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 3e0j_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADQLYLENID EFVTDQNKIV TYKWLSYTLG VHVNQAKQML YDYVERKRKE DATA SEQUENCE NSGAQLHVTY LVSGSLIQNG HSCHKVAVVR EDKLEAVKSK LAVTASIHVY DATA SEQUENCE SIQKAMLKDS GPLFNTDYDI LKSNLQNCSK FSAIQCAAAV PRA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.038 0.000 1.274 2 A CA 0.000 52.062 52.037 0.042 0.000 0.836 2 A CB 0.000 19.030 19.000 0.049 0.000 0.831 3 D N -0.091 120.332 120.400 0.039 0.000 2.126 3 D HA -0.289 4.351 4.640 -0.000 0.000 0.190 3 D C 1.353 177.379 176.300 -0.457 0.000 1.001 3 D CA 2.323 56.270 54.000 -0.088 0.000 0.841 3 D CB -0.545 40.266 40.800 0.018 0.000 0.949 3 D HN 0.331 nan 8.370 nan 0.000 0.446 4 Q N -0.293 119.359 119.800 -0.247 0.000 2.389 4 Q HA -0.099 4.241 4.340 -0.000 0.000 0.213 4 Q C 1.939 177.801 176.000 -0.230 0.000 0.989 4 Q CA 0.566 56.229 55.803 -0.234 0.000 0.891 4 Q CB -0.468 28.198 28.738 -0.121 0.000 0.923 4 Q HN 0.425 nan 8.270 nan 0.000 0.455 5 L N -0.639 120.469 121.223 -0.191 0.000 2.034 5 L HA -0.106 4.234 4.340 -0.000 0.000 0.203 5 L C 1.964 178.788 176.870 -0.078 0.000 1.074 5 L CA 1.925 56.707 54.840 -0.097 0.000 0.748 5 L CB -1.271 40.779 42.059 -0.015 0.000 0.905 5 L HN 0.473 nan 8.230 nan 0.000 0.439 6 Y N -1.374 118.935 120.300 0.015 0.000 2.315 6 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 6 Y C 2.024 177.947 175.900 0.039 0.000 1.154 6 Y CA 1.225 59.339 58.100 0.023 0.000 1.229 6 Y CB -1.434 37.051 38.460 0.042 0.000 0.980 6 Y HN 0.165 nan 8.280 nan 0.000 0.540 7 L N 0.536 121.578 121.223 -0.302 0.000 1.994 7 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 7 L C 2.614 179.514 176.870 0.050 0.000 1.071 7 L CA 1.918 56.729 54.840 -0.050 0.000 0.745 7 L CB -0.574 41.363 42.059 -0.202 0.000 0.892 7 L HN 0.266 nan 8.230 nan 0.000 0.431 8 E N -0.004 120.167 120.200 -0.048 0.000 2.038 8 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 8 E C 1.949 178.473 176.600 -0.126 0.000 1.000 8 E CA 1.241 57.609 56.400 -0.053 0.000 0.803 8 E CB -0.305 29.350 29.700 -0.075 0.000 0.750 8 E HN 0.459 nan 8.360 nan 0.000 0.448 9 N N 1.054 119.651 118.700 -0.172 0.000 2.064 9 N HA -0.231 4.509 4.740 -0.000 0.000 0.200 9 N C 2.031 177.150 175.510 -0.652 0.000 1.028 9 N CA 1.499 54.307 53.050 -0.404 0.000 0.880 9 N CB -0.431 37.941 38.487 -0.192 0.000 1.062 9 N HN 0.207 nan 8.380 nan 0.000 0.454 10 I N 0.835 121.280 120.570 -0.209 0.000 2.226 10 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 10 I C 2.103 178.108 176.117 -0.186 0.000 1.100 10 I CA 1.020 62.255 61.300 -0.108 0.000 1.374 10 I CB -0.346 37.499 38.000 -0.258 0.000 1.057 10 I HN 0.034 nan 8.210 nan 0.000 0.413 11 D N 1.193 121.564 120.400 -0.049 0.000 2.088 11 D HA -0.220 4.420 4.640 -0.000 0.000 0.191 11 D C 2.053 178.351 176.300 -0.004 0.000 0.992 11 D CA 1.528 55.591 54.000 0.104 0.000 0.831 11 D CB -0.146 40.757 40.800 0.172 0.000 0.973 11 D HN 0.285 nan 8.370 nan 0.000 0.447 12 E N -0.961 119.176 120.200 -0.106 0.000 2.187 12 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 12 E C 2.214 178.809 176.600 -0.007 0.000 1.004 12 E CA 0.829 57.163 56.400 -0.111 0.000 0.813 12 E CB -0.204 29.360 29.700 -0.227 0.000 0.736 12 E HN 0.441 nan 8.360 nan 0.000 0.468 13 F N -0.412 119.538 119.950 0.001 0.000 2.094 13 F HA -0.182 4.345 4.527 0.000 0.000 0.291 13 F C 2.283 178.032 175.800 -0.085 0.000 1.109 13 F CA 0.364 58.348 58.000 -0.027 0.000 1.221 13 F CB -0.183 38.808 39.000 -0.015 0.000 1.014 13 F HN -0.094 nan 8.300 nan 0.000 0.473 14 V N 0.258 120.237 119.914 0.110 0.000 2.221 14 V HA -0.280 3.840 4.120 -0.000 0.000 0.240 14 V C 2.507 178.623 176.094 0.037 0.000 1.041 14 V CA 2.403 64.717 62.300 0.023 0.000 0.991 14 V CB -1.469 30.356 31.823 0.003 0.000 0.634 14 V HN 0.494 nan 8.190 nan 0.000 0.450 15 T N -1.573 113.017 114.554 0.059 0.000 2.643 15 T HA -0.240 4.110 4.350 -0.000 0.000 0.264 15 T C 1.673 176.394 174.700 0.035 0.000 1.045 15 T CA 1.875 64.003 62.100 0.048 0.000 1.155 15 T CB -0.580 68.326 68.868 0.063 0.000 0.863 15 T HN 0.430 nan 8.240 nan 0.000 0.420 16 D N 1.237 121.660 120.400 0.038 0.000 2.085 16 D HA -0.044 4.596 4.640 -0.000 0.000 0.199 16 D C 2.565 178.890 176.300 0.041 0.000 0.981 16 D CA 1.156 55.176 54.000 0.033 0.000 0.834 16 D CB -0.200 40.615 40.800 0.025 0.000 0.992 16 D HN 0.565 nan 8.370 nan 0.000 0.457 17 Q N 0.064 119.904 119.800 0.066 0.000 2.311 17 Q HA 0.010 4.350 4.340 -0.000 0.000 0.203 17 Q C -0.108 175.907 176.000 0.025 0.000 0.954 17 Q CA 0.109 55.953 55.803 0.068 0.000 0.885 17 Q CB 0.304 29.127 28.738 0.141 0.000 0.963 17 Q HN 0.219 nan 8.270 nan 0.000 0.471 18 N N 1.433 120.141 118.700 0.012 0.000 2.780 18 N HA -0.124 4.616 4.740 -0.000 0.000 0.247 18 N C -1.176 174.293 175.510 -0.067 0.000 1.076 18 N CA 0.896 53.935 53.050 -0.018 0.000 0.688 18 N CB -0.748 37.734 38.487 -0.008 0.000 0.957 18 N HN 0.285 nan 8.380 nan 0.000 0.551 19 K N 0.545 120.873 120.400 -0.120 0.000 2.156 19 K HA 0.518 4.838 4.320 -0.000 0.000 0.254 19 K C 0.599 177.000 176.600 -0.332 0.000 0.950 19 K CA -0.673 55.450 56.287 -0.273 0.000 0.849 19 K CB 1.664 33.901 32.500 -0.438 0.000 1.100 19 K HN 0.088 nan 8.250 nan 0.000 0.434 20 I N 2.877 123.222 120.570 -0.374 0.000 2.379 20 I HA 0.045 4.215 4.170 -0.000 0.000 0.290 20 I C -0.246 175.580 176.117 -0.485 0.000 1.063 20 I CA -0.586 60.532 61.300 -0.304 0.000 1.351 20 I CB 0.822 38.707 38.000 -0.192 0.000 1.410 20 I HN 0.152 nan 8.210 nan 0.000 0.505 21 V N 6.055 125.767 119.914 -0.337 0.000 2.320 21 V HA 0.176 4.296 4.120 -0.000 0.000 0.265 21 V C 0.605 176.653 176.094 -0.078 0.000 1.048 21 V CA -0.454 61.679 62.300 -0.279 0.000 0.865 21 V CB 0.844 32.569 31.823 -0.162 0.000 1.043 21 V HN 0.836 nan 8.190 nan 0.000 0.474 22 T N 1.399 115.943 114.554 -0.017 0.000 2.902 22 T HA 0.406 4.756 4.350 -0.000 0.000 0.283 22 T C 1.080 175.840 174.700 0.100 0.000 1.009 22 T CA -0.330 61.774 62.100 0.007 0.000 1.051 22 T CB 1.115 69.957 68.868 -0.044 0.000 0.999 22 T HN 0.609 nan 8.240 nan 0.000 0.474 23 Y N 1.634 121.823 120.300 -0.185 0.000 2.114 23 Y HA -0.163 4.387 4.550 -0.000 0.000 0.282 23 Y C 2.504 178.324 175.900 -0.134 0.000 1.165 23 Y CA 1.362 59.387 58.100 -0.125 0.000 1.148 23 Y CB -0.448 37.941 38.460 -0.119 0.000 0.972 23 Y HN 0.636 nan 8.280 nan 0.000 0.504 24 K N 0.139 119.907 120.400 -1.053 0.000 2.001 24 K HA -0.285 4.035 4.320 -0.000 0.000 0.214 24 K C 2.011 178.406 176.600 -0.341 0.000 1.050 24 K CA 2.256 58.023 56.287 -0.866 0.000 0.934 24 K CB -0.745 31.348 32.500 -0.679 0.000 0.718 24 K HN 0.575 nan 8.250 nan 0.000 0.443 25 W N 1.107 122.242 121.300 -0.275 0.000 2.325 25 W HA -0.260 4.400 4.660 -0.000 0.000 0.299 25 W C 1.746 178.142 176.519 -0.207 0.000 1.215 25 W CA 1.455 58.700 57.345 -0.167 0.000 1.244 25 W CB -0.243 29.116 29.460 -0.168 0.000 1.140 25 W HN 0.214 nan 8.180 nan 0.000 0.523 26 L N 0.294 121.532 121.223 0.024 0.000 2.179 26 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 26 L C 2.741 179.406 176.870 -0.341 0.000 1.096 26 L CA 2.337 57.115 54.840 -0.102 0.000 0.779 26 L CB -1.314 40.793 42.059 0.081 0.000 0.922 26 L HN 0.043 nan 8.230 nan 0.000 0.443 27 S N -1.157 114.289 115.700 -0.423 0.000 2.359 27 S HA -0.274 4.196 4.470 -0.000 0.000 0.222 27 S C 2.074 176.115 174.600 -0.931 0.000 1.038 27 S CA 1.855 59.646 58.200 -0.683 0.000 1.051 27 S CB -0.525 62.208 63.200 -0.779 0.000 0.944 27 S HN 0.536 nan 8.310 nan 0.000 0.433 28 Y N 1.750 121.656 120.300 -0.655 0.000 2.242 28 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 28 Y C 3.069 178.639 175.900 -0.550 0.000 1.137 28 Y CA 1.469 59.245 58.100 -0.540 0.000 1.181 28 Y CB -1.286 36.962 38.460 -0.352 0.000 0.989 28 Y HN 0.279 nan 8.280 nan 0.000 0.527 29 T N 0.198 114.408 114.554 -0.574 0.000 2.708 29 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 29 T C 1.757 176.262 174.700 -0.325 0.000 1.037 29 T CA 1.421 63.139 62.100 -0.637 0.000 1.146 29 T CB -0.455 67.651 68.868 -1.270 0.000 0.865 29 T HN 0.211 nan 8.240 nan 0.000 0.435 30 L N 0.156 121.212 121.223 -0.277 0.000 2.592 30 L HA 0.327 4.667 4.340 -0.000 0.000 0.227 30 L C 1.398 178.157 176.870 -0.185 0.000 1.127 30 L CA -0.026 54.733 54.840 -0.135 0.000 0.884 30 L CB -0.360 41.665 42.059 -0.057 0.000 1.065 30 L HN 0.410 nan 8.230 nan 0.000 0.457 31 G N 1.494 110.079 108.800 -0.358 0.000 2.351 31 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.297 31 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.297 31 G C -0.394 174.268 174.900 -0.396 0.000 1.054 31 G CA 0.134 45.001 45.100 -0.389 0.000 1.123 31 G HN 0.119 nan 8.290 nan 0.000 0.512 32 V N 1.233 120.708 119.914 -0.733 0.000 2.925 32 V HA 0.490 4.610 4.120 -0.000 0.000 0.311 32 V C 0.678 176.593 176.094 -0.299 0.000 1.104 32 V CA -1.633 60.471 62.300 -0.327 0.000 0.954 32 V CB 1.913 33.614 31.823 -0.203 0.000 1.022 32 V HN 0.618 nan 8.190 nan 0.000 0.427 33 H N 1.827 120.859 119.070 -0.062 0.000 3.173 33 H HA -0.036 4.520 4.556 -0.000 0.000 0.311 33 H C 1.195 176.470 175.328 -0.089 0.000 0.972 33 H CA 1.502 57.559 56.048 0.015 0.000 1.384 33 H CB 1.247 31.018 29.762 0.014 0.000 1.349 33 H HN 0.516 nan 8.280 nan 0.000 0.582 34 V N 5.459 125.452 119.914 0.132 0.000 2.370 34 V HA -0.365 3.755 4.120 -0.000 0.000 0.252 34 V C 1.732 177.967 176.094 0.236 0.000 1.068 34 V CA 2.493 64.847 62.300 0.090 0.000 1.061 34 V CB -0.205 31.631 31.823 0.022 0.000 0.656 34 V HN 0.707 nan 8.190 nan 0.000 0.455 35 N N -0.328 118.606 118.700 0.390 0.000 2.109 35 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 35 N C 1.791 177.248 175.510 -0.090 0.000 1.034 35 N CA 1.747 54.796 53.050 -0.002 0.000 0.846 35 N CB -0.564 37.796 38.487 -0.210 0.000 1.010 35 N HN 0.662 nan 8.380 nan 0.000 0.425 36 Q N 0.422 120.140 119.800 -0.137 0.000 2.248 36 Q HA -0.102 4.238 4.340 -0.000 0.000 0.208 36 Q C 1.671 177.600 176.000 -0.117 0.000 0.984 36 Q CA 1.585 57.306 55.803 -0.138 0.000 0.875 36 Q CB -0.062 28.602 28.738 -0.123 0.000 0.910 36 Q HN 0.381 nan 8.270 nan 0.000 0.433 37 A N 0.853 123.631 122.820 -0.070 0.000 1.898 37 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 37 A C 1.896 179.478 177.584 -0.003 0.000 1.181 37 A CA 1.611 53.609 52.037 -0.065 0.000 0.620 37 A CB -0.296 18.662 19.000 -0.070 0.000 0.819 37 A HN 0.376 nan 8.150 nan 0.000 0.442 38 K N -0.290 120.122 120.400 0.020 0.000 2.026 38 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 38 K C 2.263 178.890 176.600 0.044 0.000 1.048 38 K CA 1.658 57.960 56.287 0.024 0.000 0.929 38 K CB -0.280 32.133 32.500 -0.144 0.000 0.713 38 K HN 0.583 nan 8.250 nan 0.000 0.439 39 Q N 0.327 120.116 119.800 -0.018 0.000 2.181 39 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 39 Q C 2.141 178.177 176.000 0.060 0.000 0.980 39 Q CA 1.345 57.151 55.803 0.006 0.000 0.862 39 Q CB -0.135 28.562 28.738 -0.070 0.000 0.905 39 Q HN 0.366 nan 8.270 nan 0.000 0.429 40 M N 0.116 119.687 119.600 -0.049 0.000 2.099 40 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 40 M C 2.035 178.421 176.300 0.144 0.000 1.067 40 M CA 1.327 56.562 55.300 -0.108 0.000 1.124 40 M CB -0.050 32.373 32.600 -0.295 0.000 1.353 40 M HN 0.238 nan 8.290 nan 0.000 0.410 41 L N -1.282 120.023 121.223 0.135 0.000 2.012 41 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 41 L C 2.539 179.551 176.870 0.238 0.000 1.073 41 L CA 1.813 56.758 54.840 0.175 0.000 0.748 41 L CB -1.155 40.973 42.059 0.114 0.000 0.891 41 L HN 0.349 nan 8.230 nan 0.000 0.431 42 Y N 1.161 121.528 120.300 0.111 0.000 2.081 42 Y HA -0.367 4.183 4.550 -0.000 0.000 0.280 42 Y C 2.596 178.584 175.900 0.146 0.000 1.163 42 Y CA 2.231 60.402 58.100 0.119 0.000 1.135 42 Y CB -0.433 38.088 38.460 0.102 0.000 0.970 42 Y HN 0.269 nan 8.280 nan 0.000 0.498 43 D N -1.207 119.404 120.400 0.351 0.000 2.104 43 D HA -0.303 4.337 4.640 -0.000 0.000 0.194 43 D C 2.106 178.497 176.300 0.151 0.000 0.994 43 D CA 1.776 55.927 54.000 0.253 0.000 0.830 43 D CB -0.589 40.437 40.800 0.376 0.000 0.959 43 D HN 0.558 nan 8.370 nan 0.000 0.452 44 Y N 1.486 121.868 120.300 0.137 0.000 2.207 44 Y HA -0.256 4.294 4.550 -0.000 0.000 0.287 44 Y C 2.261 178.164 175.900 0.005 0.000 1.156 44 Y CA 2.372 60.527 58.100 0.090 0.000 1.182 44 Y CB -0.343 38.196 38.460 0.133 0.000 0.979 44 Y HN -0.005 nan 8.280 nan 0.000 0.521 45 V N -1.754 118.199 119.914 0.065 0.000 2.307 45 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 45 V C 2.031 178.010 176.094 -0.191 0.000 1.045 45 V CA 2.025 64.286 62.300 -0.065 0.000 1.024 45 V CB -0.933 30.886 31.823 -0.007 0.000 0.651 45 V HN 0.408 nan 8.190 nan 0.000 0.449 46 E N 0.385 120.442 120.200 -0.238 0.000 2.065 46 E HA -0.251 4.099 4.350 -0.000 0.000 0.201 46 E C 2.461 178.963 176.600 -0.164 0.000 1.016 46 E CA 2.062 58.335 56.400 -0.212 0.000 0.818 46 E CB -0.248 29.308 29.700 -0.241 0.000 0.749 46 E HN 0.536 nan 8.360 nan 0.000 0.453 47 R N 0.983 121.377 120.500 -0.176 0.000 2.127 47 R HA -0.153 4.187 4.340 -0.000 0.000 0.228 47 R C 2.278 178.445 176.300 -0.222 0.000 1.125 47 R CA 1.274 57.267 56.100 -0.178 0.000 0.904 47 R CB -1.136 29.048 30.300 -0.194 0.000 0.831 47 R HN 0.010 nan 8.270 nan 0.000 0.431 48 K N 0.673 120.853 120.400 -0.368 0.000 2.228 48 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 48 K C 2.082 178.571 176.600 -0.185 0.000 1.045 48 K CA 1.356 57.446 56.287 -0.329 0.000 0.931 48 K CB -0.017 32.173 32.500 -0.517 0.000 0.727 48 K HN 0.019 nan 8.250 nan 0.000 0.458 49 R N 0.152 120.556 120.500 -0.159 0.000 2.075 49 R HA 0.025 4.365 4.340 -0.000 0.000 0.226 49 R C 2.047 178.303 176.300 -0.074 0.000 1.114 49 R CA 1.292 57.336 56.100 -0.094 0.000 0.972 49 R CB -0.237 30.018 30.300 -0.076 0.000 0.869 49 R HN 0.270 nan 8.270 nan 0.000 0.437 50 K N 0.580 120.931 120.400 -0.081 0.000 2.031 50 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 50 K C 2.012 178.577 176.600 -0.058 0.000 1.049 50 K CA 0.964 57.217 56.287 -0.058 0.000 0.939 50 K CB -0.099 32.368 32.500 -0.054 0.000 0.717 50 K HN 0.217 nan 8.250 nan 0.000 0.438 51 E N 1.208 121.362 120.200 -0.076 0.000 2.019 51 E HA -0.278 4.072 4.350 -0.000 0.000 0.208 51 E C 2.025 178.591 176.600 -0.057 0.000 1.030 51 E CA 1.588 57.945 56.400 -0.071 0.000 0.856 51 E CB -0.028 29.614 29.700 -0.097 0.000 0.781 51 E HN 0.179 nan 8.360 nan 0.000 0.471 52 N N -0.767 117.896 118.700 -0.062 0.000 2.290 52 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 52 N C 0.275 175.763 175.510 -0.037 0.000 1.016 52 N CA 1.277 54.299 53.050 -0.046 0.000 0.871 52 N CB 0.356 38.814 38.487 -0.049 0.000 0.987 52 N HN 0.123 nan 8.380 nan 0.000 0.431 53 S N -2.107 113.570 115.700 -0.039 0.000 3.228 53 S HA -0.142 4.328 4.470 -0.000 0.000 0.282 53 S C 0.561 175.149 174.600 -0.020 0.000 1.286 53 S CA 0.950 59.133 58.200 -0.027 0.000 1.066 53 S CB -1.700 61.487 63.200 -0.021 0.000 1.277 53 S HN 0.761 nan 8.310 nan 0.000 0.661 54 G N -0.571 108.214 108.800 -0.025 0.000 5.005 54 G HA2 0.506 4.466 3.960 -0.000 0.000 0.222 54 G HA3 0.506 4.466 3.960 -0.000 0.000 0.222 54 G C -0.323 174.559 174.900 -0.030 0.000 1.437 54 G CA 0.413 45.501 45.100 -0.020 0.000 0.894 54 G HN 1.037 nan 8.290 nan 0.000 0.394 55 A N 0.239 123.035 122.820 -0.041 0.000 2.354 55 A HA 0.627 4.947 4.320 -0.000 0.000 0.269 55 A C 0.738 178.281 177.584 -0.068 0.000 1.109 55 A CA -0.261 51.748 52.037 -0.048 0.000 0.800 55 A CB 0.565 19.534 19.000 -0.052 0.000 1.045 55 A HN 0.465 nan 8.150 nan 0.000 0.489 56 Q N 1.210 120.963 119.800 -0.077 0.000 2.546 56 Q HA 0.222 4.562 4.340 -0.000 0.000 0.237 56 Q C -1.365 174.522 176.000 -0.187 0.000 1.333 56 Q CA 0.227 55.945 55.803 -0.143 0.000 0.877 56 Q CB -0.382 28.294 28.738 -0.103 0.000 1.629 56 Q HN 0.543 nan 8.270 nan 0.000 0.549 57 L N 3.615 124.699 121.223 -0.231 0.000 2.438 57 L HA 0.429 4.769 4.340 -0.000 0.000 0.270 57 L C -1.806 174.975 176.870 -0.149 0.000 0.972 57 L CA -0.471 54.279 54.840 -0.149 0.000 0.831 57 L CB 2.171 44.228 42.059 -0.003 0.000 1.273 57 L HN 0.528 nan 8.230 nan 0.000 0.405 58 H N 3.435 122.538 119.070 0.054 0.000 2.489 58 H HA 0.762 5.318 4.556 -0.000 0.000 0.343 58 H C -0.927 174.428 175.328 0.045 0.000 1.086 58 H CA -0.970 55.108 56.048 0.050 0.000 1.198 58 H CB 2.100 31.886 29.762 0.041 0.000 1.490 58 H HN 0.414 nan 8.280 nan 0.000 0.504 59 V N 2.285 122.313 119.914 0.191 0.000 2.919 59 V HA 0.486 4.606 4.120 -0.000 0.000 0.316 59 V C -0.059 176.074 176.094 0.065 0.000 1.077 59 V CA -0.714 61.624 62.300 0.063 0.000 0.977 59 V CB 2.148 33.959 31.823 -0.019 0.000 1.039 59 V HN 0.979 nan 8.190 nan 0.000 0.441 60 T N -0.047 114.482 114.554 -0.040 0.000 2.916 60 T HA 0.769 5.119 4.350 -0.000 0.000 0.298 60 T C -1.380 173.292 174.700 -0.047 0.000 1.031 60 T CA -0.581 61.556 62.100 0.062 0.000 0.993 60 T CB 1.391 70.318 68.868 0.098 0.000 1.045 60 T HN 0.327 nan 8.240 nan 0.000 0.454 61 Y N 0.906 121.216 120.300 0.017 0.000 2.587 61 Y HA 0.706 5.256 4.550 -0.000 0.000 0.337 61 Y C -0.186 175.621 175.900 -0.155 0.000 1.065 61 Y CA -1.772 56.308 58.100 -0.035 0.000 1.126 61 Y CB 1.727 40.169 38.460 -0.030 0.000 1.279 61 Y HN 0.810 nan 8.280 nan 0.000 0.489 62 L N 2.477 123.629 121.223 -0.117 0.000 2.287 62 L HA 0.781 5.121 4.340 -0.000 0.000 0.287 62 L C -1.625 175.145 176.870 -0.167 0.000 1.022 62 L CA -0.698 53.989 54.840 -0.254 0.000 0.814 62 L CB 0.571 42.351 42.059 -0.465 0.000 1.217 62 L HN 0.458 nan 8.230 nan 0.000 0.420 63 V N 3.417 123.264 119.914 -0.111 0.000 2.540 63 V HA 0.679 4.799 4.120 -0.000 0.000 0.302 63 V C -0.252 175.787 176.094 -0.091 0.000 1.035 63 V CA -0.432 61.819 62.300 -0.081 0.000 0.873 63 V CB 1.584 33.361 31.823 -0.076 0.000 0.992 63 V HN 0.848 nan 8.190 nan 0.000 0.428 64 S N 2.426 118.082 115.700 -0.075 0.000 2.548 64 S HA 0.995 5.465 4.470 -0.000 0.000 0.276 64 S C -0.365 174.150 174.600 -0.142 0.000 1.129 64 S CA -0.011 58.110 58.200 -0.131 0.000 0.931 64 S CB 2.093 65.284 63.200 -0.016 0.000 1.068 64 S HN 1.608 nan 8.310 nan 0.000 0.480 65 G N 0.589 109.195 108.800 -0.323 0.000 2.428 65 G HA2 0.549 4.509 3.960 -0.000 0.000 0.304 65 G HA3 0.549 4.509 3.960 -0.000 0.000 0.304 65 G C -1.273 173.503 174.900 -0.207 0.000 1.303 65 G CA -0.261 44.734 45.100 -0.174 0.000 0.825 65 G HN 1.153 nan 8.290 nan 0.000 0.484 66 S N -1.012 114.676 115.700 -0.019 0.000 2.537 66 S HA 0.615 5.085 4.470 -0.000 0.000 0.275 66 S C -0.715 173.881 174.600 -0.006 0.000 1.272 66 S CA -0.384 57.833 58.200 0.028 0.000 1.050 66 S CB 0.974 64.215 63.200 0.068 0.000 0.961 66 S HN 1.489 nan 8.310 nan 0.000 0.496 67 L N 6.160 127.385 121.223 0.003 0.000 2.518 67 L HA 0.591 4.931 4.340 -0.000 0.000 0.262 67 L C -1.575 175.317 176.870 0.037 0.000 0.982 67 L CA -0.449 54.393 54.840 0.004 0.000 0.873 67 L CB 0.965 43.013 42.059 -0.020 0.000 1.198 67 L HN 0.572 nan 8.230 nan 0.000 0.427 68 I N 4.076 124.673 120.570 0.044 0.000 2.519 68 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 68 I C 1.070 177.237 176.117 0.085 0.000 1.047 68 I CA 0.519 61.863 61.300 0.074 0.000 1.381 68 I CB 1.415 39.440 38.000 0.041 0.000 1.417 68 I HN 0.728 nan 8.210 nan 0.000 0.540 69 Q N 2.805 122.710 119.800 0.174 0.000 2.514 69 Q HA 0.283 4.623 4.340 -0.000 0.000 0.208 69 Q C -0.272 175.758 176.000 0.049 0.000 0.938 69 Q CA 0.692 56.596 55.803 0.169 0.000 0.892 69 Q CB 0.359 29.272 28.738 0.292 0.000 1.050 69 Q HN 0.632 nan 8.270 nan 0.000 0.595 70 N N -0.681 117.886 118.700 -0.222 0.000 2.707 70 N HA 0.386 5.126 4.740 -0.000 0.000 0.249 70 N C -0.485 174.567 175.510 -0.763 0.000 1.299 70 N CA 0.409 53.147 53.050 -0.519 0.000 0.769 70 N CB 1.571 39.780 38.487 -0.463 0.000 1.236 70 N HN 0.354 nan 8.380 nan 0.000 0.524 71 G N 0.783 109.392 108.800 -0.320 0.000 2.623 71 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.241 71 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.241 71 G C -0.024 174.819 174.900 -0.095 0.000 1.114 71 G CA 0.872 45.858 45.100 -0.190 0.000 0.682 71 G HN 0.758 nan 8.290 nan 0.000 0.524 72 H N -0.209 118.865 119.070 0.006 0.000 2.742 72 H HA 0.624 5.180 4.556 -0.000 0.000 0.302 72 H C 0.132 175.467 175.328 0.012 0.000 1.069 72 H CA 0.089 56.142 56.048 0.009 0.000 1.446 72 H CB 1.232 30.999 29.762 0.008 0.000 1.462 72 H HN 0.210 nan 8.280 nan 0.000 0.499 73 S N 4.342 120.143 115.700 0.168 0.000 2.416 73 S HA 0.147 4.617 4.470 -0.000 0.000 0.287 73 S C 0.158 174.811 174.600 0.089 0.000 1.139 73 S CA -0.825 57.443 58.200 0.114 0.000 1.058 73 S CB -0.345 62.902 63.200 0.080 0.000 0.967 73 S HN 0.736 nan 8.310 nan 0.000 0.495 74 C N 5.554 124.898 119.300 0.073 0.000 2.370 74 C HA 0.603 5.063 4.460 -0.000 0.000 0.354 74 C C -0.005 175.034 174.990 0.082 0.000 1.218 74 C CA -0.557 58.491 59.018 0.051 0.000 2.154 74 C CB 0.000 27.742 27.740 0.004 0.000 2.391 74 C HN 1.039 nan 8.230 nan 0.000 0.540 75 H N 3.464 122.536 119.070 0.002 0.000 2.473 75 H HA 0.555 5.111 4.556 -0.000 0.000 0.327 75 H C -0.539 174.788 175.328 -0.000 0.000 1.105 75 H CA 0.120 56.171 56.048 0.005 0.000 1.280 75 H CB 0.627 30.395 29.762 0.010 0.000 1.450 75 H HN 0.610 nan 8.280 nan 0.000 0.492 76 K N 4.237 124.376 120.400 -0.434 0.000 2.324 76 K HA 0.428 4.748 4.320 -0.000 0.000 0.253 76 K C -1.349 175.054 176.600 -0.328 0.000 0.932 76 K CA -0.987 55.145 56.287 -0.258 0.000 0.799 76 K CB 2.679 35.084 32.500 -0.158 0.000 1.154 76 K HN 0.339 nan 8.250 nan 0.000 0.425 77 V N 1.653 121.483 119.914 -0.140 0.000 2.443 77 V HA 0.642 4.762 4.120 -0.000 0.000 0.293 77 V C -0.805 175.242 176.094 -0.078 0.000 1.021 77 V CA -0.741 61.511 62.300 -0.080 0.000 0.848 77 V CB 1.474 33.315 31.823 0.030 0.000 0.998 77 V HN 0.901 nan 8.190 nan 0.000 0.424 78 A N 4.443 127.202 122.820 -0.103 0.000 2.486 78 A HA 0.859 5.179 4.320 -0.000 0.000 0.300 78 A C -1.162 176.324 177.584 -0.163 0.000 1.048 78 A CA -0.565 51.401 52.037 -0.117 0.000 0.696 78 A CB 2.100 21.043 19.000 -0.096 0.000 1.278 78 A HN 0.560 nan 8.150 nan 0.000 0.405 79 V N 2.836 122.621 119.914 -0.215 0.000 2.364 79 V HA 0.488 4.608 4.120 -0.000 0.000 0.272 79 V C 0.254 176.258 176.094 -0.150 0.000 1.036 79 V CA -0.176 61.943 62.300 -0.302 0.000 0.880 79 V CB 0.811 32.319 31.823 -0.525 0.000 0.991 79 V HN 1.034 nan 8.190 nan 0.000 0.460 80 V N 3.072 122.940 119.914 -0.076 0.000 2.919 80 V HA 0.715 4.835 4.120 -0.000 0.000 0.316 80 V C -0.139 175.979 176.094 0.039 0.000 1.077 80 V CA -1.363 60.924 62.300 -0.022 0.000 0.977 80 V CB 1.789 33.601 31.823 -0.017 0.000 1.039 80 V HN 0.765 nan 8.190 nan 0.000 0.441 81 R N 0.978 121.494 120.500 0.026 0.000 2.490 81 R HA 0.240 4.580 4.340 -0.000 0.000 0.280 81 R C 1.399 177.753 176.300 0.091 0.000 1.077 81 R CA 0.567 56.693 56.100 0.043 0.000 1.065 81 R CB 0.638 30.935 30.300 -0.005 0.000 1.003 81 R HN 1.030 nan 8.270 nan 0.000 0.470 82 E N 2.258 122.551 120.200 0.155 0.000 2.132 82 E HA -0.393 3.957 4.350 -0.000 0.000 0.218 82 E C 0.772 177.417 176.600 0.075 0.000 1.058 82 E CA 2.530 59.061 56.400 0.219 0.000 0.882 82 E CB 0.043 29.885 29.700 0.237 0.000 0.774 82 E HN 0.807 nan 8.360 nan 0.000 0.467 83 D N 0.588 121.010 120.400 0.038 0.000 2.120 83 D HA -0.246 4.394 4.640 -0.000 0.000 0.191 83 D C 1.616 177.903 176.300 -0.021 0.000 0.994 83 D CA 1.271 55.273 54.000 0.003 0.000 0.838 83 D CB -0.682 40.117 40.800 -0.002 0.000 0.976 83 D HN 0.128 nan 8.370 nan 0.000 0.447 84 K N 0.495 120.884 120.400 -0.019 0.000 2.374 84 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 84 K C 2.145 178.714 176.600 -0.052 0.000 1.044 84 K CA 0.176 56.444 56.287 -0.031 0.000 0.933 84 K CB -0.717 31.767 32.500 -0.027 0.000 0.745 84 K HN 0.261 nan 8.250 nan 0.000 0.474 85 L N 2.111 123.291 121.223 -0.073 0.000 2.051 85 L HA -0.221 4.119 4.340 -0.000 0.000 0.214 85 L C 1.922 178.721 176.870 -0.119 0.000 1.076 85 L CA 1.972 56.733 54.840 -0.130 0.000 0.758 85 L CB -0.593 41.291 42.059 -0.291 0.000 0.890 85 L HN 0.102 nan 8.230 nan 0.000 0.433 86 E N 0.203 120.342 120.200 -0.102 0.000 2.077 86 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 86 E C 2.223 178.788 176.600 -0.058 0.000 0.989 86 E CA 1.400 57.753 56.400 -0.078 0.000 0.800 86 E CB -0.691 28.973 29.700 -0.061 0.000 0.746 86 E HN 0.648 nan 8.360 nan 0.000 0.452 87 A N 1.303 124.093 122.820 -0.050 0.000 1.841 87 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 87 A C 2.673 180.232 177.584 -0.043 0.000 1.199 87 A CA 2.107 54.120 52.037 -0.040 0.000 0.621 87 A CB -0.997 17.982 19.000 -0.034 0.000 0.835 87 A HN 0.132 nan 8.150 nan 0.000 0.445 88 V N 0.610 120.494 119.914 -0.049 0.000 2.252 88 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 88 V C 2.546 178.607 176.094 -0.054 0.000 1.056 88 V CA 2.471 64.740 62.300 -0.052 0.000 1.022 88 V CB -0.855 30.932 31.823 -0.059 0.000 0.641 88 V HN 0.663 nan 8.190 nan 0.000 0.445 89 K N 0.496 120.859 120.400 -0.061 0.000 2.173 89 K HA -0.276 4.044 4.320 -0.000 0.000 0.207 89 K C 2.387 178.962 176.600 -0.043 0.000 1.046 89 K CA 2.075 58.328 56.287 -0.057 0.000 0.929 89 K CB -0.216 32.244 32.500 -0.067 0.000 0.720 89 K HN 0.695 nan 8.250 nan 0.000 0.453 90 S N 0.483 116.159 115.700 -0.039 0.000 2.357 90 S HA -0.100 4.370 4.470 -0.000 0.000 0.221 90 S C 1.633 176.218 174.600 -0.026 0.000 1.031 90 S CA 0.894 59.076 58.200 -0.030 0.000 0.982 90 S CB -0.201 62.983 63.200 -0.027 0.000 0.853 90 S HN 0.308 nan 8.310 nan 0.000 0.458 91 K N 1.088 121.471 120.400 -0.028 0.000 2.360 91 K HA 0.072 4.392 4.320 -0.000 0.000 0.201 91 K C 0.287 176.873 176.600 -0.023 0.000 1.046 91 K CA 0.451 56.724 56.287 -0.024 0.000 0.940 91 K CB -0.652 31.833 32.500 -0.026 0.000 0.748 91 K HN 0.434 nan 8.250 nan 0.000 0.465 92 L N 0.332 121.537 121.223 -0.029 0.000 2.397 92 L HA 0.066 4.406 4.340 -0.000 0.000 0.271 92 L C 1.467 178.328 176.870 -0.015 0.000 1.148 92 L CA -0.531 54.292 54.840 -0.028 0.000 0.825 92 L CB 1.036 43.071 42.059 -0.040 0.000 1.117 92 L HN 0.061 nan 8.230 nan 0.000 0.456 93 A N 3.459 126.276 122.820 -0.006 0.000 1.832 93 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 93 A C 0.676 178.263 177.584 0.005 0.000 1.204 93 A CA 0.995 53.033 52.037 0.003 0.000 0.606 93 A CB 0.049 19.056 19.000 0.012 0.000 0.849 93 A HN 0.420 nan 8.150 nan 0.000 0.445 94 V N 0.102 120.024 119.914 0.012 0.000 2.531 94 V HA 0.556 4.676 4.120 -0.000 0.000 0.301 94 V C -0.387 175.718 176.094 0.018 0.000 1.034 94 V CA -0.103 62.208 62.300 0.019 0.000 0.865 94 V CB 1.537 33.379 31.823 0.031 0.000 0.995 94 V HN 0.436 nan 8.190 nan 0.000 0.424 95 T N 5.516 120.077 114.554 0.012 0.000 2.767 95 T HA 0.669 5.019 4.350 -0.000 0.000 0.288 95 T C 0.796 175.516 174.700 0.033 0.000 0.963 95 T CA 0.359 62.464 62.100 0.008 0.000 1.019 95 T CB 1.451 70.316 68.868 -0.006 0.000 0.923 95 T HN 1.075 nan 8.240 nan 0.000 0.468 96 A N 4.179 127.031 122.820 0.054 0.000 1.909 96 A HA 0.507 4.827 4.320 -0.000 0.000 0.209 96 A C 0.995 178.626 177.584 0.078 0.000 1.247 96 A CA 0.121 52.210 52.037 0.086 0.000 0.660 96 A CB 0.110 19.208 19.000 0.163 0.000 0.910 96 A HN 0.679 nan 8.150 nan 0.000 0.465 97 S N -0.996 114.750 115.700 0.076 0.000 2.536 97 S HA 0.747 5.217 4.470 -0.000 0.000 0.287 97 S C -1.044 173.589 174.600 0.055 0.000 1.101 97 S CA -0.237 58.017 58.200 0.091 0.000 0.950 97 S CB 1.500 64.784 63.200 0.141 0.000 1.056 97 S HN 0.305 nan 8.310 nan 0.000 0.481 98 I N 3.383 124.005 120.570 0.087 0.000 2.586 98 I HA 0.455 4.625 4.170 -0.000 0.000 0.288 98 I C -1.221 175.006 176.117 0.183 0.000 1.147 98 I CA -0.455 60.886 61.300 0.068 0.000 1.047 98 I CB 1.993 40.025 38.000 0.052 0.000 1.244 98 I HN 0.963 nan 8.210 nan 0.000 0.429 99 H N 3.699 122.876 119.070 0.177 0.000 3.024 99 H HA 0.509 5.065 4.556 -0.000 0.000 0.324 99 H C -1.486 173.940 175.328 0.163 0.000 1.347 99 H CA -0.905 55.241 56.048 0.163 0.000 1.182 99 H CB 0.526 30.311 29.762 0.039 0.000 1.889 99 H HN 0.121 nan 8.280 nan 0.000 0.528 100 V N 1.344 121.398 119.914 0.234 0.000 2.999 100 V HA -0.082 4.038 4.120 -0.000 0.000 0.307 100 V C 0.366 176.504 176.094 0.073 0.000 1.084 100 V CA 0.835 63.088 62.300 -0.078 0.000 1.155 100 V CB 0.172 31.975 31.823 -0.034 0.000 0.975 100 V HN 0.890 nan 8.190 nan 0.000 0.490 101 Y N 1.110 121.317 120.300 -0.155 0.000 2.784 101 Y HA 0.281 4.831 4.550 -0.000 0.000 0.267 101 Y C 1.193 177.118 175.900 0.042 0.000 1.117 101 Y CA 0.740 58.794 58.100 -0.076 0.000 1.231 101 Y CB 0.777 39.180 38.460 -0.095 0.000 1.441 101 Y HN 0.800 nan 8.280 nan 0.000 0.469 102 S N -0.215 115.560 115.700 0.126 0.000 2.651 102 S HA 0.692 5.162 4.470 -0.000 0.000 0.279 102 S C -1.338 173.276 174.600 0.024 0.000 1.148 102 S CA -0.728 57.513 58.200 0.069 0.000 0.837 102 S CB 2.241 65.524 63.200 0.140 0.000 1.138 102 S HN 0.080 nan 8.310 nan 0.000 0.478 103 I N 1.344 121.920 120.570 0.010 0.000 2.548 103 I HA 0.416 4.586 4.170 -0.000 0.000 0.287 103 I C -1.594 174.524 176.117 0.002 0.000 1.103 103 I CA -0.431 60.880 61.300 0.018 0.000 1.049 103 I CB 2.197 40.196 38.000 -0.002 0.000 1.232 103 I HN 0.683 nan 8.210 nan 0.000 0.429 104 Q N 4.392 124.221 119.800 0.047 0.000 2.416 104 Q HA 0.425 4.765 4.340 -0.000 0.000 0.281 104 Q C 0.089 176.117 176.000 0.046 0.000 1.067 104 Q CA -0.924 54.898 55.803 0.032 0.000 0.809 104 Q CB 2.792 31.560 28.738 0.051 0.000 1.418 104 Q HN 0.389 nan 8.270 nan 0.000 0.411 105 K N 0.596 121.004 120.400 0.014 0.000 2.007 105 K HA 0.214 4.534 4.320 -0.000 0.000 0.206 105 K C 0.017 176.613 176.600 -0.007 0.000 1.047 105 K CA 1.123 57.401 56.287 -0.016 0.000 0.937 105 K CB 0.131 32.627 32.500 -0.008 0.000 0.718 105 K HN 0.685 nan 8.250 nan 0.000 0.438 106 A N 1.329 124.185 122.820 0.060 0.000 2.309 106 A HA 0.296 4.616 4.320 -0.000 0.000 0.298 106 A C -0.220 177.508 177.584 0.239 0.000 1.165 106 A CA -0.507 51.606 52.037 0.128 0.000 0.821 106 A CB 0.455 19.497 19.000 0.069 0.000 1.102 106 A HN 0.418 nan 8.150 nan 0.000 0.500 107 M N 1.930 121.746 119.600 0.359 0.000 2.245 107 M HA 0.253 4.733 4.480 -0.000 0.000 0.312 107 M C -0.979 175.344 176.300 0.039 0.000 1.070 107 M CA 0.570 55.936 55.300 0.110 0.000 1.162 107 M CB 0.086 32.575 32.600 -0.185 0.000 1.448 107 M HN 0.581 nan 8.290 nan 0.000 0.446 108 L N 4.248 125.469 121.223 -0.004 0.000 2.309 108 L HA 0.322 4.662 4.340 -0.000 0.000 0.282 108 L C 0.901 177.767 176.870 -0.008 0.000 1.036 108 L CA -0.807 54.038 54.840 0.009 0.000 0.806 108 L CB 1.372 43.445 42.059 0.023 0.000 1.220 108 L HN 0.814 nan 8.230 nan 0.000 0.429 109 K N 1.037 121.438 120.400 0.001 0.000 1.985 109 K HA -0.091 4.229 4.320 -0.000 0.000 0.210 109 K C 0.205 176.801 176.600 -0.006 0.000 1.047 109 K CA 1.362 57.646 56.287 -0.004 0.000 0.932 109 K CB -0.015 32.486 32.500 0.002 0.000 0.716 109 K HN 0.762 nan 8.250 nan 0.000 0.439 110 D N -1.507 118.895 120.400 0.003 0.000 2.585 110 D HA 0.054 4.694 4.640 -0.000 0.000 0.254 110 D C 0.250 176.559 176.300 0.015 0.000 1.067 110 D CA -0.408 53.593 54.000 0.001 0.000 1.090 110 D CB 1.249 42.049 40.800 -0.000 0.000 1.408 110 D HN -0.015 nan 8.370 nan 0.000 0.554 111 S N -1.378 114.330 115.700 0.014 0.000 2.607 111 S HA 0.090 4.560 4.470 -0.000 0.000 0.224 111 S C 1.872 176.518 174.600 0.075 0.000 0.969 111 S CA 0.440 58.662 58.200 0.036 0.000 0.927 111 S CB -0.630 62.573 63.200 0.005 0.000 0.772 111 S HN 0.689 nan 8.310 nan 0.000 0.533 112 G N 4.043 112.877 108.800 0.058 0.000 2.812 112 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 112 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 112 G C -0.213 174.776 174.900 0.148 0.000 1.287 112 G CA 1.431 46.581 45.100 0.084 0.000 0.796 112 G HN 0.559 nan 8.290 nan 0.000 0.649 113 P HA -0.176 nan 4.420 nan 0.000 0.219 113 P C 2.064 179.449 177.300 0.142 0.000 1.153 113 P CA 1.336 64.501 63.100 0.109 0.000 0.865 113 P CB -0.314 31.421 31.700 0.059 0.000 0.788 114 L N -2.818 118.508 121.223 0.171 0.000 2.351 114 L HA -0.181 4.159 4.340 -0.000 0.000 0.220 114 L C 2.535 179.591 176.870 0.309 0.000 1.127 114 L CA 1.199 56.184 54.840 0.242 0.000 0.786 114 L CB -0.693 41.550 42.059 0.307 0.000 0.914 114 L HN -0.026 nan 8.230 nan 0.000 0.443 115 F N 0.724 120.758 119.950 0.140 0.000 2.138 115 F HA -0.063 4.464 4.527 0.000 0.000 0.283 115 F C 2.203 178.101 175.800 0.162 0.000 1.100 115 F CA 1.216 59.304 58.000 0.147 0.000 1.189 115 F CB -0.594 38.455 39.000 0.080 0.000 1.060 115 F HN 0.028 nan 8.300 nan 0.000 0.492 116 N N -0.186 118.596 118.700 0.137 0.000 2.112 116 N HA -0.296 4.444 4.740 -0.000 0.000 0.200 116 N C 1.645 177.147 175.510 -0.013 0.000 1.011 116 N CA 2.377 55.450 53.050 0.039 0.000 0.891 116 N CB -0.838 37.721 38.487 0.121 0.000 1.060 116 N HN 0.351 nan 8.380 nan 0.000 0.478 117 T N 1.578 116.140 114.554 0.012 0.000 2.555 117 T HA -0.175 4.175 4.350 -0.000 0.000 0.264 117 T C 1.322 176.046 174.700 0.040 0.000 1.083 117 T CA 1.544 63.644 62.100 -0.001 0.000 1.179 117 T CB -0.593 68.245 68.868 -0.050 0.000 0.863 117 T HN 0.226 nan 8.240 nan 0.000 0.412 118 D N -0.136 120.285 120.400 0.036 0.000 2.158 118 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 118 D C 1.796 178.058 176.300 -0.064 0.000 0.995 118 D CA 1.064 55.085 54.000 0.036 0.000 0.846 118 D CB -0.388 40.455 40.800 0.072 0.000 0.941 118 D HN 0.425 nan 8.370 nan 0.000 0.456 119 Y N 1.933 121.990 120.300 -0.405 0.000 2.181 119 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 119 Y C 1.886 177.654 175.900 -0.219 0.000 1.146 119 Y CA 1.463 59.285 58.100 -0.463 0.000 1.164 119 Y CB -0.105 37.841 38.460 -0.857 0.000 0.982 119 Y HN -0.137 nan 8.280 nan 0.000 0.515 120 D N 0.020 120.316 120.400 -0.174 0.000 2.078 120 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 120 D C 2.190 178.366 176.300 -0.206 0.000 0.990 120 D CA 1.672 55.558 54.000 -0.190 0.000 0.827 120 D CB -0.467 40.309 40.800 -0.040 0.000 0.975 120 D HN 0.390 nan 8.370 nan 0.000 0.451 121 I N 1.094 121.604 120.570 -0.100 0.000 2.399 121 I HA -0.230 3.940 4.170 -0.000 0.000 0.254 121 I C 2.081 177.989 176.117 -0.349 0.000 1.146 121 I CA 0.674 61.875 61.300 -0.165 0.000 1.412 121 I CB -0.227 37.740 38.000 -0.055 0.000 1.076 121 I HN -0.028 nan 8.210 nan 0.000 0.432 122 L N 0.454 121.481 121.223 -0.326 0.000 2.007 122 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 122 L C 2.416 179.053 176.870 -0.390 0.000 1.073 122 L CA 1.776 56.390 54.840 -0.376 0.000 0.744 122 L CB -0.932 40.971 42.059 -0.261 0.000 0.898 122 L HN 0.074 nan 8.230 nan 0.000 0.435 123 K N -0.767 119.365 120.400 -0.447 0.000 2.189 123 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 123 K C 2.284 178.724 176.600 -0.266 0.000 1.046 123 K CA 1.721 57.787 56.287 -0.369 0.000 0.928 123 K CB -0.405 31.843 32.500 -0.418 0.000 0.720 123 K HN 0.438 nan 8.250 nan 0.000 0.458 124 S N 0.378 115.913 115.700 -0.275 0.000 2.470 124 S HA 0.017 4.487 4.470 -0.000 0.000 0.225 124 S C 1.153 175.595 174.600 -0.264 0.000 1.006 124 S CA 0.536 58.599 58.200 -0.229 0.000 0.934 124 S CB 0.099 63.176 63.200 -0.205 0.000 0.778 124 S HN 0.263 nan 8.310 nan 0.000 0.517 125 N N 1.105 119.580 118.700 -0.375 0.000 2.187 125 N HA 0.132 4.872 4.740 -0.000 0.000 0.212 125 N C 0.986 176.320 175.510 -0.293 0.000 1.152 125 N CA -0.082 52.722 53.050 -0.409 0.000 0.872 125 N CB 0.264 38.247 38.487 -0.840 0.000 1.025 125 N HN 0.237 nan 8.380 nan 0.000 0.514 126 L N 2.044 123.123 121.223 -0.240 0.000 2.326 126 L HA -0.279 4.061 4.340 -0.000 0.000 0.218 126 L C 2.409 179.213 176.870 -0.110 0.000 1.098 126 L CA 1.751 56.497 54.840 -0.157 0.000 0.778 126 L CB -0.610 41.367 42.059 -0.136 0.000 0.893 126 L HN 0.192 nan 8.230 nan 0.000 0.440 127 Q N 0.287 120.017 119.800 -0.116 0.000 2.061 127 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 127 Q C 0.940 176.896 176.000 -0.072 0.000 0.984 127 Q CA 2.164 57.915 55.803 -0.086 0.000 0.846 127 Q CB -0.145 28.541 28.738 -0.087 0.000 0.902 127 Q HN 0.689 nan 8.270 nan 0.000 0.421 128 N N -0.899 117.756 118.700 -0.076 0.000 2.727 128 N HA 0.183 4.923 4.740 -0.000 0.000 0.252 128 N C -0.278 175.236 175.510 0.007 0.000 1.283 128 N CA -0.289 52.727 53.050 -0.056 0.000 0.782 128 N CB 0.186 38.620 38.487 -0.089 0.000 1.199 128 N HN 0.316 nan 8.380 nan 0.000 0.520 129 C N -0.152 119.163 119.300 0.026 0.000 2.436 129 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 129 C C 2.152 177.194 174.990 0.087 0.000 1.241 129 C CA 0.341 59.428 59.018 0.116 0.000 1.721 129 C CB -0.959 26.823 27.740 0.070 0.000 2.043 129 C HN 0.572 nan 8.230 nan 0.000 0.472 130 S N 0.458 116.158 115.700 -0.000 0.000 2.851 130 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 130 S C 1.652 176.168 174.600 -0.141 0.000 0.958 130 S CA 0.223 58.394 58.200 -0.049 0.000 0.990 130 S CB -0.488 62.685 63.200 -0.044 0.000 0.790 130 S HN 0.608 nan 8.310 nan 0.000 0.509 131 K N 0.782 121.057 120.400 -0.209 0.000 2.026 131 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 131 K C 0.347 176.541 176.600 -0.677 0.000 1.048 131 K CA 1.463 57.441 56.287 -0.514 0.000 0.929 131 K CB -0.049 31.973 32.500 -0.797 0.000 0.713 131 K HN 0.420 nan 8.250 nan 0.000 0.439 132 F N 0.419 120.237 119.950 -0.219 0.000 2.639 132 F HA 0.225 4.752 4.527 -0.000 0.000 0.302 132 F C 0.797 176.352 175.800 -0.408 0.000 1.097 132 F CA -0.753 57.044 58.000 -0.337 0.000 1.294 132 F CB 0.583 39.349 39.000 -0.389 0.000 1.027 132 F HN -0.103 nan 8.300 nan 0.000 0.550 133 S N 0.903 116.503 115.700 -0.168 0.000 2.589 133 S HA 0.415 4.885 4.470 -0.000 0.000 0.265 133 S C 1.309 175.786 174.600 -0.204 0.000 1.342 133 S CA 0.075 58.194 58.200 -0.135 0.000 1.005 133 S CB 1.247 64.409 63.200 -0.063 0.000 0.909 133 S HN 0.286 nan 8.310 nan 0.000 0.555 134 A N 2.827 125.603 122.820 -0.073 0.000 2.307 134 A HA 0.418 4.738 4.320 -0.000 0.000 0.218 134 A C 0.354 177.950 177.584 0.019 0.000 1.228 134 A CA -0.171 51.874 52.037 0.013 0.000 0.857 134 A CB -0.542 18.554 19.000 0.159 0.000 0.897 134 A HN 0.720 nan 8.150 nan 0.000 0.495 135 I N 0.117 120.679 120.570 -0.013 0.000 2.478 135 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 135 I C -1.224 174.879 176.117 -0.023 0.000 1.042 135 I CA -0.795 60.503 61.300 -0.003 0.000 1.067 135 I CB 1.933 39.941 38.000 0.012 0.000 1.233 135 I HN -0.047 nan 8.210 nan 0.000 0.431 136 Q N 4.236 124.024 119.800 -0.020 0.000 2.333 136 Q HA 0.382 4.722 4.340 -0.000 0.000 0.267 136 Q C -1.077 174.913 176.000 -0.017 0.000 1.012 136 Q CA -0.420 55.366 55.803 -0.028 0.000 0.824 136 Q CB 2.758 31.475 28.738 -0.035 0.000 1.290 136 Q HN 0.753 nan 8.270 nan 0.000 0.449 137 C N 2.374 121.664 119.300 -0.018 0.000 2.271 137 C HA 0.628 5.088 4.460 -0.000 0.000 0.323 137 C C 1.766 176.748 174.990 -0.013 0.000 1.245 137 C CA -0.059 58.952 59.018 -0.012 0.000 1.548 137 C CB -0.619 27.116 27.740 -0.008 0.000 2.214 137 C HN 0.959 nan 8.230 nan 0.000 0.477 138 A N 4.517 127.331 122.820 -0.011 0.000 1.940 138 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 138 A C 2.293 179.870 177.584 -0.011 0.000 1.190 138 A CA 2.685 54.715 52.037 -0.011 0.000 0.647 138 A CB -0.760 18.235 19.000 -0.008 0.000 0.821 138 A HN 1.421 nan 8.150 nan 0.000 0.457 139 A N -0.463 122.352 122.820 -0.008 0.000 1.929 139 A HA 0.369 4.689 4.320 -0.000 0.000 0.216 139 A C 1.935 179.514 177.584 -0.009 0.000 1.176 139 A CA 1.224 53.257 52.037 -0.007 0.000 0.628 139 A CB -0.953 18.045 19.000 -0.004 0.000 0.816 139 A HN 1.364 nan 8.150 nan 0.000 0.444 140 A N 0.362 123.176 122.820 -0.010 0.000 2.855 140 A HA 0.406 4.726 4.320 -0.000 0.000 0.246 140 A C -0.048 177.526 177.584 -0.017 0.000 1.871 140 A CA 0.303 52.333 52.037 -0.012 0.000 1.569 140 A CB -1.262 17.731 19.000 -0.012 0.000 0.836 140 A HN 0.304 nan 8.150 nan 0.000 0.625 141 V N 1.597 121.502 119.914 -0.015 0.000 2.378 141 V HA 0.240 4.360 4.120 -0.000 0.000 0.288 141 V C -2.273 173.812 176.094 -0.015 0.000 1.016 141 V CA -1.696 60.593 62.300 -0.018 0.000 0.840 141 V CB 1.388 33.201 31.823 -0.017 0.000 0.994 141 V HN 0.454 nan 8.190 nan 0.000 0.431 142 P HA 0.007 nan 4.420 nan 0.000 0.245 142 P C 0.452 177.745 177.300 -0.012 0.000 1.123 142 P CA 0.584 63.675 63.100 -0.015 0.000 0.853 142 P CB 0.215 31.904 31.700 -0.018 0.000 0.786 143 R N 2.210 122.704 120.500 -0.010 0.000 2.773 143 R HA 0.262 4.602 4.340 -0.000 0.000 0.196 143 R C 0.198 176.494 176.300 -0.006 0.000 0.938 143 R CA 0.442 56.537 56.100 -0.008 0.000 1.265 143 R CB 0.686 30.981 30.300 -0.008 0.000 1.668 143 R HN 0.411 nan 8.270 nan 0.000 0.583 144 A N 0.000 122.817 122.820 -0.005 0.000 2.254 144 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 144 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 144 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486