -0.710 0.000 1.095 189 D HN 0.638 nan 8.370 nan 0.000 0.539 190 E N -0.571 119.180 120.200 -0.748 0.000 2.118 190 E HA -0.263 4.088 4.350 0.001 0.000 0.195 190 E C 1.988 178.395 176.600 -0.322 0.000 0.992 190 E CA 1.317 57.235 56.400 -0.804 0.000 0.804 190 E CB -0.297 29.195 29.700 -0.346 0.000 0.741 190 E HN 0.546 nan 8.360 nan 0.000 0.458 191 A N 1.301 123.994 122.820 -0.211 0.000 1.892 191 A HA -0.224 4.096 4.320 0.001 0.000 0.218 191 A C 1.460 178.986 177.584 -0.096 0.000 1.188 191 A CA 1.779 53.748 52.037 -0.113 0.000 0.631 191 A CB -0.426 18.525 19.000 -0.082 0.000 0.822 191 A HN 0.330 nan 8.150 nan 0.000 0.447 192 E N 0.185 120.317 120.200 -0.114 0.000 2.304 192 E HA 0.202 4.553 4.350 0.001 0.000 0.212 192 E C -0.814 175.773 176.600 -0.021 0.000 1.185 192 E CA -0.400 55.971 56.400 -0.049 0.000 1.326 192 E CB -0.195 29.488 29.700 -0.029 0.000 1.283 192 E HN 0.470 nan 8.360 nan 0.000 0.440 193 K N 0.909 121.280 120.400 -0.048 0.000 3.834 193 K HA -0.249 4.071 4.320 0.001 0.000 0.276 193 K C -0.932 175.806 176.600 0.230 0.000 0.850 193 K CA 0.338 56.693 56.287 0.114 0.000 0.704 193 K CB -1.663 30.973 32.500 0.226 0.000 1.644 193 K HN 0.449 nan 8.250 nan 0.000 0.440 194 Y N -2.214 118.200 120.300 0.191 0.000 3.152 194 Y HA -0.359 4.191 4.550 0.001 0.000 0.212 194 Y C 0.967 177.037 175.900 0.283 0.000 1.198 194 Y CA 0.833 59.018 58.100 0.141 0.000 1.220 194 Y CB -1.961 36.500 38.460 0.002 0.000 1.326 194 Y HN 0.551 nan 8.280 nan 0.000 0.562 195 N N 0.560 119.426 118.700 0.275 0.000 2.395 195 N HA 0.076 4.817 4.740 0.001 0.000 0.246 195 N C -0.097 175.493 175.510 0.133 0.000 1.246 195 N CA -0.210 52.984 53.050 0.239 0.000 0.879 195 N CB 0.410 38.965 38.487 0.113 0.000 1.098 195 N HN 0.436 nan 8.380 nan 0.000 0.444 196 L N 4.517 125.734 121.223 -0.010 0.000 2.261 196 L HA 0.229 4.570 4.340 0.001 0.000 0.289 196 L C -0.605 176.105 176.870 -0.267 0.000 1.059 196 L CA -0.799 53.812 54.840 -0.381 0.000 0.816 196 L CB 0.858 42.400 42.059 -0.861 0.000 1.191 196 L HN 0.321 nan 8.230 nan 0.000 0.431 197 V N 3.996 123.742 119.914 -0.279 0.000 2.333 197 V HA 0.398 4.519 4.120 0.001 0.000 0.274 197 V C -0.348 175.629 176.094 -0.194 0.000 1.028 197 V CA -0.742 61.447 62.300 -0.186 0.000 0.851 197 V CB 1.235 32.988 31.823 -0.118 0.000 1.000 197 V HN 0.587 nan 8.190 nan 0.000 0.456 198 L N 5.636 126.788 121.223 -0.120 0.000 2.325 198 L HA 0.928 5.268 4.340 0.001 0.000 0.281 198 L C 0.714 177.606 176.870 0.037 0.000 1.004 198 L CA 0.347 55.158 54.840 -0.049 0.000 0.823 198 L CB 1.291 43.274 42.059 -0.127 0.000 1.236 198 L HN 0.763 nan 8.230 nan 0.000 0.415 199 G N 3.058 111.921 108.800 0.106 0.000 2.486 199 G HA2 0.484 4.444 3.960 0.001 0.000 0.272 199 G HA3 0.484 4.444 3.960 0.001 0.000 0.272 199 G C -0.312 174.728 174.900 0.233 0.000 1.426 199 G CA -0.192 44.993 45.100 0.142 0.000 1.058 199 G HN 1.004 nan 8.290 nan 0.000 0.531 200 A N -1.165 121.791 122.820 0.227 0.000 2.386 200 A HA 0.478 4.798 4.320 0.001 0.000 0.248 200 A C -0.317 177.504 177.584 0.394 0.000 1.082 200 A CA -0.471 51.728 52.037 0.271 0.000 0.789 200 A CB 0.126 19.230 19.000 0.173 0.000 1.025 200 A HN 0.688 nan 8.150 nan 0.000 0.490 201 F N 2.844 122.946 119.950 0.253 0.000 2.502 201 F HA 0.298 4.825 4.527 0.000 0.000 0.371 201 F C 1.135 176.926 175.800 -0.015 0.000 1.083 201 F CA 0.420 58.451 58.000 0.052 0.000 1.174 201 F CB 1.142 40.180 39.000 0.063 0.000 1.096 201 F HN 0.360 nan 8.300 nan 0.000 0.545 202 V N 5.062 124.601 119.914 -0.624 0.000 2.500 202 V HA 0.166 4.286 4.120 0.001 0.000 0.243 202 V C 0.022 175.715 176.094 -0.669 0.000 1.039 202 V CA 1.987 64.019 62.300 -0.446 0.000 1.053 202 V CB -0.376 31.319 31.823 -0.214 0.000 0.695 202 V HN 0.958 nan 8.190 nan 0.000 0.463 203 E N -1.708 117.734 120.200 -1.262 0.000 2.209 203 E HA 0.523 4.873 4.350 0.001 0.000 0.255 203 E C -0.376 175.736 176.600 -0.813 0.000 1.417 203 E CA -0.574 55.285 56.400 -0.902 0.000 0.922 203 E CB 0.594 30.120 29.700 -0.290 0.000 1.520 203 E HN 1.139 nan 8.360 nan 0.000 0.464 204 G N -0.619 107.900 108.800 -0.469 0.000 2.316 204 G HA2 0.232 4.192 3.960 0.001 0.000 0.468 204 G HA3 0.232 4.192 3.960 0.001 0.000 0.468 204 G C 0.090 174.591 174.900 -0.665 0.000 1.523 204 G CA -0.071 44.394 45.100 -1.058 0.000 0.972 204 G HN 1.081 nan 8.290 nan 0.000 0.667 205 S N -0.525 114.611 115.700 -0.940 0.000 2.562 205 S HA 0.337 4.808 4.470 0.001 0.000 0.221 205 S C 2.152 176.565 174.600 -0.311 0.000 0.975 205 S CA 1.466 59.411 58.200 -0.425 0.000 0.918 205 S CB 0.549 63.565 63.200 -0.306 0.000 0.772 205 S HN 1.926 nan 8.310 nan 0.000 0.531 206 A N 1.315 123.896 122.820 -0.399 0.000 2.178 206 A HA 0.583 4.903 4.320 0.001 0.000 0.211 206 A C 1.387 179.012 177.584 0.069 0.000 1.157 206 A CA 0.387 52.244 52.037 -0.300 0.000 0.780 206 A CB -0.992 17.571 19.000 -0.729 0.000 0.828 206 A HN 1.441 nan 8.150 nan 0.000 0.476 207 G N -0.466 108.368 108.800 0.056 0.000 2.814 207 G HA2 -0.068 3.892 3.960 0.001 0.000 0.677 207 G HA3 -0.068 3.892 3.960 0.001 0.000 0.677 207 G C -0.758 174.201 174.900 0.099 0.000 1.429 207 G CA -0.057 45.074 45.100 0.052 0.000 0.868 207 G HN 0.499 nan 8.290 nan 0.000 0.553 208 D N -0.197 119.939 120.400 -0.440 0.000 2.411 208 D HA 0.562 5.203 4.640 0.001 0.000 0.225 208 D C 0.836 177.037 176.300 -0.165 0.000 1.156 208 D CA 0.111 53.868 54.000 -0.404 0.000 0.874 208 D CB 0.285 40.476 40.800 -1.015 0.000 1.034 208 D HN 0.399 nan 8.370 nan 0.000 0.502 209 S N 3.389 118.931 115.700 -0.263 0.000 2.711 209 S HA 0.129 4.599 4.470 0.001 0.000 0.247 209 S C 0.718 174.994 174.600 -0.540 0.000 1.079 209 S CA -0.447 57.324 58.200 -0.716 0.000 1.050 209 S CB 0.443 62.746 63.200 -1.495 0.000 0.885 209 S HN 0.454 nan 8.310 nan 0.000 0.498 210 L N 0.568 121.784 121.223 -0.011 0.000 2.766 210 L HA 0.341 4.682 4.340 0.001 0.000 0.241 210 L C 1.957 178.923 176.870 0.160 0.000 1.080 210 L CA 1.171 56.108 54.840 0.162 0.000 0.909 210 L CB -0.602 41.531 42.059 0.123 0.000 1.277 210 L HN 0.149 nan 8.230 nan 0.000 0.510 211 T N -0.237 114.422 114.554 0.175 0.000 2.759 211 T HA -0.236 4.114 4.350 0.001 0.000 0.269 211 T C 1.602 176.376 174.700 0.124 0.000 1.042 211 T CA 2.086 64.272 62.100 0.143 0.000 1.140 211 T CB -0.460 68.528 68.868 0.201 0.000 0.864 211 T HN 0.369 nan 8.240 nan 0.000 0.455 212 F N 1.306 121.242 119.950 -0.024 0.000 2.287 212 F HA -0.186 4.342 4.527 0.001 0.000 0.301 212 F C 1.989 177.701 175.800 -0.146 0.000 1.069 212 F CA 1.378 59.310 58.000 -0.113 0.000 1.372 212 F CB -0.113 38.767 39.000 -0.201 0.000 1.056 212 F HN 0.352 nan 8.300 nan 0.000 0.523 213 H N -0.574 118.576 119.070 0.135 0.000 2.549 213 H HA 0.128 4.685 4.556 0.001 0.000 0.279 213 H C 0.187 175.489 175.328 -0.044 0.000 1.018 213 H CA -0.230 55.872 56.048 0.090 0.000 1.175 213 H CB -0.655 29.242 29.762 0.225 0.000 1.485 213 H HN 0.322 nan 8.280 nan 0.000 0.543 214 N N 2.050 120.752 118.700 0.004 0.000 2.412 214 N HA -0.146 4.595 4.740 0.001 0.000 0.254 214 N C 0.140 175.626 175.510 -0.040 0.000 1.232 214 N CA 0.202 53.219 53.050 -0.054 0.000 0.880 214 N CB 0.293 38.755 38.487 -0.042 0.000 1.076 214 N HN 0.166 nan 8.380 nan 0.000 0.458 215 N N 1.240 119.914 118.700 -0.043 0.000 2.814 215 N HA -0.206 4.534 4.740 0.001 0.000 0.247 215 N C -1.829 173.705 175.510 0.041 0.000 1.089 215 N CA 0.669 53.714 53.050 -0.008 0.000 0.682 215 N CB -0.956 37.522 38.487 -0.015 0.000 0.970 215 N HN 0.724 nan 8.380 nan 0.000 0.554 216 Q N -0.389 119.467 119.800 0.094 0.000 2.315 216 Q HA 0.630 4.971 4.340 0.001 0.000 0.273 216 Q C -0.775 175.415 176.000 0.316 0.000 1.053 216 Q CA -0.479 55.436 55.803 0.186 0.000 0.817 216 Q CB 1.438 30.310 28.738 0.225 0.000 1.326 216 Q HN 0.220 nan 8.270 nan 0.000 0.423 217 S N 2.204 118.080 115.700 0.294 0.000 2.576 217 S HA 0.266 4.737 4.470 0.001 0.000 0.272 217 S C -0.528 174.344 174.600 0.453 0.000 1.352 217 S CA -0.218 58.201 58.200 0.366 0.000 1.021 217 S CB 0.112 63.471 63.200 0.264 0.000 0.887 217 S HN 0.515 nan 8.310 nan 0.000 0.542 218 F N 1.908 122.044 119.950 0.310 0.000 2.404 218 F HA 0.418 4.945 4.527 0.000 0.000 0.345 218 F C 0.171 176.143 175.800 0.287 0.000 1.110 218 F CA -0.136 57.880 58.000 0.026 0.000 1.130 218 F CB 0.645 39.518 39.000 -0.212 0.000 1.129 218 F HN 0.409 nan 8.300 nan 0.000 0.500 219 S N 3.012 118.644 115.700 -0.114 0.000 2.532 219 S HA 0.691 5.161 4.470 0.001 0.000 0.301 219 S C -0.410 174.203 174.600 0.022 0.000 1.083 219 S CA -0.700 57.600 58.200 0.167 0.000 1.025 219 S CB 1.816 65.148 63.200 0.221 0.000 1.056 219 S HN 0.790 nan 8.310 nan 0.000 0.494 220 T N -1.630 113.065 114.554 0.235 0.000 2.901 220 T HA 0.440 4.790 4.350 0.001 0.000 0.293 220 T C 1.091 175.856 174.700 0.108 0.000 1.084 220 T CA -1.055 61.123 62.100 0.130 0.000 1.008 220 T CB 1.254 70.234 68.868 0.188 0.000 1.170 220 T HN 0.605 nan 8.240 nan 0.000 0.509 221 K N 0.957 121.382 120.400 0.042 0.000 2.097 221 K HA -0.273 4.047 4.320 0.001 0.000 0.214 221 K C 1.134 177.746 176.600 0.020 0.000 1.052 221 K CA 2.600 58.899 56.287 0.019 0.000 0.932 221 K CB -0.865 31.586 32.500 -0.083 0.000 0.716 221 K HN 0.788 nan 8.250 nan 0.000 0.455 222 D N 0.221 120.641 120.400 0.033 0.000 2.340 222 D HA -0.087 4.553 4.640 0.001 0.000 0.220 222 D C 0.139 176.438 176.300 -0.002 0.000 1.039 222 D CA 0.216 54.229 54.000 0.022 0.000 0.866 222 D CB 0.135 40.957 40.800 0.036 0.000 0.913 222 D HN 0.476 nan 8.370 nan 0.000 0.523 223 Q N 0.858 120.669 119.800 0.019 0.000 2.337 223 Q HA 0.208 4.549 4.340 0.001 0.000 0.260 223 Q C -1.968 174.014 176.000 -0.030 0.000 0.982 223 Q CA -0.669 55.076 55.803 -0.097 0.000 0.734 223 Q CB 1.506 30.028 28.738 -0.360 0.000 1.272 223 Q HN -0.159 nan 8.270 nan 0.000 0.461 224 D N 2.679 123.056 120.400 -0.038 0.000 2.232 224 D HA 0.303 4.944 4.640 0.001 0.000 0.242 224 D C -0.545 175.764 176.300 0.015 0.000 1.093 224 D CA -0.159 53.849 54.000 0.012 0.000 0.845 224 D CB 0.985 41.787 40.800 0.003 0.000 1.124 224 D HN 0.638 nan 8.370 nan 0.000 0.467 225 N N 2.767 121.510 118.700 0.072 0.000 2.301 225 N HA 0.063 4.804 4.740 0.001 0.000 0.247 225 N C -0.776 174.813 175.510 0.132 0.000 1.347 225 N CA -0.303 52.799 53.050 0.087 0.000 0.844 225 N CB 0.702 39.261 38.487 0.118 0.000 1.332 225 N HN 0.518 nan 8.380 nan 0.000 0.494 226 D N -0.476 120.008 120.400 0.139 0.000 2.506 226 D HA 0.205 4.846 4.640 0.001 0.000 0.272 226 D C 0.797 177.175 176.300 0.130 0.000 1.214 226 D CA -0.477 53.629 54.000 0.177 0.000 1.067 226 D CB 0.885 41.815 40.800 0.217 0.000 1.117 226 D HN -0.100 nan 8.370 nan 0.000 0.578 227 L N -0.588 120.719 121.223 0.141 0.000 2.912 227 L HA 0.271 4.612 4.340 0.001 0.000 0.240 227 L C 0.416 177.344 176.870 0.097 0.000 1.262 227 L CA -0.266 54.635 54.840 0.101 0.000 1.058 227 L CB -0.819 41.294 42.059 0.091 0.000 1.383 227 L HN 0.393 nan 8.230 nan 0.000 0.512 228 N N 0.598 119.357 118.700 0.099 0.000 2.442 228 N HA 0.058 4.798 4.740 0.001 0.000 0.274 228 N C 1.199 176.740 175.510 0.052 0.000 1.002 228 N CA 0.054 53.155 53.050 0.084 0.000 0.910 228 N CB 1.845 40.392 38.487 0.100 0.000 1.244 228 N HN 0.131 nan 8.380 nan 0.000 0.492 229 T N 0.044 114.623 114.554 0.040 0.000 2.932 229 T HA -0.096 4.255 4.350 0.001 0.000 0.269 229 T C 0.952 175.660 174.700 0.013 0.000 1.131 229 T CA 1.091 63.205 62.100 0.024 0.000 1.107 229 T CB -0.121 68.757 68.868 0.018 0.000 0.824 229 T HN 0.475 nan 8.240 nan 0.000 0.552 230 G N 0.251 109.059 108.800 0.013 0.000 3.016 230 G HA2 0.510 4.470 3.960 0.001 0.000 0.270 230 G HA3 0.510 4.470 3.960 0.001 0.000 0.270 230 G C -1.160 173.734 174.900 -0.010 0.000 1.352 230 G CA -1.247 43.849 45.100 -0.007 0.000 1.060 230 G HN 0.409 nan 8.290 nan 0.000 0.538 231 N N -0.726 117.952 118.700 -0.037 0.000 2.589 231 N HA 0.205 4.945 4.740 0.001 0.000 0.232 231 N C 1.097 176.545 175.510 -0.104 0.000 1.015 231 N CA -0.706 52.315 53.050 -0.047 0.000 0.931 231 N CB 0.601 39.066 38.487 -0.036 0.000 1.150 231 N HN 0.296 nan 8.380 nan 0.000 0.512 232 c N 2.511 121.039 118.600 -0.121 0.000 2.413 232 c HA -0.134 4.436 4.570 0.001 0.000 0.277 232 c C 2.645 176.462 174.090 -0.454 0.000 1.265 232 c CA 1.184 57.378 56.329 -0.225 0.000 1.752 232 c CB -1.300 41.052 42.510 -0.263 0.000 1.998 232 c HN 0.923 nan 8.230 nan 0.000 0.489 233 A N 0.252 122.824 122.820 -0.413 0.000 1.898 233 A HA -0.077 4.243 4.320 0.001 0.000 0.216 233 A C 2.245 179.835 177.584 0.010 0.000 1.181 233 A CA 2.117 54.031 52.037 -0.205 0.000 0.620 233 A CB -0.603 18.411 19.000 0.023 0.000 0.819 233 A HN 0.383 nan 8.150 nan 0.000 0.442 234 V N -0.291 119.616 119.914 -0.012 0.000 2.358 234 V HA -0.283 3.837 4.120 0.001 0.000 0.246 234 V C 2.568 178.533 176.094 -0.215 0.000 1.047 234 V CA 2.166 64.454 62.300 -0.020 0.000 1.035 234 V CB -0.773 31.044 31.823 -0.010 0.000 0.658 234 V HN 0.557 nan 8.190 nan 0.000 0.452 235 M N -1.182 118.206 119.600 -0.353 0.000 2.374 235 M HA -0.025 4.455 4.480 0.001 0.000 0.264 235 M C 0.989 176.708 176.300 -0.969 0.000 1.067 235 M CA 1.845 56.734 55.300 -0.684 0.000 1.103 235 M CB -0.002 32.081 32.600 -0.863 0.000 1.402 235 M HN 0.359 nan 8.290 nan 0.000 0.444 236 F N -0.791 119.087 119.950 -0.120 0.000 2.775 236 F HA 0.243 4.770 4.527 0.000 0.000 0.313 236 F C 0.044 175.782 175.800 -0.104 0.000 1.121 236 F CA -0.864 57.085 58.000 -0.086 0.000 1.206 236 F CB -0.303 38.703 39.000 0.010 0.000 1.052 236 F HN -0.039 nan 8.300 nan 0.000 0.524 237 Q N 0.979 120.720 119.800 -0.100 0.000 2.429 237 Q HA -0.044 4.296 4.340 0.001 0.000 0.365 237 Q C 0.442 176.497 176.000 0.091 0.000 1.384 237 Q CA 1.116 56.761 55.803 -0.263 0.000 1.089 237 Q CB -1.368 27.107 28.738 -0.439 0.000 1.264 237 Q HN 0.655 nan 8.270 nan 0.000 0.342 238 G N -1.231 107.753 108.800 0.307 0.000 2.731 238 G HA2 0.892 4.852 3.960 0.001 0.000 0.309 238 G HA3 0.892 4.852 3.960 0.001 0.000 0.309 238 G C -1.767 173.315 174.900 0.304 0.000 1.273 238 G CA -0.264 45.034 45.100 0.330 0.000 0.798 238 G HN 0.753 nan 8.290 nan 0.000 0.509 239 A N -0.905 121.960 122.820 0.076 0.000 2.465 239 A HA 0.772 5.092 4.320 0.001 0.000 0.292 239 A C -1.489 175.653 177.584 -0.736 0.000 1.041 239 A CA -0.322 51.471 52.037 -0.407 0.000 0.718 239 A CB 0.982 19.321 19.000 -1.101 0.000 1.266 239 A HN 1.341 nan 8.150 nan 0.000 0.403 240 W N 2.438 122.710 121.300 -1.713 0.000 3.002 240 W HA 0.255 4.915 4.660 0.000 0.000 0.346 240 W C -1.416 174.269 176.519 -1.390 0.000 1.158 240 W CA -0.744 55.531 57.345 -1.783 0.000 1.150 240 W CB 0.700 29.135 29.460 -1.709 0.000 1.446 240 W HN 0.755 nan 8.180 nan 0.000 0.564 241 W N 4.148 124.949 121.300 -0.832 0.000 1.371 241 W HA 0.147 4.807 4.660 0.000 0.000 0.482 241 W C -0.690 175.857 176.519 0.048 0.000 0.640 241 W CA -0.062 57.115 57.345 -0.280 0.000 2.164 241 W CB -1.155 28.161 29.460 -0.240 0.000 1.613 241 W HN 0.065 nan 8.180 nan 0.000 0.212 242 Y N 1.592 122.078 120.300 0.310 0.000 2.359 242 Y HA 0.028 4.579 4.550 0.000 0.000 0.330 242 Y C 1.404 177.526 175.900 0.370 0.000 1.143 242 Y CA 0.474 58.830 58.100 0.426 0.000 1.318 242 Y CB 1.415 40.044 38.460 0.282 0.000 1.234 242 Y HN 0.084 nan 8.280 nan 0.000 0.522 243 K N 1.241 121.983 120.400 0.569 0.000 3.038 243 K HA 0.137 4.457 4.320 0.001 0.000 0.232 243 K C -0.036 176.739 176.600 0.292 0.000 1.124 243 K CA -0.080 56.404 56.287 0.328 0.000 1.232 243 K CB 0.185 32.790 32.500 0.175 0.000 1.767 243 K HN 0.367 nan 8.250 nan 0.000 0.463 244 N N 0.030 118.905 118.700 0.292 0.000 2.651 244 N HA 0.172 4.912 4.740 0.001 0.000 0.277 244 N C -0.652 174.993 175.510 0.224 0.000 1.787 244 N CA -0.109 53.083 53.050 0.236 0.000 0.818 244 N CB 0.090 38.676 38.487 0.166 0.000 1.316 244 N HN 0.210 nan 8.380 nan 0.000 0.503 245 c N -0.595 118.129 118.600 0.207 0.000 2.341 245 c HA 0.391 4.962 4.570 0.001 0.000 0.372 245 c C 0.224 174.639 174.090 0.540 0.000 1.430 245 c CA 0.406 56.945 56.329 0.350 0.000 2.316 245 c CB -0.627 42.109 42.510 0.376 0.000 2.416 245 c HN 0.785 nan 8.230 nan 0.000 0.583 246 H N -1.785 117.419 119.070 0.223 0.000 3.042 246 H HA 0.430 4.986 4.556 0.001 0.000 0.346 246 H C 0.037 175.420 175.328 0.090 0.000 1.294 246 H CA 0.315 56.591 56.048 0.380 0.000 1.141 246 H CB 0.537 30.512 29.762 0.354 0.000 1.872 246 H HN -0.035 nan 8.280 nan 0.000 0.541 247 T N -0.968 113.755 114.554 0.281 0.000 2.971 247 T HA 0.275 4.625 4.350 0.001 0.000 0.252 247 T C 0.293 175.025 174.700 0.055 0.000 1.022 247 T CA 0.407 62.476 62.100 -0.052 0.000 0.980 247 T CB -0.268 68.295 68.868 -0.509 0.000 1.044 247 T HN 0.852 nan 8.240 nan 0.000 0.501 248 S N 0.814 116.664 115.700 0.249 0.000 2.548 248 S HA 0.707 5.177 4.470 0.001 0.000 0.286 248 S C -0.936 173.236 174.600 -0.712 0.000 1.098 248 S CA -0.828 57.280 58.200 -0.154 0.000 0.930 248 S CB 1.912 64.961 63.200 -0.252 0.000 1.070 248 S HN 0.099 nan 8.310 nan 0.000 0.480 249 N N 1.280 119.454 118.700 -0.876 0.000 2.636 249 N HA 0.263 5.003 4.740 0.001 0.000 0.287 249 N C -0.151 174.830 175.510 -0.881 0.000 1.817 249 N CA -0.261 52.030 53.050 -1.266 0.000 0.842 249 N CB 0.049 37.887 38.487 -1.082 0.000 1.353 249 N HN 0.494 nan 8.380 nan 0.000 0.500 250 L N 0.144 120.734 121.223 -1.054 0.000 2.456 250 L HA 0.151 4.491 4.340 0.001 0.000 0.224 250 L C 0.977 177.745 176.870 -0.170 0.000 1.148 250 L CA 1.020 55.654 54.840 -0.342 0.000 0.825 250 L CB -0.354 41.727 42.059 0.036 0.000 0.937 250 L HN 0.326 nan 8.230 nan 0.000 0.450 251 N N -0.534 118.049 118.700 -0.194 0.000 2.276 251 N HA 0.129 4.870 4.740 0.001 0.000 0.212 251 N C 0.856 176.412 175.510 0.077 0.000 1.127 251 N CA 0.359 53.462 53.050 0.088 0.000 0.834 251 N CB 0.273 38.974 38.487 0.355 0.000 1.014 251 N HN 0.230 nan 8.380 nan 0.000 0.491 252 G N -0.063 108.695 108.800 -0.069 0.000 2.553 252 G HA2 0.205 4.166 3.960 0.001 0.000 0.278 252 G HA3 0.205 4.166 3.960 0.001 0.000 0.278 252 G C 0.213 175.127 174.900 0.024 0.000 1.349 252 G CA -0.518 44.569 45.100 -0.020 0.000 1.037 252 G HN 0.107 nan 8.290 nan 0.000 0.508 253 R N -1.068 119.428 120.500 -0.007 0.000 2.490 253 R HA 0.047 4.388 4.340 0.001 0.000 0.280 253 R C -0.883 175.424 176.300 0.012 0.000 1.077 253 R CA -0.336 55.781 56.100 0.028 0.000 1.065 253 R CB 0.840 31.123 30.300 -0.028 0.000 1.003 253 R HN 0.525 nan 8.270 nan 0.000 0.470 254 Y N 3.850 124.148 120.300 -0.003 0.000 2.517 254 Y HA -0.001 4.550 4.550 0.001 0.000 0.341 254 Y C 0.944 176.838 175.900 -0.011 0.000 1.247 254 Y CA 0.235 58.344 58.100 0.016 0.000 1.774 254 Y CB -0.222 38.275 38.460 0.061 0.000 1.641 254 Y HN 0.532 nan 8.280 nan 0.000 0.457 255 L N 3.648 124.759 121.223 -0.187 0.000 2.558 255 L HA 0.092 4.433 4.340 0.001 0.000 0.225 255 L C 0.661 177.404 176.870 -0.212 0.000 1.128 255 L CA 0.239 54.964 54.840 -0.192 0.000 0.868 255 L CB -0.162 41.664 42.059 -0.387 0.000 1.006 255 L HN 0.527 nan 8.230 nan 0.000 0.454 256 R N 0.217 120.527 120.500 -0.317 0.000 3.193 256 R HA -0.122 4.219 4.340 0.001 0.000 0.265 256 R C 0.529 176.242 176.300 -0.978 0.000 1.067 256 R CA 0.203 55.921 56.100 -0.637 0.000 0.707 256 R CB -2.297 27.744 30.300 -0.432 0.000 1.251 256 R HN 0.584 nan 8.270 nan 0.000 0.401 257 G N -0.807 107.499 108.800 -0.823 0.000 2.513 257 G HA2 -0.290 3.671 3.960 0.001 0.000 0.227 257 G HA3 -0.290 3.671 3.960 0.001 0.000 0.227 257 G C -0.274 174.117 174.900 -0.848 0.000 1.176 257 G CA -0.245 44.191 45.100 -1.106 0.000 0.967 257 G HN 0.268 nan 8.290 nan 0.000 0.587 258 T N 1.834 116.099 114.554 -0.482 0.000 2.870 258 T HA 0.570 4.921 4.350 0.001 0.000 0.300 258 T C 0.060 174.675 174.700 -0.141 0.000 0.989 258 T CA 1.090 63.045 62.100 -0.242 0.000 1.139 258 T CB 0.611 69.435 68.868 -0.072 0.000 0.920 258 T HN 1.077 nan 8.240 nan 0.000 0.537 259 H N -0.725 118.285 119.070 -0.100 0.000 2.717 259 H HA 0.660 5.217 4.556 0.000 0.000 0.366 259 H C 1.069 176.398 175.328 0.001 0.000 1.132 259 H CA -1.116 54.894 56.048 -0.062 0.000 1.180 259 H CB 1.015 30.732 29.762 -0.075 0.000 1.678 259 H HN 0.481 nan 8.280 nan 0.000 0.537 260 G N 1.383 110.247 108.800 0.107 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 0.253 175.252 174.900 0.164 0.000 1.188 260 G CA 0.420 45.572 45.100 0.088 0.000 0.783 260 G HN 0.855 nan 8.290 nan 0.000 0.537 261 S N 0.004 115.827 115.700 0.205 0.000 2.554 261 S HA 0.103 4.573 4.470 0.001 0.000 0.290 261 S C -0.335 174.482 174.600 0.361 0.000 1.309 261 S CA -0.572 57.764 58.200 0.227 0.000 1.047 261 S CB 0.598 63.886 63.200 0.147 0.000 0.828 261 S HN 0.247 nan 8.310 nan 0.000 0.509 262 F N 3.000 123.041 119.950 0.151 0.000 2.390 262 F HA 0.501 5.028 4.527 0.001 0.000 0.361 262 F C 1.012 176.959 175.800 0.246 0.000 1.124 262 F CA -0.567 57.525 58.000 0.154 0.000 1.149 262 F CB -0.224 38.825 39.000 0.081 0.000 1.160 262 F HN 1.127 nan 8.300 nan 0.000 0.501 263 A N 4.210 126.824 122.820 -0.344 0.000 2.816 263 A HA -0.339 3.981 4.320 0.001 0.000 0.270 263 A C 0.896 178.521 177.584 0.069 0.000 1.413 263 A CA 1.393 53.199 52.037 -0.386 0.000 0.866 263 A CB -2.695 15.385 19.000 -1.533 0.000 1.032 263 A HN 0.941 nan 8.150 nan 0.000 0.642 264 N N -0.019 118.763 118.700 0.137 0.000 2.273 264 N HA 0.389 5.129 4.740 0.001 0.000 0.231 264 N C 0.517 175.975 175.510 -0.088 0.000 1.134 264 N CA 0.794 53.902 53.050 0.096 0.000 0.856 264 N CB -0.252 38.273 38.487 0.063 0.000 1.068 264 N HN 0.801 nan 8.380 nan 0.000 0.510 265 G N -0.002 108.721 108.800 -0.128 0.000 2.753 265 G HA2 0.530 4.491 3.960 0.001 0.000 0.285 265 G HA3 0.530 4.491 3.960 0.001 0.000 0.285 265 G C -0.228 174.622 174.900 -0.084 0.000 1.344 265 G CA -0.961 44.008 45.100 -0.218 0.000 1.050 265 G HN 0.210 nan 8.290 nan 0.000 0.532 266 I N 2.346 122.881 120.570 -0.058 0.000 2.472 266 I HA 0.069 4.239 4.170 0.001 0.000 0.305 266 I C -0.435 175.795 176.117 0.188 0.000 1.196 266 I CA -0.131 61.175 61.300 0.010 0.000 1.613 266 I CB -0.956 37.048 38.000 0.006 0.000 1.501 266 I HN 0.126 nan 8.210 nan 0.000 0.754 267 N N 5.425 124.202 118.700 0.130 0.000 2.361 267 N HA 0.370 5.111 4.740 0.001 0.000 0.302 267 N C -1.285 174.398 175.510 0.288 0.000 1.074 267 N CA -0.469 52.730 53.050 0.247 0.000 0.850 267 N CB 2.647 41.266 38.487 0.219 0.000 1.228 267 N HN 0.498 nan 8.380 nan 0.000 0.491 268 W N 3.286 124.684 121.300 0.164 0.000 2.587 268 W HA 0.224 4.885 4.660 0.001 0.000 0.324 268 W C 0.758 177.248 176.519 -0.049 0.000 1.008 268 W CA -0.581 56.809 57.345 0.076 0.000 1.265 268 W CB 1.274 30.802 29.460 0.113 0.000 1.328 268 W HN 0.652 nan 8.180 nan 0.000 0.432 269 K N 1.913 122.100 120.400 -0.355 0.000 2.032 269 K HA -0.178 4.142 4.320 0.001 0.000 0.209 269 K C 1.676 178.112 176.600 -0.275 0.000 1.048 269 K CA 2.322 58.291 56.287 -0.529 0.000 0.927 269 K CB -0.082 31.924 32.500 -0.823 0.000 0.712 269 K HN 0.414 nan 8.250 nan 0.000 0.441 270 S N -0.818 114.775 115.700 -0.179 0.000 2.561 270 S HA 0.047 4.517 4.470 0.001 0.000 0.225 270 S C 1.510 176.193 174.600 0.139 0.000 0.977 270 S CA 0.246 58.429 58.200 -0.028 0.000 0.926 270 S CB 0.194 63.372 63.200 -0.037 0.000 0.769 270 S HN 0.422 nan 8.310 nan 0.000 0.533 271 G N 2.129 111.145 108.800 0.359 0.000 2.908 271 G HA2 0.171 4.132 3.960 0.001 0.000 0.188 271 G HA3 0.171 4.132 3.960 0.001 0.000 0.188 271 G C 0.888 175.852 174.900 0.107 0.000 1.903 271 G CA -0.269 45.010 45.100 0.299 0.000 0.883 271 G HN 0.302 nan 8.290 nan 0.000 0.515 272 K N 1.119 121.566 120.400 0.080 0.000 2.387 272 K HA 0.310 4.630 4.320 0.001 0.000 0.198 272 K C 0.967 177.507 176.600 -0.099 0.000 1.022 272 K CA 0.605 56.780 56.287 -0.188 0.000 1.128 272 K CB 0.355 32.471 32.500 -0.640 0.000 0.853 272 K HN 0.780 nan 8.250 nan 0.000 0.523 273 G N 0.751 109.521 108.800 -0.050 0.000 2.660 273 G HA2 -0.290 3.671 3.960 0.001 0.000 0.247 273 G HA3 -0.290 3.671 3.960 0.001 0.000 0.247 273 G C -0.123 174.733 174.900 -0.075 0.000 1.328 273 G CA -0.598 44.438 45.100 -0.107 0.000 0.884 273 G HN 0.111 nan 8.290 nan 0.000 0.531 274 Y N 1.152 121.452 120.300 -0.000 0.000 2.490 274 Y HA 0.249 4.800 4.550 0.000 0.000 0.281 274 Y C 2.201 178.074 175.900 -0.046 0.000 1.174 274 Y CA 0.797 58.870 58.100 -0.045 0.000 1.295 274 Y CB 0.403 38.826 38.460 -0.062 0.000 1.062 274 Y HN 0.415 nan 8.280 nan 0.000 0.522 275 N N -1.234 117.469 118.700 0.005 0.000 2.299 275 N HA 0.013 4.753 4.740 0.001 0.000 0.246 275 N C -1.369 173.769 175.510 -0.621 0.000 1.254 275 N CA 0.115 52.919 53.050 -0.410 0.000 0.879 275 N CB 0.700 39.090 38.487 -0.161 0.000 1.214 275 N HN 0.141 nan 8.380 nan 0.000 0.510 276 Y N 0.841 120.918 120.300 -0.372 0.000 2.386 276 Y HA 0.347 4.898 4.550 0.000 0.000 0.334 276 Y C -0.885 175.008 175.900 -0.011 0.000 1.002 276 Y CA -0.867 57.105 58.100 -0.214 0.000 1.068 276 Y CB 1.632 39.946 38.460 -0.243 0.000 1.203 276 Y HN -0.177 nan 8.280 nan 0.000 0.443 277 S N 6.289 121.854 115.700 -0.225 0.000 2.498 277 S HA 0.432 4.902 4.470 0.001 0.000 0.324 277 S C -1.069 173.481 174.600 -0.083 0.000 1.071 277 S CA -0.363 57.800 58.200 -0.062 0.000 1.113 277 S CB -0.108 63.011 63.200 -0.135 0.000 0.976 277 S HN 0.582 nan 8.310 nan 0.000 0.462 278 Y N 3.299 123.672 120.300 0.123 0.000 2.757 278 Y HA 0.027 4.577 4.550 0.000 0.000 0.344 278 Y C 1.804 177.623 175.900 -0.135 0.000 1.263 278 Y CA 0.550 58.727 58.100 0.129 0.000 1.493 278 Y CB 0.581 39.067 38.460 0.044 0.000 1.342 278 Y HN 0.704 nan 8.280 nan 0.000 0.627 279 K N 0.520 120.768 120.400 -0.254 0.000 2.116 279 K HA 0.098 4.418 4.320 0.001 0.000 0.203 279 K C -0.544 175.957 176.600 -0.165 0.000 1.052 279 K CA 0.837 56.645 56.287 -0.799 0.000 0.952 279 K CB 0.241 31.850 32.500 -1.484 0.000 0.729 279 K HN 0.419 nan 8.250 nan 0.000 0.446 280 V N 0.342 120.219 119.914 -0.061 0.000 2.841 280 V HA 0.311 4.432 4.120 0.001 0.000 0.310 280 V C -1.260 174.800 176.094 -0.056 0.000 1.090 280 V CA -0.861 61.429 62.300 -0.018 0.000 0.930 280 V CB 1.800 33.602 31.823 -0.035 0.000 1.014 280 V HN 0.217 nan 8.190 nan 0.000 0.425 281 S N 3.737 119.390 115.700 -0.079 0.000 2.572 281 S HA 0.688 5.159 4.470 0.001 0.000 0.274 281 S C -1.396 173.103 174.600 -0.167 0.000 1.150 281 S CA -0.604 57.505 58.200 -0.152 0.000 0.944 281 S CB 1.763 64.889 63.200 -0.122 0.000 1.071 281 S HN 0.775 nan 8.310 nan 0.000 0.479 282 E N 3.557 123.630 120.200 -0.213 0.000 2.275 282 E HA 0.439 4.790 4.350 0.001 0.000 0.270 282 E C -1.183 175.216 176.600 -0.334 0.000 0.882 282 E CA -0.616 55.625 56.400 -0.266 0.000 0.758 282 E CB 2.254 31.809 29.700 -0.242 0.000 1.195 282 E HN 0.650 nan 8.360 nan 0.000 0.419 283 M N 3.241 122.549 119.600 -0.488 0.000 2.243 283 M HA 0.420 4.900 4.480 0.001 0.000 0.324 283 M C -0.654 175.113 176.300 -0.889 0.000 1.031 283 M CA -0.636 54.250 55.300 -0.690 0.000 0.949 283 M CB 1.616 33.689 32.600 -0.878 0.000 1.615 283 M HN 0.365 nan 8.290 nan 0.000 0.430 284 K N 1.645 121.758 120.400 -0.478 0.000 2.532 284 K HA 0.823 5.143 4.320 0.001 0.000 0.265 284 K C -1.362 175.375 176.600 0.229 0.000 0.948 284 K CA -0.999 55.209 56.287 -0.131 0.000 0.842 284 K CB 2.266 34.676 32.500 -0.150 0.000 1.392 284 K HN 0.538 nan 8.250 nan 0.000 0.436 285 V N -1.440 118.737 119.914 0.439 0.000 2.864 285 V HA 0.784 4.905 4.120 0.001 0.000 0.314 285 V C -0.780 175.520 176.094 0.342 0.000 1.073 285 V CA -0.935 61.652 62.300 0.479 0.000 0.956 285 V CB 1.804 33.850 31.823 0.371 0.000 1.023 285 V HN 1.006 nan 8.190 nan 0.000 0.435 286 R N 2.501 123.052 120.500 0.084 0.000 2.604 286 R HA 0.586 4.926 4.340 0.001 0.000 0.270 286 R C -3.175 173.014 176.300 -0.184 0.000 1.052 286 R CA -1.788 54.132 56.100 -0.299 0.000 0.902 286 R CB 2.915 32.559 30.300 -1.093 0.000 1.233 286 R HN 0.618 nan 8.270 nan 0.000 0.455 287 P HA 0.070 nan 4.420 nan 0.000 0.265 287 P C -0.880 176.349 177.300 -0.118 0.000 1.193 287 P CA 0.102 63.141 63.100 -0.101 0.000 0.765 287 P CB 1.013 32.654 31.700 -0.099 0.000 0.823 288 A N 0.000 122.786 122.820 -0.057 0.000 2.254 288 A HA 0.000 4.320 4.320 0.001 0.000 0.244 288 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 288 A CB 0.000 19.005 19.000 0.008 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486