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 1yhu_1_H DATA FIRST_RESID 1 DATA SEQUENCE AAScTTEDRR EMQLMWGNVW SAQFTGRRIA IAQAVFKDLF ANVPDAVGLF DATA SEQUENCE GAVKGDEVNS NEFKAHCIRV VNGLDSSIGL LSDPATLNEQ LSHLATQHKA DATA SEQUENCE RSGVTKGGFS AIAQSFLRVM PQVASCFNPD AWSRcFNRIT TGMTEPLPA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 A N 0.367 123.187 122.820 -0.001 0.000 3.470 2 A HA 0.619 4.939 4.320 -0.000 0.000 0.174 2 A C 1.125 178.702 177.584 -0.013 0.000 1.652 2 A CA 1.592 53.625 52.037 -0.006 0.000 0.777 2 A CB -1.000 17.995 19.000 -0.009 0.000 1.128 2 A HN 2.034 nan 8.150 nan 0.000 0.452 3 S N -2.539 113.149 115.700 -0.020 0.000 2.600 3 S HA 0.394 4.863 4.470 -0.000 0.000 0.300 3 S C -0.360 174.217 174.600 -0.037 0.000 1.087 3 S CA -0.255 57.927 58.200 -0.030 0.000 0.965 3 S CB 0.944 64.124 63.200 -0.033 0.000 1.089 3 S HN 1.149 nan 8.310 nan 0.000 0.496 4 c N 4.342 122.911 118.600 -0.053 0.000 2.663 4 c HA 0.474 5.044 4.570 -0.000 0.000 0.379 4 c C 1.283 175.339 174.090 -0.057 0.000 1.255 4 c CA 0.183 56.474 56.329 -0.065 0.000 1.503 4 c CB -2.409 40.043 42.510 -0.096 0.000 2.187 4 c HN 0.944 nan 8.230 nan 0.000 0.580 5 T N 3.048 117.575 114.554 -0.044 0.000 2.828 5 T HA 0.193 4.543 4.350 -0.000 0.000 0.290 5 T C 1.319 175.996 174.700 -0.039 0.000 1.019 5 T CA 0.319 62.397 62.100 -0.037 0.000 1.031 5 T CB 0.951 69.803 68.868 -0.027 0.000 1.001 5 T HN 0.670 nan 8.240 nan 0.000 0.531 6 T N 1.595 116.129 114.554 -0.034 0.000 2.635 6 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 6 T C 1.790 176.475 174.700 -0.025 0.000 1.040 6 T CA 2.023 64.104 62.100 -0.032 0.000 1.156 6 T CB -0.561 68.291 68.868 -0.026 0.000 0.863 6 T HN 0.784 nan 8.240 nan 0.000 0.430 7 E N 1.211 121.400 120.200 -0.019 0.000 2.070 7 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 7 E C 2.154 178.747 176.600 -0.013 0.000 1.004 7 E CA 1.418 57.811 56.400 -0.013 0.000 0.805 7 E CB -0.373 29.320 29.700 -0.011 0.000 0.744 7 E HN 0.420 nan 8.360 nan 0.000 0.451 8 D N -0.043 120.345 120.400 -0.020 0.000 2.092 8 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 8 D C 2.043 178.327 176.300 -0.027 0.000 0.994 8 D CA 1.146 55.132 54.000 -0.023 0.000 0.828 8 D CB -0.252 40.527 40.800 -0.035 0.000 0.963 8 D HN 0.046 nan 8.370 nan 0.000 0.450 9 R N 0.176 120.650 120.500 -0.043 0.000 2.091 9 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 9 R C 2.257 178.543 176.300 -0.024 0.000 1.136 9 R CA 1.259 57.326 56.100 -0.055 0.000 0.959 9 R CB -0.203 30.058 30.300 -0.066 0.000 0.856 9 R HN 0.019 nan 8.270 nan 0.000 0.437 10 R N 1.112 121.606 120.500 -0.010 0.000 2.083 10 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 10 R C 1.831 178.152 176.300 0.035 0.000 1.137 10 R CA 1.683 57.789 56.100 0.009 0.000 0.951 10 R CB -0.293 30.012 30.300 0.007 0.000 0.851 10 R HN 0.191 nan 8.270 nan 0.000 0.434 11 E N 0.044 120.264 120.200 0.034 0.000 2.017 11 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 11 E C 1.868 178.536 176.600 0.113 0.000 0.997 11 E CA 1.809 58.246 56.400 0.061 0.000 0.804 11 E CB -0.383 29.339 29.700 0.037 0.000 0.757 11 E HN 0.302 nan 8.360 nan 0.000 0.448 12 M N 1.312 120.965 119.600 0.089 0.000 2.088 12 M HA -0.280 4.199 4.480 -0.000 0.000 0.256 12 M C 2.122 178.533 176.300 0.184 0.000 1.071 12 M CA 1.890 57.267 55.300 0.127 0.000 1.097 12 M CB -0.428 32.142 32.600 -0.050 0.000 1.315 12 M HN -0.017 nan 8.290 nan 0.000 0.406 13 Q N -0.693 119.168 119.800 0.101 0.000 2.152 13 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 13 Q C 1.931 178.049 176.000 0.197 0.000 0.985 13 Q CA 2.000 57.878 55.803 0.126 0.000 0.863 13 Q CB -0.236 28.534 28.738 0.053 0.000 0.904 13 Q HN 0.494 nan 8.270 nan 0.000 0.422 14 L N -0.724 120.602 121.223 0.172 0.000 2.049 14 L HA -0.111 4.229 4.340 -0.000 0.000 0.203 14 L C 2.136 179.148 176.870 0.237 0.000 1.074 14 L CA 1.532 56.473 54.840 0.169 0.000 0.749 14 L CB -0.419 41.713 42.059 0.121 0.000 0.907 14 L HN 0.293 nan 8.230 nan 0.000 0.439 15 M N -2.018 117.759 119.600 0.295 0.000 2.116 15 M HA -0.357 4.122 4.480 -0.000 0.000 0.255 15 M C 2.223 178.792 176.300 0.448 0.000 1.075 15 M CA 2.176 57.706 55.300 0.382 0.000 1.087 15 M CB -0.644 32.274 32.600 0.530 0.000 1.340 15 M HN 0.500 nan 8.290 nan 0.000 0.402 16 W N 0.637 122.121 121.300 0.306 0.000 2.452 16 W HA -0.076 4.584 4.660 -0.000 0.000 0.313 16 W C 2.093 178.751 176.519 0.232 0.000 1.176 16 W CA 1.549 59.075 57.345 0.301 0.000 1.350 16 W CB -0.630 28.989 29.460 0.266 0.000 1.148 16 W HN 0.263 nan 8.180 nan 0.000 0.498 17 G N 0.854 109.808 108.800 0.257 0.000 2.485 17 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.221 17 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.221 17 G C 1.250 176.209 174.900 0.099 0.000 1.115 17 G CA 1.324 46.490 45.100 0.111 0.000 0.751 17 G HN 0.454 nan 8.290 nan 0.000 0.567 18 N N -0.126 118.636 118.700 0.102 0.000 2.216 18 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 18 N C 2.225 177.752 175.510 0.029 0.000 1.017 18 N CA 1.164 54.258 53.050 0.074 0.000 0.861 18 N CB 0.022 38.559 38.487 0.083 0.000 0.986 18 N HN 0.365 nan 8.380 nan 0.000 0.428 19 V N -2.355 117.550 119.914 -0.015 0.000 3.406 19 V HA 0.096 4.216 4.120 -0.000 0.000 0.263 19 V C 0.643 176.653 176.094 -0.139 0.000 1.172 19 V CA -0.360 61.889 62.300 -0.085 0.000 1.140 19 V CB -0.693 31.059 31.823 -0.118 0.000 0.784 19 V HN 0.290 nan 8.190 nan 0.000 0.467 20 W N 1.725 122.803 121.300 -0.371 0.000 2.181 20 W HA 0.444 5.104 4.660 -0.000 0.000 0.335 20 W C -0.080 176.337 176.519 -0.170 0.000 1.310 20 W CA 0.475 57.595 57.345 -0.375 0.000 1.226 20 W CB 1.226 30.437 29.460 -0.414 0.000 1.155 20 W HN 0.248 nan 8.180 nan 0.000 0.565 21 S N 4.487 119.707 115.700 -0.800 0.000 2.520 21 S HA 0.489 4.959 4.470 -0.000 0.000 0.324 21 S C 0.686 174.878 174.600 -0.680 0.000 1.069 21 S CA -0.009 57.890 58.200 -0.500 0.000 1.121 21 S CB 1.120 64.115 63.200 -0.342 0.000 0.971 21 S HN 0.593 nan 8.310 nan 0.000 0.463 22 A N 4.195 126.896 122.820 -0.197 0.000 2.066 22 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 22 A C 1.809 179.365 177.584 -0.046 0.000 1.157 22 A CA 0.835 52.902 52.037 0.051 0.000 0.670 22 A CB -0.129 19.019 19.000 0.246 0.000 0.804 22 A HN 0.845 nan 8.150 nan 0.000 0.453 23 Q N -2.283 117.464 119.800 -0.089 0.000 2.392 23 Q HA 0.298 4.638 4.340 -0.000 0.000 0.219 23 Q C -0.899 174.734 176.000 -0.611 0.000 0.895 23 Q CA 0.152 55.798 55.803 -0.263 0.000 0.929 23 Q CB 0.653 29.294 28.738 -0.163 0.000 1.077 23 Q HN 0.603 nan 8.270 nan 0.000 0.532 24 F N -1.001 118.859 119.950 -0.149 0.000 2.613 24 F HA 0.171 4.698 4.527 -0.000 0.000 0.314 24 F C 1.066 176.746 175.800 -0.199 0.000 1.075 24 F CA -0.889 57.027 58.000 -0.139 0.000 0.945 24 F CB 1.433 40.367 39.000 -0.110 0.000 1.310 24 F HN -0.193 nan 8.300 nan 0.000 0.467 25 T N -2.487 112.090 114.554 0.037 0.000 3.113 25 T HA 0.136 4.486 4.350 -0.000 0.000 0.256 25 T C 1.817 176.486 174.700 -0.051 0.000 1.131 25 T CA 0.603 62.673 62.100 -0.051 0.000 1.074 25 T CB -0.436 68.421 68.868 -0.019 0.000 0.944 25 T HN 0.729 nan 8.240 nan 0.000 0.516 26 G N 2.498 111.290 108.800 -0.014 0.000 2.777 26 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 26 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 26 G C 1.703 176.552 174.900 -0.084 0.000 1.295 26 G CA 0.776 45.846 45.100 -0.049 0.000 0.800 26 G HN 0.475 nan 8.290 nan 0.000 0.637 27 R N 0.118 120.546 120.500 -0.120 0.000 2.103 27 R HA -0.090 4.250 4.340 -0.000 0.000 0.242 27 R C 2.950 179.164 176.300 -0.144 0.000 1.142 27 R CA 1.510 57.527 56.100 -0.139 0.000 0.960 27 R CB -0.306 29.890 30.300 -0.174 0.000 0.858 27 R HN 0.385 nan 8.270 nan 0.000 0.439 28 R N 0.406 120.791 120.500 -0.191 0.000 2.103 28 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 28 R C 2.380 178.645 176.300 -0.058 0.000 1.132 28 R CA 1.884 57.896 56.100 -0.148 0.000 0.925 28 R CB -0.693 29.488 30.300 -0.198 0.000 0.842 28 R HN 0.240 nan 8.270 nan 0.000 0.430 29 I N 0.921 121.459 120.570 -0.053 0.000 2.208 29 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 29 I C 2.762 178.867 176.117 -0.021 0.000 1.097 29 I CA 1.336 62.623 61.300 -0.021 0.000 1.363 29 I CB -0.544 37.450 38.000 -0.010 0.000 1.051 29 I HN 0.271 nan 8.210 nan 0.000 0.413 30 A N 1.160 123.955 122.820 -0.042 0.000 1.883 30 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 30 A C 2.295 179.841 177.584 -0.064 0.000 1.186 30 A CA 1.759 53.767 52.037 -0.048 0.000 0.624 30 A CB -0.839 18.122 19.000 -0.064 0.000 0.822 30 A HN 0.405 nan 8.150 nan 0.000 0.444 31 I N -0.543 119.982 120.570 -0.075 0.000 2.202 31 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 31 I C 3.021 179.060 176.117 -0.129 0.000 1.091 31 I CA 0.941 62.184 61.300 -0.095 0.000 1.368 31 I CB -0.514 37.458 38.000 -0.048 0.000 1.058 31 I HN 0.362 nan 8.210 nan 0.000 0.410 32 A N 0.478 123.257 122.820 -0.068 0.000 1.892 32 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 32 A C 2.270 179.795 177.584 -0.098 0.000 1.188 32 A CA 1.917 53.893 52.037 -0.102 0.000 0.631 32 A CB -0.781 18.226 19.000 0.012 0.000 0.822 32 A HN 0.480 nan 8.150 nan 0.000 0.447 33 Q N -0.927 118.882 119.800 0.015 0.000 2.050 33 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 33 Q C 2.474 178.460 176.000 -0.024 0.000 0.980 33 Q CA 1.383 57.243 55.803 0.095 0.000 0.840 33 Q CB -0.426 28.372 28.738 0.100 0.000 0.898 33 Q HN 0.694 nan 8.270 nan 0.000 0.424 34 A N 0.312 123.073 122.820 -0.099 0.000 1.948 34 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 34 A C 2.302 179.744 177.584 -0.236 0.000 1.177 34 A CA 1.632 53.581 52.037 -0.146 0.000 0.636 34 A CB -0.782 18.121 19.000 -0.162 0.000 0.815 34 A HN 0.226 nan 8.150 nan 0.000 0.449 35 V N -1.403 118.284 119.914 -0.380 0.000 2.229 35 V HA -0.197 3.923 4.120 -0.000 0.000 0.243 35 V C 2.274 178.071 176.094 -0.494 0.000 1.042 35 V CA 2.058 64.004 62.300 -0.590 0.000 1.000 35 V CB -1.007 30.177 31.823 -1.065 0.000 0.637 35 V HN 0.533 nan 8.190 nan 0.000 0.446 36 F N 0.731 120.429 119.950 -0.420 0.000 2.120 36 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 36 F C 2.427 177.778 175.800 -0.748 0.000 1.095 36 F CA 2.008 59.592 58.000 -0.694 0.000 1.249 36 F CB -0.699 37.955 39.000 -0.576 0.000 0.995 36 F HN 0.075 nan 8.300 nan 0.000 0.480 37 K N 0.188 120.491 120.400 -0.162 0.000 2.063 37 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 37 K C 2.141 178.707 176.600 -0.055 0.000 1.048 37 K CA 1.930 58.186 56.287 -0.051 0.000 0.928 37 K CB -0.388 32.108 32.500 -0.007 0.000 0.713 37 K HN 0.253 nan 8.250 nan 0.000 0.442 38 D N 0.315 120.645 120.400 -0.117 0.000 2.149 38 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 38 D C 2.049 178.315 176.300 -0.057 0.000 0.972 38 D CA 0.741 54.689 54.000 -0.086 0.000 0.835 38 D CB 0.151 40.873 40.800 -0.130 0.000 0.966 38 D HN 0.188 nan 8.370 nan 0.000 0.476 39 L N 0.465 121.613 121.223 -0.125 0.000 1.994 39 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 39 L C 2.112 179.074 176.870 0.153 0.000 1.071 39 L CA 1.639 56.463 54.840 -0.027 0.000 0.745 39 L CB -1.180 40.828 42.059 -0.086 0.000 0.892 39 L HN -0.091 nan 8.230 nan 0.000 0.431 40 F N 0.361 120.361 119.950 0.084 0.000 2.307 40 F HA -0.098 4.428 4.527 -0.000 0.000 0.301 40 F C 2.524 178.345 175.800 0.035 0.000 1.076 40 F CA 0.646 58.680 58.000 0.057 0.000 1.383 40 F CB -1.804 37.206 39.000 0.016 0.000 1.055 40 F HN 0.273 nan 8.300 nan 0.000 0.526 41 A N 0.163 123.102 122.820 0.197 0.000 1.898 41 A HA -0.126 4.193 4.320 -0.000 0.000 0.214 41 A C 1.899 179.537 177.584 0.091 0.000 1.183 41 A CA 1.508 53.612 52.037 0.113 0.000 0.622 41 A CB -0.747 18.291 19.000 0.064 0.000 0.824 41 A HN 0.349 nan 8.150 nan 0.000 0.444 42 N N -1.214 117.541 118.700 0.091 0.000 2.422 42 N HA 0.161 4.901 4.740 -0.000 0.000 0.181 42 N C -0.617 174.951 175.510 0.097 0.000 1.080 42 N CA 0.501 53.597 53.050 0.077 0.000 0.893 42 N CB 0.905 39.428 38.487 0.060 0.000 0.973 42 N HN 0.161 nan 8.380 nan 0.000 0.456 43 V N 2.198 122.193 119.914 0.136 0.000 2.454 43 V HA 0.193 4.313 4.120 -0.000 0.000 0.267 43 V C -1.578 174.603 176.094 0.146 0.000 0.993 43 V CA -1.249 61.137 62.300 0.143 0.000 0.836 43 V CB 1.799 33.731 31.823 0.181 0.000 1.055 43 V HN -0.013 nan 8.190 nan 0.000 0.452 44 P HA -0.231 nan 4.420 nan 0.000 0.212 44 P C 0.904 178.221 177.300 0.029 0.000 1.174 44 P CA 2.154 65.286 63.100 0.054 0.000 0.934 44 P CB 0.194 31.915 31.700 0.035 0.000 0.791 45 D N -0.349 120.072 120.400 0.034 0.000 2.403 45 D HA 0.014 4.654 4.640 -0.000 0.000 0.227 45 D C 1.782 178.102 176.300 0.033 0.000 0.995 45 D CA 0.881 54.890 54.000 0.015 0.000 0.928 45 D CB -0.804 40.009 40.800 0.021 0.000 0.887 45 D HN 0.253 nan 8.370 nan 0.000 0.529 46 A N 0.626 123.503 122.820 0.095 0.000 1.873 46 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 46 A C 2.308 179.972 177.584 0.132 0.000 1.186 46 A CA 1.254 53.420 52.037 0.215 0.000 0.616 46 A CB -0.868 18.391 19.000 0.432 0.000 0.823 46 A HN 0.208 nan 8.150 nan 0.000 0.442 47 V N 0.344 120.111 119.914 -0.246 0.000 2.439 47 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 47 V C 2.637 178.595 176.094 -0.227 0.000 1.074 47 V CA 1.809 63.716 62.300 -0.655 0.000 1.076 47 V CB -1.779 29.568 31.823 -0.794 0.000 0.664 47 V HN 0.605 nan 8.190 nan 0.000 0.461 48 G N -0.306 108.412 108.800 -0.137 0.000 2.535 48 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 48 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 48 G C 1.451 176.280 174.900 -0.118 0.000 1.122 48 G CA 0.573 45.608 45.100 -0.109 0.000 0.769 48 G HN 0.532 nan 8.290 nan 0.000 0.549 49 L N -1.026 120.108 121.223 -0.148 0.000 2.270 49 L HA 0.229 4.569 4.340 -0.000 0.000 0.210 49 L C 1.100 177.637 176.870 -0.556 0.000 1.104 49 L CA 0.236 54.855 54.840 -0.369 0.000 0.804 49 L CB -0.026 41.721 42.059 -0.520 0.000 0.937 49 L HN 0.109 nan 8.230 nan 0.000 0.450 50 F N -0.227 119.651 119.950 -0.121 0.000 2.898 50 F HA 0.267 4.793 4.527 -0.000 0.000 0.290 50 F C 1.872 177.570 175.800 -0.170 0.000 1.195 50 F CA -0.266 57.642 58.000 -0.152 0.000 1.387 50 F CB -0.727 38.182 39.000 -0.151 0.000 0.976 50 F HN -0.125 nan 8.300 nan 0.000 0.510 51 G N 0.577 109.338 108.800 -0.065 0.000 2.421 51 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.216 51 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.216 51 G C 1.929 176.806 174.900 -0.039 0.000 1.171 51 G CA 0.824 45.886 45.100 -0.064 0.000 0.775 51 G HN 0.457 nan 8.290 nan 0.000 0.543 52 A N 0.134 122.931 122.820 -0.040 0.000 2.076 52 A HA 0.095 4.415 4.320 -0.000 0.000 0.220 52 A C 2.031 179.624 177.584 0.015 0.000 1.160 52 A CA 2.037 54.064 52.037 -0.016 0.000 0.653 52 A CB -0.417 18.569 19.000 -0.023 0.000 0.801 52 A HN 1.069 nan 8.150 nan 0.000 0.455 53 V N -4.981 114.951 119.914 0.031 0.000 2.915 53 V HA 0.375 4.495 4.120 -0.000 0.000 0.364 53 V C 0.088 176.253 176.094 0.119 0.000 1.354 53 V CA -0.360 61.995 62.300 0.092 0.000 1.213 53 V CB -0.965 30.904 31.823 0.078 0.000 1.268 53 V HN 0.392 nan 8.190 nan 0.000 0.557 54 K N 1.009 121.420 120.400 0.017 0.000 3.490 54 K HA -0.198 4.122 4.320 -0.000 0.000 0.273 54 K C 1.326 177.782 176.600 -0.240 0.000 0.916 54 K CA 0.603 56.854 56.287 -0.059 0.000 0.718 54 K CB -1.451 31.045 32.500 -0.008 0.000 1.477 54 K HN 0.881 nan 8.250 nan 0.000 0.452 55 G N 0.959 109.559 108.800 -0.334 0.000 2.708 55 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.210 55 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.210 55 G C 0.983 175.499 174.900 -0.640 0.000 1.141 55 G CA 0.775 45.414 45.100 -0.767 0.000 0.788 55 G HN 0.536 nan 8.290 nan 0.000 0.531 56 D N 0.990 121.159 120.400 -0.385 0.000 2.149 56 D HA -0.049 4.591 4.640 -0.000 0.000 0.206 56 D C 0.787 176.958 176.300 -0.214 0.000 0.967 56 D CA 0.421 54.257 54.000 -0.274 0.000 0.848 56 D CB -0.131 40.561 40.800 -0.181 0.000 0.998 56 D HN 0.382 nan 8.370 nan 0.000 0.474 57 E N 1.976 122.066 120.200 -0.182 0.000 1.964 57 E HA 0.127 4.477 4.350 -0.000 0.000 0.264 57 E C 1.473 178.020 176.600 -0.088 0.000 1.120 57 E CA -0.273 56.069 56.400 -0.095 0.000 1.061 57 E CB 1.173 30.849 29.700 -0.041 0.000 1.190 57 E HN 0.066 nan 8.360 nan 0.000 0.459 58 V N 0.002 119.851 119.914 -0.107 0.000 2.828 58 V HA -0.268 3.852 4.120 -0.000 0.000 0.260 58 V C 1.198 177.444 176.094 0.253 0.000 1.101 58 V CA 1.669 64.000 62.300 0.052 0.000 1.123 58 V CB -0.432 31.456 31.823 0.109 0.000 0.704 58 V HN 0.382 nan 8.190 nan 0.000 0.493 59 N N 0.723 119.499 118.700 0.126 0.000 2.270 59 N HA 0.130 4.870 4.740 -0.000 0.000 0.198 59 N C 0.575 176.149 175.510 0.106 0.000 1.117 59 N CA 0.524 53.643 53.050 0.115 0.000 0.845 59 N CB 0.162 38.688 38.487 0.065 0.000 0.980 59 N HN 0.812 nan 8.380 nan 0.000 0.486 60 S N -1.203 114.570 115.700 0.121 0.000 2.576 60 S HA 0.154 4.623 4.470 -0.000 0.000 0.276 60 S C 1.018 175.696 174.600 0.129 0.000 1.339 60 S CA -0.558 57.703 58.200 0.102 0.000 1.039 60 S CB 0.965 64.215 63.200 0.084 0.000 0.902 60 S HN 0.248 nan 8.310 nan 0.000 0.516 61 N N 1.442 120.198 118.700 0.093 0.000 2.104 61 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 61 N C 1.362 176.939 175.510 0.110 0.000 1.024 61 N CA 1.560 54.662 53.050 0.087 0.000 0.853 61 N CB -0.251 38.274 38.487 0.063 0.000 1.008 61 N HN 0.682 nan 8.380 nan 0.000 0.424 62 E N 0.582 120.853 120.200 0.118 0.000 2.086 62 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 62 E C 1.543 178.268 176.600 0.208 0.000 1.012 62 E CA 1.092 57.574 56.400 0.137 0.000 0.812 62 E CB -0.302 29.468 29.700 0.117 0.000 0.743 62 E HN 0.340 nan 8.360 nan 0.000 0.453 63 F N 0.975 120.960 119.950 0.057 0.000 2.234 63 F HA 0.010 4.537 4.527 -0.000 0.000 0.296 63 F C 1.772 177.652 175.800 0.132 0.000 1.089 63 F CA 1.129 59.175 58.000 0.075 0.000 1.343 63 F CB 0.043 39.050 39.000 0.012 0.000 1.040 63 F HN -0.134 nan 8.300 nan 0.000 0.498 64 K N 0.084 120.554 120.400 0.117 0.000 2.009 64 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 64 K C 2.287 178.886 176.600 -0.002 0.000 1.049 64 K CA 1.474 57.777 56.287 0.028 0.000 0.929 64 K CB -0.676 31.863 32.500 0.066 0.000 0.714 64 K HN 0.290 nan 8.250 nan 0.000 0.440 65 A N 1.030 123.880 122.820 0.049 0.000 1.948 65 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 65 A C 1.963 179.580 177.584 0.055 0.000 1.177 65 A CA 2.163 54.234 52.037 0.057 0.000 0.636 65 A CB -0.861 18.188 19.000 0.081 0.000 0.815 65 A HN 0.463 nan 8.150 nan 0.000 0.449 66 H N -0.735 118.297 119.070 -0.063 0.000 2.293 66 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 66 H C 2.124 177.393 175.328 -0.097 0.000 1.082 66 H CA 2.184 58.181 56.048 -0.085 0.000 1.308 66 H CB -0.781 28.869 29.762 -0.187 0.000 1.375 66 H HN 0.428 nan 8.280 nan 0.000 0.495 67 C N 0.771 119.910 119.300 -0.268 0.000 2.376 67 C HA -0.198 4.262 4.460 -0.000 0.000 0.275 67 C C 2.905 177.868 174.990 -0.045 0.000 1.200 67 C CA 1.060 59.989 59.018 -0.148 0.000 1.756 67 C CB -1.110 26.556 27.740 -0.124 0.000 2.050 67 C HN 0.619 nan 8.230 nan 0.000 0.460 68 I N 0.837 121.394 120.570 -0.022 0.000 2.113 68 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 68 I C 2.668 178.824 176.117 0.066 0.000 1.064 68 I CA 1.899 63.219 61.300 0.033 0.000 1.320 68 I CB -1.284 36.733 38.000 0.028 0.000 1.028 68 I HN 0.469 nan 8.210 nan 0.000 0.406 69 R N 0.053 120.564 120.500 0.019 0.000 2.096 69 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 69 R C 2.309 178.636 176.300 0.046 0.000 1.127 69 R CA 1.256 57.379 56.100 0.038 0.000 0.968 69 R CB -0.366 29.947 30.300 0.022 0.000 0.861 69 R HN 0.271 nan 8.270 nan 0.000 0.440 70 V N 0.332 120.230 119.914 -0.027 0.000 2.244 70 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 70 V C 2.395 178.601 176.094 0.187 0.000 1.042 70 V CA 1.598 63.939 62.300 0.067 0.000 1.006 70 V CB -0.481 31.385 31.823 0.071 0.000 0.641 70 V HN 0.090 nan 8.190 nan 0.000 0.446 71 V N 1.065 121.129 119.914 0.250 0.000 2.324 71 V HA -0.340 3.780 4.120 -0.000 0.000 0.250 71 V C 2.383 178.779 176.094 0.502 0.000 1.060 71 V CA 2.648 65.222 62.300 0.458 0.000 1.042 71 V CB -1.116 30.974 31.823 0.446 0.000 0.650 71 V HN 0.730 nan 8.190 nan 0.000 0.450 72 N N 0.754 119.680 118.700 0.376 0.000 2.084 72 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 72 N C 1.890 177.507 175.510 0.177 0.000 1.030 72 N CA 1.905 55.154 53.050 0.332 0.000 0.849 72 N CB -0.673 37.959 38.487 0.242 0.000 1.012 72 N HN 0.370 nan 8.380 nan 0.000 0.423 73 G N 0.605 109.485 108.800 0.134 0.000 2.476 73 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 73 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 73 G C 1.442 176.324 174.900 -0.030 0.000 1.164 73 G CA 1.089 46.227 45.100 0.064 0.000 0.768 73 G HN 0.383 nan 8.290 nan 0.000 0.560 74 L N 0.965 122.160 121.223 -0.047 0.000 2.083 74 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 74 L C 2.207 178.833 176.870 -0.408 0.000 1.083 74 L CA 2.597 57.269 54.840 -0.280 0.000 0.752 74 L CB -0.659 41.203 42.059 -0.329 0.000 0.899 74 L HN 0.309 nan 8.230 nan 0.000 0.433 75 D N -1.344 118.957 120.400 -0.166 0.000 2.097 75 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 75 D C 2.114 178.285 176.300 -0.214 0.000 0.989 75 D CA 1.557 55.463 54.000 -0.157 0.000 0.827 75 D CB 0.020 40.768 40.800 -0.087 0.000 0.966 75 D HN 0.386 nan 8.370 nan 0.000 0.456 76 S N -0.539 115.079 115.700 -0.136 0.000 2.368 76 S HA -0.266 4.204 4.470 -0.000 0.000 0.226 76 S C 2.184 176.684 174.600 -0.168 0.000 1.044 76 S CA 1.939 60.066 58.200 -0.122 0.000 1.062 76 S CB -0.745 62.413 63.200 -0.070 0.000 0.931 76 S HN 0.551 nan 8.310 nan 0.000 0.440 77 S N 1.887 117.458 115.700 -0.215 0.000 2.345 77 S HA -0.030 4.440 4.470 -0.000 0.000 0.220 77 S C 1.856 176.280 174.600 -0.293 0.000 1.031 77 S CA 1.150 59.199 58.200 -0.252 0.000 0.996 77 S CB -0.926 62.089 63.200 -0.309 0.000 0.882 77 S HN 0.465 nan 8.310 nan 0.000 0.445 78 I N 2.530 122.863 120.570 -0.395 0.000 2.118 78 I HA -0.170 4.000 4.170 -0.000 0.000 0.241 78 I C 2.941 178.914 176.117 -0.240 0.000 1.070 78 I CA 1.553 62.616 61.300 -0.396 0.000 1.327 78 I CB -1.187 36.458 38.000 -0.591 0.000 1.034 78 I HN 0.527 nan 8.210 nan 0.000 0.405 79 G N 0.453 109.133 108.800 -0.200 0.000 2.422 79 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 79 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 79 G C 1.521 176.351 174.900 -0.117 0.000 1.140 79 G CA 0.240 45.263 45.100 -0.128 0.000 0.775 79 G HN 0.205 nan 8.290 nan 0.000 0.545 80 L N 0.501 121.643 121.223 -0.135 0.000 2.551 80 L HA 0.292 4.632 4.340 -0.000 0.000 0.228 80 L C 2.481 179.281 176.870 -0.117 0.000 1.153 80 L CA 0.438 55.209 54.840 -0.115 0.000 0.851 80 L CB -0.162 41.827 42.059 -0.117 0.000 0.959 80 L HN 0.155 nan 8.230 nan 0.000 0.451 81 L N -1.566 119.575 121.223 -0.137 0.000 2.261 81 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 81 L C 2.112 178.925 176.870 -0.095 0.000 1.114 81 L CA 0.923 55.685 54.840 -0.131 0.000 0.777 81 L CB -0.396 41.572 42.059 -0.151 0.000 0.910 81 L HN 0.230 nan 8.230 nan 0.000 0.440 82 S N -1.526 114.126 115.700 -0.081 0.000 2.522 82 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 82 S C 0.622 175.188 174.600 -0.056 0.000 0.986 82 S CA 0.485 58.648 58.200 -0.060 0.000 0.929 82 S CB -0.079 63.091 63.200 -0.050 0.000 0.769 82 S HN 0.330 nan 8.310 nan 0.000 0.529 83 D N 0.202 120.563 120.400 -0.064 0.000 2.552 83 D HA 0.309 4.949 4.640 -0.000 0.000 0.285 83 D C -2.306 173.956 176.300 -0.063 0.000 1.206 83 D CA -2.204 51.762 54.000 -0.057 0.000 0.826 83 D CB 0.835 41.604 40.800 -0.052 0.000 1.179 83 D HN -0.118 nan 8.370 nan 0.000 0.508 84 P HA -0.236 nan 4.420 nan 0.000 0.218 84 P C 1.309 178.571 177.300 -0.062 0.000 1.154 84 P CA 2.168 65.226 63.100 -0.069 0.000 0.872 84 P CB 0.299 31.962 31.700 -0.063 0.000 0.790 85 A N -1.222 121.567 122.820 -0.052 0.000 1.892 85 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 85 A C 2.261 179.817 177.584 -0.048 0.000 1.188 85 A CA 2.863 54.872 52.037 -0.045 0.000 0.631 85 A CB -1.863 17.114 19.000 -0.038 0.000 0.822 85 A HN 0.214 nan 8.150 nan 0.000 0.447 86 T N -0.374 114.150 114.554 -0.051 0.000 2.942 86 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 86 T C 1.804 176.466 174.700 -0.063 0.000 1.062 86 T CA 1.079 63.147 62.100 -0.053 0.000 1.139 86 T CB -0.283 68.553 68.868 -0.053 0.000 0.883 86 T HN 0.347 nan 8.240 nan 0.000 0.468 87 L N 2.116 123.294 121.223 -0.074 0.000 2.012 87 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 87 L C 1.820 178.641 176.870 -0.083 0.000 1.073 87 L CA 1.843 56.628 54.840 -0.091 0.000 0.748 87 L CB -0.988 41.006 42.059 -0.108 0.000 0.891 87 L HN 0.222 nan 8.230 nan 0.000 0.431 88 N N -0.887 117.769 118.700 -0.073 0.000 2.061 88 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 88 N C 1.687 177.168 175.510 -0.049 0.000 1.030 88 N CA 1.502 54.513 53.050 -0.065 0.000 0.856 88 N CB -0.089 38.365 38.487 -0.056 0.000 1.023 88 N HN 0.435 nan 8.380 nan 0.000 0.424 89 E N 0.753 120.929 120.200 -0.040 0.000 2.051 89 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 89 E C 2.021 178.616 176.600 -0.009 0.000 0.991 89 E CA 1.029 57.415 56.400 -0.022 0.000 0.799 89 E CB -0.380 29.302 29.700 -0.029 0.000 0.748 89 E HN 0.353 nan 8.360 nan 0.000 0.449 90 Q N 1.001 120.781 119.800 -0.034 0.000 2.061 90 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 90 Q C 2.259 178.260 176.000 0.001 0.000 0.984 90 Q CA 1.367 57.154 55.803 -0.026 0.000 0.846 90 Q CB -0.449 28.252 28.738 -0.061 0.000 0.902 90 Q HN 0.274 nan 8.270 nan 0.000 0.421 91 L N -0.133 121.062 121.223 -0.047 0.000 2.093 91 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 91 L C 2.572 179.416 176.870 -0.043 0.000 1.085 91 L CA 1.252 56.049 54.840 -0.072 0.000 0.755 91 L CB -0.683 41.302 42.059 -0.123 0.000 0.904 91 L HN 0.290 nan 8.230 nan 0.000 0.435 92 S N -0.852 114.837 115.700 -0.018 0.000 2.382 92 S HA -0.275 4.194 4.470 -0.000 0.000 0.228 92 S C 2.005 176.628 174.600 0.038 0.000 1.027 92 S CA 1.525 59.721 58.200 -0.006 0.000 0.991 92 S CB -0.214 62.987 63.200 0.002 0.000 0.823 92 S HN 0.562 nan 8.310 nan 0.000 0.469 93 H N 0.916 119.974 119.070 -0.021 0.000 2.293 93 H HA 0.090 4.646 4.556 -0.000 0.000 0.300 93 H C 1.997 177.346 175.328 0.035 0.000 1.082 93 H CA 2.120 58.172 56.048 0.007 0.000 1.308 93 H CB -0.439 29.327 29.762 0.007 0.000 1.375 93 H HN 0.333 nan 8.280 nan 0.000 0.495 94 L N -0.243 121.061 121.223 0.134 0.000 2.079 94 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 94 L C 2.814 179.724 176.870 0.066 0.000 1.081 94 L CA 1.009 55.914 54.840 0.109 0.000 0.752 94 L CB -0.704 41.377 42.059 0.037 0.000 0.896 94 L HN 0.454 nan 8.230 nan 0.000 0.433 95 A N -0.385 122.419 122.820 -0.026 0.000 1.865 95 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 95 A C 2.366 179.962 177.584 0.019 0.000 1.191 95 A CA 2.555 54.561 52.037 -0.053 0.000 0.623 95 A CB -1.043 17.907 19.000 -0.083 0.000 0.826 95 A HN 0.384 nan 8.150 nan 0.000 0.444 96 T N 0.231 114.771 114.554 -0.023 0.000 2.720 96 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 96 T C 1.991 176.682 174.700 -0.016 0.000 1.037 96 T CA 1.746 63.820 62.100 -0.043 0.000 1.144 96 T CB -0.338 68.460 68.868 -0.116 0.000 0.864 96 T HN 0.626 nan 8.240 nan 0.000 0.444 97 Q N -0.321 119.474 119.800 -0.009 0.000 2.291 97 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 97 Q C 1.883 177.931 176.000 0.080 0.000 0.976 97 Q CA 1.290 57.113 55.803 0.034 0.000 0.875 97 Q CB -0.142 28.648 28.738 0.087 0.000 0.927 97 Q HN 0.664 nan 8.270 nan 0.000 0.450 98 H N -0.165 118.934 119.070 0.048 0.000 2.553 98 H HA 0.088 4.644 4.556 -0.000 0.000 0.276 98 H C 1.474 176.838 175.328 0.060 0.000 0.979 98 H CA 0.570 56.679 56.048 0.101 0.000 1.268 98 H CB 0.402 30.283 29.762 0.198 0.000 1.450 98 H HN 0.080 nan 8.280 nan 0.000 0.527 99 K N 0.469 120.948 120.400 0.131 0.000 2.209 99 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 99 K C 2.009 178.631 176.600 0.037 0.000 1.048 99 K CA 0.997 57.324 56.287 0.066 0.000 0.940 99 K CB 0.105 32.622 32.500 0.028 0.000 0.729 99 K HN 0.185 nan 8.250 nan 0.000 0.451 100 A N 1.271 124.104 122.820 0.021 0.000 2.209 100 A HA -0.029 4.291 4.320 -0.000 0.000 0.212 100 A C 0.534 178.109 177.584 -0.015 0.000 1.158 100 A CA 0.512 52.547 52.037 -0.003 0.000 0.742 100 A CB 0.061 19.053 19.000 -0.014 0.000 0.790 100 A HN 0.014 nan 8.150 nan 0.000 0.472 101 R N 0.749 121.239 120.500 -0.016 0.000 2.288 101 R HA 0.387 4.726 4.340 -0.000 0.000 0.326 101 R C -0.825 175.462 176.300 -0.022 0.000 0.959 101 R CA -0.114 55.959 56.100 -0.045 0.000 0.834 101 R CB 0.997 31.237 30.300 -0.100 0.000 1.157 101 R HN 0.178 nan 8.270 nan 0.000 0.470 102 S N 0.674 116.358 115.700 -0.027 0.000 2.516 102 S HA 0.371 4.841 4.470 -0.000 0.000 0.282 102 S C 1.245 175.832 174.600 -0.022 0.000 1.286 102 S CA 0.966 59.158 58.200 -0.013 0.000 1.066 102 S CB 0.934 64.125 63.200 -0.015 0.000 0.884 102 S HN 0.875 nan 8.310 nan 0.000 0.491 103 G N 2.088 110.891 108.800 0.006 0.000 2.316 103 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.203 103 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.203 103 G C -0.001 174.929 174.900 0.051 0.000 0.999 103 G CA -0.390 44.716 45.100 0.010 0.000 0.649 103 G HN 0.680 nan 8.290 nan 0.000 0.489 104 V N 3.691 123.649 119.914 0.073 0.000 2.397 104 V HA 0.497 4.617 4.120 -0.000 0.000 0.262 104 V C 1.041 177.264 176.094 0.214 0.000 1.047 104 V CA 0.791 63.197 62.300 0.177 0.000 1.003 104 V CB 0.277 32.243 31.823 0.239 0.000 1.037 104 V HN 0.748 nan 8.190 nan 0.000 0.480 105 T N 1.281 115.974 114.554 0.233 0.000 2.925 105 T HA 0.380 4.730 4.350 -0.000 0.000 0.285 105 T C 0.949 175.818 174.700 0.282 0.000 1.021 105 T CA -0.798 61.424 62.100 0.203 0.000 1.042 105 T CB 1.874 70.834 68.868 0.153 0.000 1.037 105 T HN 0.506 nan 8.240 nan 0.000 0.481 106 K N 1.280 121.787 120.400 0.177 0.000 2.103 106 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 106 K C 2.236 178.974 176.600 0.231 0.000 1.048 106 K CA 1.716 58.092 56.287 0.148 0.000 0.930 106 K CB -0.987 31.544 32.500 0.050 0.000 0.716 106 K HN 0.826 nan 8.250 nan 0.000 0.444 107 G N -0.413 108.501 108.800 0.190 0.000 2.509 107 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 107 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 107 G C 1.371 176.404 174.900 0.222 0.000 1.124 107 G CA 0.627 45.835 45.100 0.180 0.000 0.776 107 G HN 0.473 nan 8.290 nan 0.000 0.547 108 G N 0.531 109.495 108.800 0.273 0.000 2.402 108 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 108 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 108 G C 1.497 176.543 174.900 0.244 0.000 1.162 108 G CA 0.496 45.746 45.100 0.251 0.000 0.777 108 G HN 0.317 nan 8.290 nan 0.000 0.539 109 F N 1.412 121.480 119.950 0.197 0.000 2.075 109 F HA -0.068 4.458 4.527 -0.000 0.000 0.297 109 F C 3.108 179.033 175.800 0.209 0.000 1.113 109 F CA 1.436 59.565 58.000 0.215 0.000 1.218 109 F CB -0.756 38.337 39.000 0.154 0.000 0.984 109 F HN 0.194 nan 8.300 nan 0.000 0.472 110 S N -0.314 115.599 115.700 0.355 0.000 2.413 110 S HA -0.310 4.159 4.470 -0.000 0.000 0.237 110 S C 2.131 176.848 174.600 0.194 0.000 1.044 110 S CA 1.410 59.753 58.200 0.239 0.000 1.024 110 S CB -0.533 62.774 63.200 0.179 0.000 0.829 110 S HN 0.361 nan 8.310 nan 0.000 0.475 111 A N 1.045 123.976 122.820 0.185 0.000 1.843 111 A HA 0.182 4.502 4.320 -0.000 0.000 0.213 111 A C 2.168 179.827 177.584 0.125 0.000 1.202 111 A CA 1.058 53.179 52.037 0.140 0.000 0.607 111 A CB -0.961 18.123 19.000 0.140 0.000 0.847 111 A HN 0.593 nan 8.150 nan 0.000 0.445 112 I N -0.137 120.517 120.570 0.140 0.000 2.315 112 I HA -0.317 3.853 4.170 -0.000 0.000 0.251 112 I C 2.585 178.817 176.117 0.192 0.000 1.125 112 I CA 1.254 62.629 61.300 0.126 0.000 1.392 112 I CB -0.077 38.002 38.000 0.130 0.000 1.065 112 I HN 0.367 nan 8.210 nan 0.000 0.424 113 A N -0.079 122.858 122.820 0.196 0.000 1.877 113 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 113 A C 2.180 179.758 177.584 -0.010 0.000 1.186 113 A CA 1.757 53.794 52.037 -0.000 0.000 0.620 113 A CB -0.656 18.434 19.000 0.149 0.000 0.822 113 A HN 0.577 nan 8.150 nan 0.000 0.443 114 Q N -0.260 119.572 119.800 0.052 0.000 2.096 114 Q HA -0.141 4.198 4.340 -0.000 0.000 0.204 114 Q C 2.512 178.511 176.000 -0.003 0.000 0.982 114 Q CA 1.755 57.579 55.803 0.036 0.000 0.850 114 Q CB -0.247 28.519 28.738 0.046 0.000 0.901 114 Q HN 0.670 nan 8.270 nan 0.000 0.422 115 S N 0.598 116.285 115.700 -0.021 0.000 2.359 115 S HA -0.187 4.283 4.470 -0.000 0.000 0.222 115 S C 1.603 176.103 174.600 -0.167 0.000 1.038 115 S CA 1.369 59.501 58.200 -0.112 0.000 1.051 115 S CB -0.535 62.560 63.200 -0.175 0.000 0.944 115 S HN 0.282 nan 8.310 nan 0.000 0.433 116 F N 1.493 121.320 119.950 -0.204 0.000 2.087 116 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 116 F C 2.173 177.767 175.800 -0.344 0.000 1.100 116 F CA 1.223 59.075 58.000 -0.245 0.000 1.226 116 F CB -0.469 38.403 39.000 -0.214 0.000 0.983 116 F HN 0.132 nan 8.300 nan 0.000 0.479 117 L N -0.702 120.489 121.223 -0.053 0.000 2.187 117 L HA -0.248 4.091 4.340 -0.000 0.000 0.213 117 L C 2.475 179.259 176.870 -0.143 0.000 1.100 117 L CA 1.303 56.093 54.840 -0.084 0.000 0.765 117 L CB -0.357 41.734 42.059 0.053 0.000 0.904 117 L HN 0.098 nan 8.230 nan 0.000 0.437 118 R N -1.482 118.933 120.500 -0.142 0.000 2.127 118 R HA -0.043 4.297 4.340 -0.000 0.000 0.217 118 R C 2.043 178.214 176.300 -0.215 0.000 1.074 118 R CA 0.744 56.758 56.100 -0.143 0.000 0.991 118 R CB 0.106 30.342 30.300 -0.107 0.000 0.895 118 R HN 0.207 nan 8.270 nan 0.000 0.450 119 V N 0.619 120.365 119.914 -0.279 0.000 2.300 119 V HA -0.188 3.932 4.120 -0.000 0.000 0.241 119 V C 2.351 178.206 176.094 -0.397 0.000 1.034 119 V CA 1.129 63.245 62.300 -0.307 0.000 1.021 119 V CB -0.374 31.247 31.823 -0.335 0.000 0.662 119 V HN 0.171 nan 8.190 nan 0.000 0.458 120 M N 0.619 119.884 119.600 -0.559 0.000 2.147 120 M HA -0.177 4.302 4.480 -0.000 0.000 0.253 120 M C 0.286 176.070 176.300 -0.861 0.000 1.075 120 M CA 2.398 57.209 55.300 -0.815 0.000 1.085 120 M CB -2.721 28.998 32.600 -1.468 0.000 1.305 120 M HN 0.292 nan 8.290 nan 0.000 0.409 121 P HA -0.186 nan 4.420 nan 0.000 0.220 121 P C 1.255 178.403 177.300 -0.252 0.000 1.144 121 P CA 1.504 64.300 63.100 -0.507 0.000 0.800 121 P CB -0.344 31.208 31.700 -0.246 0.000 0.772 122 Q N -0.837 118.810 119.800 -0.254 0.000 2.137 122 Q HA -0.021 4.319 4.340 -0.000 0.000 0.198 122 Q C 2.250 178.164 176.000 -0.142 0.000 0.960 122 Q CA 0.864 56.570 55.803 -0.162 0.000 0.847 122 Q CB -0.308 28.339 28.738 -0.153 0.000 0.915 122 Q HN 0.159 nan 8.270 nan 0.000 0.448 123 V N -0.063 119.745 119.914 -0.177 0.000 2.922 123 V HA 0.267 4.387 4.120 -0.000 0.000 0.242 123 V C 0.560 176.587 176.094 -0.112 0.000 1.094 123 V CA 0.469 62.688 62.300 -0.135 0.000 1.106 123 V CB 0.312 32.052 31.823 -0.140 0.000 0.799 123 V HN 0.240 nan 8.190 nan 0.000 0.474 124 A N 0.122 122.855 122.820 -0.146 0.000 2.425 124 A HA 0.492 4.811 4.320 -0.000 0.000 0.242 124 A C 1.235 178.819 177.584 0.000 0.000 1.077 124 A CA 0.692 52.695 52.037 -0.057 0.000 0.781 124 A CB 0.479 19.448 19.000 -0.052 0.000 1.020 124 A HN 0.476 nan 8.150 nan 0.000 0.494 125 S N -0.354 115.376 115.700 0.050 0.000 2.163 125 S HA -0.029 4.441 4.470 -0.000 0.000 0.151 125 S C 0.671 175.329 174.600 0.095 0.000 1.382 125 S CA 0.366 58.599 58.200 0.055 0.000 2.383 125 S CB -0.364 62.867 63.200 0.052 0.000 0.325 125 S HN 0.792 nan 8.310 nan 0.000 0.349 126 C N 3.186 122.544 119.300 0.097 0.000 2.551 126 C HA 0.337 4.796 4.460 -0.000 0.000 0.378 126 C C 0.144 175.229 174.990 0.158 0.000 1.101 126 C CA -0.699 58.382 59.018 0.104 0.000 1.360 126 C CB -2.580 25.200 27.740 0.067 0.000 1.895 126 C HN 0.463 nan 8.230 nan 0.000 0.540 127 F N 3.947 123.902 119.950 0.008 0.000 2.429 127 F HA 0.293 4.820 4.527 -0.000 0.000 0.348 127 F C 0.511 176.327 175.800 0.027 0.000 1.109 127 F CA 0.003 58.007 58.000 0.007 0.000 1.232 127 F CB 0.448 39.417 39.000 -0.050 0.000 1.157 127 F HN 0.476 nan 8.300 nan 0.000 0.564 128 N N 7.764 126.023 118.700 -0.734 0.000 2.706 128 N HA 0.283 5.023 4.740 -0.000 0.000 0.240 128 N C -2.021 172.969 175.510 -0.867 0.000 1.039 128 N CA -2.542 50.182 53.050 -0.543 0.000 0.888 128 N CB 1.104 39.450 38.487 -0.235 0.000 1.128 128 N HN 0.269 nan 8.380 nan 0.000 0.512 129 P HA -0.161 nan 4.420 nan 0.000 0.214 129 P C 0.501 177.756 177.300 -0.076 0.000 1.163 129 P CA 1.278 64.154 63.100 -0.374 0.000 0.889 129 P CB 0.593 32.282 31.700 -0.019 0.000 0.790 130 D N 0.256 120.619 120.400 -0.061 0.000 2.103 130 D HA -0.155 4.485 4.640 -0.000 0.000 0.190 130 D C 2.277 178.587 176.300 0.017 0.000 0.997 130 D CA 1.961 55.961 54.000 0.001 0.000 0.833 130 D CB -1.098 39.695 40.800 -0.013 0.000 0.961 130 D HN 0.132 nan 8.370 nan 0.000 0.447 131 A N 1.444 124.253 122.820 -0.017 0.000 1.865 131 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 131 A C 2.184 179.795 177.584 0.045 0.000 1.191 131 A CA 1.791 53.828 52.037 -0.000 0.000 0.623 131 A CB -1.363 17.628 19.000 -0.014 0.000 0.826 131 A HN 0.525 nan 8.150 nan 0.000 0.444 132 W N 1.046 122.274 121.300 -0.120 0.000 2.317 132 W HA -0.227 4.433 4.660 -0.000 0.000 0.318 132 W C 2.395 178.956 176.519 0.070 0.000 1.227 132 W CA 2.458 59.796 57.345 -0.010 0.000 1.269 132 W CB -0.920 28.540 29.460 -0.000 0.000 1.155 132 W HN 0.389 nan 8.180 nan 0.000 0.484 133 S N 0.577 116.463 115.700 0.311 0.000 2.359 133 S HA -0.254 4.216 4.470 -0.000 0.000 0.222 133 S C 2.063 176.700 174.600 0.061 0.000 1.038 133 S CA 2.109 60.438 58.200 0.215 0.000 1.051 133 S CB -0.469 62.852 63.200 0.202 0.000 0.944 133 S HN 0.311 nan 8.310 nan 0.000 0.433 134 R N -0.332 120.184 120.500 0.026 0.000 2.133 134 R HA -0.172 4.168 4.340 -0.000 0.000 0.245 134 R C 2.593 178.850 176.300 -0.071 0.000 1.137 134 R CA 2.030 58.121 56.100 -0.015 0.000 0.947 134 R CB -1.029 29.258 30.300 -0.021 0.000 0.865 134 R HN 0.485 nan 8.270 nan 0.000 0.437 135 c N -0.660 117.862 118.600 -0.130 0.000 2.450 135 c HA -0.031 4.539 4.570 -0.000 0.000 0.279 135 c C 2.339 176.236 174.090 -0.322 0.000 1.335 135 c CA -0.187 56.012 56.329 -0.218 0.000 1.749 135 c CB -0.995 41.372 42.510 -0.238 0.000 1.963 135 c HN 0.435 nan 8.230 nan 0.000 0.501 136 F N 2.773 122.400 119.950 -0.537 0.000 2.102 136 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 136 F C 2.248 177.862 175.800 -0.309 0.000 1.105 136 F CA 1.780 59.423 58.000 -0.595 0.000 1.239 136 F CB -0.442 38.156 39.000 -0.670 0.000 0.991 136 F HN 0.227 nan 8.300 nan 0.000 0.474 137 N N 0.441 119.151 118.700 0.018 0.000 2.289 137 N HA -0.207 4.533 4.740 -0.000 0.000 0.184 137 N C 1.910 177.349 175.510 -0.119 0.000 1.016 137 N CA 1.145 54.200 53.050 0.008 0.000 0.872 137 N CB -0.458 38.063 38.487 0.056 0.000 0.973 137 N HN 0.242 nan 8.380 nan 0.000 0.433 138 R N 1.788 122.188 120.500 -0.166 0.000 2.081 138 R HA 0.078 4.418 4.340 -0.000 0.000 0.235 138 R C 2.028 178.186 176.300 -0.236 0.000 1.131 138 R CA 1.033 57.028 56.100 -0.175 0.000 0.960 138 R CB -0.795 29.403 30.300 -0.171 0.000 0.856 138 R HN 0.214 nan 8.270 nan 0.000 0.436 139 I N 0.014 120.377 120.570 -0.346 0.000 2.252 139 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 139 I C 1.945 177.833 176.117 -0.381 0.000 1.102 139 I CA 1.649 62.705 61.300 -0.406 0.000 1.385 139 I CB -0.563 37.080 38.000 -0.596 0.000 1.064 139 I HN 0.237 nan 8.210 nan 0.000 0.414 140 T N 0.373 114.694 114.554 -0.388 0.000 2.622 140 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 140 T C 1.925 176.455 174.700 -0.283 0.000 1.047 140 T CA 2.356 64.292 62.100 -0.273 0.000 1.159 140 T CB -0.392 68.433 68.868 -0.071 0.000 0.863 140 T HN 0.349 nan 8.240 nan 0.000 0.422 141 T N 0.946 115.380 114.554 -0.200 0.000 2.653 141 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 141 T C 2.002 176.583 174.700 -0.198 0.000 1.037 141 T CA 1.691 63.688 62.100 -0.172 0.000 1.159 141 T CB -0.962 67.831 68.868 -0.125 0.000 0.859 141 T HN 0.556 nan 8.240 nan 0.000 0.449 142 G N 0.599 109.276 108.800 -0.204 0.000 2.404 142 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.215 142 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.215 142 G C 1.561 176.328 174.900 -0.222 0.000 1.174 142 G CA 0.645 45.635 45.100 -0.185 0.000 0.780 142 G HN 0.437 nan 8.290 nan 0.000 0.537 143 M N 0.278 119.700 119.600 -0.296 0.000 2.202 143 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 143 M C 1.600 177.613 176.300 -0.478 0.000 1.063 143 M CA 1.108 56.187 55.300 -0.369 0.000 1.097 143 M CB -0.029 32.314 32.600 -0.429 0.000 1.382 143 M HN 0.198 nan 8.290 nan 0.000 0.413 144 T N 1.032 115.267 114.554 -0.533 0.000 3.400 144 T HA 0.138 4.487 4.350 -0.000 0.000 0.362 144 T C 0.784 175.336 174.700 -0.248 0.000 1.823 144 T CA -0.345 61.466 62.100 -0.482 0.000 1.374 144 T CB 0.162 68.643 68.868 -0.646 0.000 1.130 144 T HN 0.172 nan 8.240 nan 0.000 0.744 145 E N 2.552 122.647 120.200 -0.175 0.000 2.024 145 E HA 0.070 4.420 4.350 -0.000 0.000 0.190 145 E C -0.498 176.057 176.600 -0.076 0.000 0.974 145 E CA 0.839 57.173 56.400 -0.111 0.000 0.810 145 E CB -0.303 29.345 29.700 -0.088 0.000 0.775 145 E HN 0.568 nan 8.360 nan 0.000 0.453 146 P HA 0.154 nan 4.420 nan 0.000 0.259 146 P C 0.552 177.841 177.300 -0.018 0.000 1.233 146 P CA 0.086 63.167 63.100 -0.032 0.000 0.827 146 P CB 0.426 32.113 31.700 -0.022 0.000 1.154 147 L N 0.969 122.178 121.223 -0.023 0.000 2.573 147 L HA -0.052 4.288 4.340 -0.000 0.000 0.290 147 L C -0.923 175.957 176.870 0.017 0.000 1.247 147 L CA -0.946 53.901 54.840 0.011 0.000 0.876 147 L CB -0.746 41.323 42.059 0.017 0.000 1.123 147 L HN -0.067 nan 8.230 nan 0.000 0.505 148 P HA -0.072 nan 4.420 nan 0.000 0.211 148 P C -0.427 176.897 177.300 0.040 0.000 0.969 148 P CA 1.059 64.180 63.100 0.036 0.000 0.938 148 P CB 0.242 31.968 31.700 0.044 0.000 0.603 149 A N 0.000 122.855 122.820 0.058 0.000 2.254 149 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 149 A CA 0.000 52.075 52.037 0.064 0.000 0.836 149 A CB 0.000 19.027 19.000 0.045 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486