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 3obx_1_A DATA FIRST_RESID 3 DATA SEQUENCE VSESQLKKMV SKYKYRDLTV RETVNVITLY KDLKPVLDSY GTXXXGSREL DATA SEQUENCE MNLTGTIPVP YRGNTYNIPI CLWLLDTYPY NPPICFVKPT SSMTIKTGKH DATA SEQUENCE VDANGKIYLP YLHEWKHPQS DLLGLIQVMI VVFGDEPPVF SRP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.083 176.094 -0.018 0.000 1.182 3 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 3 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 4 S N 2.196 117.886 115.700 -0.016 0.000 2.632 4 S HA 0.388 4.857 4.470 -0.002 0.000 0.267 4 S C 1.044 175.636 174.600 -0.015 0.000 1.276 4 S CA 0.296 58.489 58.200 -0.013 0.000 0.998 4 S CB 1.785 64.979 63.200 -0.010 0.000 0.953 4 S HN 0.929 nan 8.310 nan 0.000 0.547 5 E N 0.587 120.781 120.200 -0.011 0.000 2.118 5 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 5 E C 1.964 178.557 176.600 -0.012 0.000 0.992 5 E CA 1.307 57.701 56.400 -0.010 0.000 0.804 5 E CB -0.295 29.403 29.700 -0.003 0.000 0.741 5 E HN 0.711 nan 8.360 nan 0.000 0.458 6 S N -0.016 115.678 115.700 -0.009 0.000 2.368 6 S HA -0.239 4.229 4.470 -0.002 0.000 0.225 6 S C 2.050 176.642 174.600 -0.014 0.000 1.030 6 S CA 1.648 59.843 58.200 -0.008 0.000 0.999 6 S CB -0.208 62.989 63.200 -0.005 0.000 0.844 6 S HN 0.408 nan 8.310 nan 0.000 0.459 7 Q N 0.001 119.791 119.800 -0.017 0.000 2.119 7 Q HA -0.018 4.320 4.340 -0.002 0.000 0.201 7 Q C 2.160 178.140 176.000 -0.033 0.000 0.972 7 Q CA 1.393 57.183 55.803 -0.021 0.000 0.847 7 Q CB -0.170 28.555 28.738 -0.020 0.000 0.903 7 Q HN 0.586 nan 8.270 nan 0.000 0.433 8 L N 0.283 121.482 121.223 -0.039 0.000 2.056 8 L HA -0.195 4.144 4.340 -0.002 0.000 0.207 8 L C 2.409 179.236 176.870 -0.071 0.000 1.078 8 L CA 1.296 56.100 54.840 -0.061 0.000 0.749 8 L CB -0.349 41.676 42.059 -0.056 0.000 0.901 8 L HN 0.155 nan 8.230 nan 0.000 0.433 9 K N 0.248 120.622 120.400 -0.045 0.000 2.063 9 K HA -0.211 4.108 4.320 -0.002 0.000 0.208 9 K C 2.138 178.715 176.600 -0.038 0.000 1.048 9 K CA 1.422 57.686 56.287 -0.037 0.000 0.928 9 K CB -0.108 32.383 32.500 -0.014 0.000 0.713 9 K HN 0.275 nan 8.250 nan 0.000 0.442 10 K N 0.543 120.926 120.400 -0.029 0.000 2.026 10 K HA -0.080 4.238 4.320 -0.002 0.000 0.208 10 K C 2.182 178.767 176.600 -0.025 0.000 1.048 10 K CA 1.565 57.841 56.287 -0.017 0.000 0.929 10 K CB -0.117 32.377 32.500 -0.010 0.000 0.713 10 K HN 0.138 nan 8.250 nan 0.000 0.439 11 M N 0.832 120.402 119.600 -0.050 0.000 2.149 11 M HA -0.130 4.349 4.480 -0.002 0.000 0.261 11 M C 1.823 178.056 176.300 -0.112 0.000 1.064 11 M CA 1.327 56.590 55.300 -0.062 0.000 1.102 11 M CB -0.247 32.301 32.600 -0.088 0.000 1.369 11 M HN 0.046 nan 8.290 nan 0.000 0.408 12 V N -3.695 116.093 119.914 -0.210 0.000 3.170 12 V HA 0.224 4.343 4.120 -0.002 0.000 0.354 12 V C 1.411 177.486 176.094 -0.032 0.000 1.350 12 V CA -0.044 62.025 62.300 -0.386 0.000 1.244 12 V CB -0.453 30.944 31.823 -0.709 0.000 1.222 12 V HN 0.174 nan 8.190 nan 0.000 0.478 13 S N 1.345 117.063 115.700 0.030 0.000 2.387 13 S HA -0.175 4.294 4.470 -0.002 0.000 0.230 13 S C 1.697 176.363 174.600 0.111 0.000 1.035 13 S CA 2.041 60.278 58.200 0.061 0.000 1.014 13 S CB -0.274 62.953 63.200 0.045 0.000 0.836 13 S HN 0.761 nan 8.310 nan 0.000 0.466 14 K N -0.168 120.342 120.400 0.182 0.000 2.444 14 K HA 0.126 4.445 4.320 -0.002 0.000 0.193 14 K C -0.574 176.138 176.600 0.186 0.000 1.024 14 K CA -0.067 56.313 56.287 0.155 0.000 1.077 14 K CB 0.125 32.697 32.500 0.120 0.000 0.833 14 K HN 0.296 nan 8.250 nan 0.000 0.517 15 Y N 1.041 121.341 120.300 0.000 0.000 2.326 15 Y HA -0.026 4.522 4.550 -0.003 0.000 0.333 15 Y C 1.529 177.372 175.900 -0.095 0.000 1.240 15 Y CA -0.270 57.825 58.100 -0.009 0.000 1.365 15 Y CB 0.746 39.238 38.460 0.053 0.000 1.289 15 Y HN -0.232 nan 8.280 nan 0.000 0.548 16 K N 0.832 121.154 120.400 -0.129 0.000 2.167 16 K HA -0.002 4.316 4.320 -0.002 0.000 0.203 16 K C -0.971 175.262 176.600 -0.612 0.000 1.052 16 K CA 1.247 57.236 56.287 -0.498 0.000 0.956 16 K CB -0.028 31.940 32.500 -0.887 0.000 0.735 16 K HN 0.584 nan 8.250 nan 0.000 0.451 17 Y N 0.346 120.750 120.300 0.173 0.000 2.787 17 Y HA 0.385 4.933 4.550 -0.003 0.000 0.352 17 Y C 0.568 176.587 175.900 0.199 0.000 1.027 17 Y CA -0.869 57.333 58.100 0.170 0.000 1.219 17 Y CB 0.946 39.527 38.460 0.202 0.000 1.110 17 Y HN -0.148 nan 8.280 nan 0.000 0.614 18 R N 0.095 120.731 120.500 0.226 0.000 2.061 18 R HA -0.117 4.222 4.340 -0.002 0.000 0.230 18 R C 0.980 177.358 176.300 0.131 0.000 1.140 18 R CA 1.756 57.948 56.100 0.153 0.000 0.940 18 R CB 0.014 30.368 30.300 0.091 0.000 0.839 18 R HN 0.446 nan 8.270 nan 0.000 0.429 19 D N 0.959 121.436 120.400 0.127 0.000 2.149 19 D HA -0.146 4.492 4.640 -0.002 0.000 0.198 19 D C 2.013 178.392 176.300 0.132 0.000 0.990 19 D CA 1.105 55.169 54.000 0.107 0.000 0.839 19 D CB -0.142 40.717 40.800 0.097 0.000 0.948 19 D HN 0.169 nan 8.370 nan 0.000 0.460 20 L N 0.478 121.807 121.223 0.177 0.000 2.083 20 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 20 L C 2.478 179.496 176.870 0.246 0.000 1.083 20 L CA 1.088 56.038 54.840 0.183 0.000 0.752 20 L CB -0.461 41.682 42.059 0.140 0.000 0.899 20 L HN 0.021 nan 8.230 nan 0.000 0.433 21 T N -0.906 113.821 114.554 0.287 0.000 2.812 21 T HA -0.113 4.236 4.350 -0.002 0.000 0.264 21 T C 1.989 176.760 174.700 0.118 0.000 1.042 21 T CA 1.078 63.363 62.100 0.309 0.000 1.140 21 T CB -0.067 68.970 68.868 0.281 0.000 0.870 21 T HN 0.038 nan 8.240 nan 0.000 0.445 22 V N 1.597 121.551 119.914 0.067 0.000 2.358 22 V HA -0.143 3.975 4.120 -0.002 0.000 0.246 22 V C 2.638 178.760 176.094 0.046 0.000 1.047 22 V CA 1.626 63.939 62.300 0.020 0.000 1.035 22 V CB -0.606 31.223 31.823 0.010 0.000 0.658 22 V HN 0.362 nan 8.190 nan 0.000 0.452 23 R N 0.194 120.741 120.500 0.079 0.000 2.096 23 R HA -0.274 4.065 4.340 -0.002 0.000 0.240 23 R C 2.341 178.695 176.300 0.090 0.000 1.139 23 R CA 2.395 58.543 56.100 0.080 0.000 0.952 23 R CB -0.245 30.112 30.300 0.095 0.000 0.854 23 R HN 0.536 nan 8.270 nan 0.000 0.436 24 E N -0.401 119.881 120.200 0.136 0.000 2.107 24 E HA -0.091 4.258 4.350 -0.002 0.000 0.191 24 E C 1.673 178.322 176.600 0.082 0.000 0.982 24 E CA 1.915 58.404 56.400 0.149 0.000 0.809 24 E CB -0.139 29.730 29.700 0.281 0.000 0.756 24 E HN 0.309 nan 8.360 nan 0.000 0.459 25 T N -0.187 114.388 114.554 0.036 0.000 2.746 25 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 25 T C 1.848 176.553 174.700 0.008 0.000 1.039 25 T CA 1.417 63.510 62.100 -0.012 0.000 1.142 25 T CB -0.351 68.485 68.868 -0.053 0.000 0.866 25 T HN 0.014 nan 8.240 nan 0.000 0.444 26 V N 2.585 122.508 119.914 0.015 0.000 2.343 26 V HA -0.202 3.917 4.120 -0.002 0.000 0.247 26 V C 2.446 178.552 176.094 0.020 0.000 1.051 26 V CA 1.548 63.856 62.300 0.012 0.000 1.036 26 V CB -0.625 31.206 31.823 0.013 0.000 0.654 26 V HN 0.468 nan 8.190 nan 0.000 0.451 27 N N 0.199 118.920 118.700 0.035 0.000 2.069 27 N HA -0.143 4.596 4.740 -0.002 0.000 0.191 27 N C 1.791 177.327 175.510 0.044 0.000 1.031 27 N CA 1.536 54.607 53.050 0.035 0.000 0.852 27 N CB -0.607 37.914 38.487 0.056 0.000 1.018 27 N HN 0.367 nan 8.380 nan 0.000 0.423 28 V N 2.793 122.755 119.914 0.079 0.000 2.261 28 V HA -0.177 3.941 4.120 -0.002 0.000 0.246 28 V C 2.275 178.448 176.094 0.131 0.000 1.047 28 V CA 1.518 63.905 62.300 0.146 0.000 1.015 28 V CB -0.619 31.276 31.823 0.120 0.000 0.642 28 V HN 0.382 nan 8.190 nan 0.000 0.446 29 I N -1.976 118.631 120.570 0.063 0.000 3.001 29 I HA -0.108 4.061 4.170 -0.002 0.000 0.268 29 I C 2.025 178.150 176.117 0.012 0.000 1.267 29 I CA 1.524 62.850 61.300 0.043 0.000 1.472 29 I CB -0.751 37.256 38.000 0.011 0.000 1.089 29 I HN 0.193 nan 8.210 nan 0.000 0.468 30 T N 1.441 115.990 114.554 -0.009 0.000 2.937 30 T HA 0.030 4.378 4.350 -0.002 0.000 0.260 30 T C 1.700 176.344 174.700 -0.092 0.000 1.051 30 T CA 1.211 63.288 62.100 -0.039 0.000 1.141 30 T CB -0.060 68.788 68.868 -0.034 0.000 0.879 30 T HN 0.297 nan 8.240 nan 0.000 0.459 31 L N -0.190 120.938 121.223 -0.158 0.000 2.202 31 L HA 0.258 4.597 4.340 -0.002 0.000 0.205 31 L C -0.353 176.197 176.870 -0.532 0.000 1.083 31 L CA 1.223 55.835 54.840 -0.380 0.000 0.790 31 L CB -0.154 41.583 42.059 -0.537 0.000 0.942 31 L HN 0.188 nan 8.230 nan 0.000 0.452 32 Y N 0.385 120.679 120.300 -0.011 0.000 2.854 32 Y HA 0.317 4.863 4.550 -0.005 0.000 0.330 32 Y C 1.188 177.079 175.900 -0.015 0.000 1.037 32 Y CA -0.671 57.422 58.100 -0.011 0.000 1.263 32 Y CB 0.271 38.725 38.460 -0.011 0.000 1.120 32 Y HN -0.008 nan 8.280 nan 0.000 0.532 33 K N 0.158 120.597 120.400 0.064 0.000 2.515 33 K HA -0.155 4.164 4.320 -0.002 0.000 0.196 33 K C 0.512 177.136 176.600 0.040 0.000 1.038 33 K CA 1.247 57.554 56.287 0.034 0.000 0.967 33 K CB 0.221 32.724 32.500 0.005 0.000 0.780 33 K HN 0.458 nan 8.250 nan 0.000 0.483 34 D N 0.284 120.722 120.400 0.063 0.000 2.368 34 D HA 0.101 4.739 4.640 -0.002 0.000 0.218 34 D C -0.660 175.655 176.300 0.024 0.000 1.112 34 D CA 0.028 54.050 54.000 0.037 0.000 0.834 34 D CB 0.350 41.172 40.800 0.036 0.000 0.953 34 D HN -0.022 nan 8.370 nan 0.000 0.505 35 L N 1.351 122.596 121.223 0.037 0.000 2.272 35 L HA 0.410 4.748 4.340 -0.002 0.000 0.289 35 L C 0.004 176.865 176.870 -0.015 0.000 1.032 35 L CA -0.622 54.219 54.840 0.003 0.000 0.810 35 L CB 1.571 43.641 42.059 0.018 0.000 1.205 35 L HN -0.173 nan 8.230 nan 0.000 0.422 36 K N 6.011 126.384 120.400 -0.044 0.000 2.270 36 K HA 0.526 4.844 4.320 -0.002 0.000 0.255 36 K C -2.583 173.968 176.600 -0.082 0.000 0.936 36 K CA -1.800 54.456 56.287 -0.052 0.000 0.809 36 K CB 2.246 34.718 32.500 -0.047 0.000 1.131 36 K HN 0.183 nan 8.250 nan 0.000 0.427 37 P HA 0.123 nan 4.420 nan 0.000 0.282 37 P C -0.976 176.266 177.300 -0.098 0.000 1.262 37 P CA -0.396 62.644 63.100 -0.100 0.000 0.773 37 P CB 1.204 32.854 31.700 -0.084 0.000 0.879 38 V N 4.748 124.585 119.914 -0.128 0.000 2.709 38 V HA 0.270 4.388 4.120 -0.002 0.000 0.308 38 V C -0.122 175.918 176.094 -0.091 0.000 1.062 38 V CA -0.875 61.360 62.300 -0.107 0.000 0.901 38 V CB 2.242 33.986 31.823 -0.132 0.000 1.003 38 V HN 0.388 nan 8.190 nan 0.000 0.425 39 L N 4.064 125.270 121.223 -0.029 0.000 2.265 39 L HA 0.780 5.118 4.340 -0.002 0.000 0.289 39 L C -0.709 176.206 176.870 0.074 0.000 1.033 39 L CA 0.681 55.541 54.840 0.033 0.000 0.814 39 L CB 0.836 42.917 42.059 0.037 0.000 1.203 39 L HN 0.836 nan 8.230 nan 0.000 0.423 40 D N 1.723 122.219 120.400 0.160 0.000 2.570 40 D HA 0.520 5.159 4.640 -0.002 0.000 0.244 40 D C -0.977 175.529 176.300 0.344 0.000 1.178 40 D CA -0.249 53.886 54.000 0.225 0.000 0.881 40 D CB 2.027 42.958 40.800 0.219 0.000 1.453 40 D HN 0.542 nan 8.370 nan 0.000 0.447 41 S N 0.899 116.754 115.700 0.258 0.000 2.565 41 S HA 0.306 4.775 4.470 -0.002 0.000 0.276 41 S C -0.580 174.161 174.600 0.234 0.000 1.326 41 S CA -0.506 57.816 58.200 0.203 0.000 1.045 41 S CB 0.415 63.681 63.200 0.111 0.000 0.918 41 S HN 0.481 nan 8.310 nan 0.000 0.505 42 Y N 1.997 122.240 120.300 -0.094 0.000 2.363 42 Y HA 0.517 5.065 4.550 -0.003 0.000 0.325 42 Y C 1.122 176.872 175.900 -0.250 0.000 0.984 42 Y CA 0.207 58.085 58.100 -0.370 0.000 1.248 42 Y CB 0.576 38.595 38.460 -0.736 0.000 1.116 42 Y HN 1.112 nan 8.280 nan 0.000 0.470 43 G N 3.189 111.706 108.800 -0.471 0.000 2.550 43 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.233 43 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.233 43 G C 0.235 175.015 174.900 -0.200 0.000 1.170 43 G CA 0.727 45.581 45.100 -0.410 0.000 0.693 43 G HN 0.694 nan 8.290 nan 0.000 0.512 49 S N -0.210 115.497 115.700 0.012 0.000 2.528 49 S HA 0.237 4.705 4.470 -0.002 0.000 0.219 49 S C 1.172 175.790 174.600 0.029 0.000 0.985 49 S CA 0.220 58.432 58.200 0.019 0.000 0.914 49 S CB 0.325 63.529 63.200 0.007 0.000 0.776 49 S HN 0.198 nan 8.310 nan 0.000 0.526 50 R N 2.779 123.296 120.500 0.029 0.000 3.235 50 R HA 0.295 4.633 4.340 -0.002 0.000 0.232 50 R C -0.809 175.552 176.300 0.100 0.000 1.475 50 R CA -0.056 56.071 56.100 0.044 0.000 1.405 50 R CB -0.379 29.929 30.300 0.013 0.000 1.266 50 R HN 0.381 nan 8.270 nan 0.000 0.650 51 E N 3.310 123.581 120.200 0.117 0.000 2.259 51 E HA 0.274 4.622 4.350 -0.002 0.000 0.281 51 E C -0.591 176.148 176.600 0.232 0.000 1.027 51 E CA -0.302 56.203 56.400 0.175 0.000 0.838 51 E CB 1.301 31.087 29.700 0.143 0.000 1.066 51 E HN 0.386 nan 8.360 nan 0.000 0.401 52 L N 2.603 124.024 121.223 0.329 0.000 2.393 52 L HA 0.493 4.831 4.340 -0.002 0.000 0.260 52 L C -0.474 176.626 176.870 0.383 0.000 1.002 52 L CA -0.969 54.116 54.840 0.408 0.000 0.818 52 L CB 2.164 44.458 42.059 0.392 0.000 1.369 52 L HN 0.463 nan 8.230 nan 0.000 0.412 53 M N 2.988 122.787 119.600 0.332 0.000 2.233 53 M HA 0.361 4.839 4.480 -0.002 0.000 0.355 53 M C -0.971 175.319 176.300 -0.017 0.000 1.191 53 M CA -0.086 55.261 55.300 0.079 0.000 1.101 53 M CB 0.985 33.549 32.600 -0.059 0.000 1.592 53 M HN 0.737 nan 8.290 nan 0.000 0.461 54 N N 4.291 122.841 118.700 -0.250 0.000 2.321 54 N HA 0.541 5.280 4.740 -0.002 0.000 0.290 54 N C -2.041 173.267 175.510 -0.337 0.000 1.212 54 N CA -0.911 51.869 53.050 -0.449 0.000 0.767 54 N CB 1.288 39.078 38.487 -1.161 0.000 1.494 54 N HN 0.701 nan 8.380 nan 0.000 0.479 55 L N 0.902 121.950 121.223 -0.292 0.000 2.276 55 L HA 0.492 4.830 4.340 -0.002 0.000 0.286 55 L C -0.495 176.251 176.870 -0.207 0.000 1.024 55 L CA -0.565 54.156 54.840 -0.200 0.000 0.826 55 L CB 1.253 43.226 42.059 -0.144 0.000 1.211 55 L HN 0.628 nan 8.230 nan 0.000 0.422 56 T N 2.010 116.454 114.554 -0.183 0.000 2.829 56 T HA 0.842 5.191 4.350 -0.002 0.000 0.280 56 T C 0.316 174.962 174.700 -0.091 0.000 0.999 56 T CA -0.272 61.735 62.100 -0.154 0.000 0.983 56 T CB 2.188 70.950 68.868 -0.177 0.000 0.968 56 T HN 0.926 nan 8.240 nan 0.000 0.446 57 G N 1.714 110.474 108.800 -0.067 0.000 2.441 57 G HA2 0.436 4.395 3.960 -0.002 0.000 0.222 57 G HA3 0.436 4.395 3.960 -0.002 0.000 0.222 57 G C -0.772 174.111 174.900 -0.028 0.000 1.254 57 G CA -0.104 44.973 45.100 -0.039 0.000 0.959 57 G HN 0.988 nan 8.290 nan 0.000 0.474 58 T N -1.412 113.135 114.554 -0.012 0.000 2.916 58 T HA 0.772 5.120 4.350 -0.002 0.000 0.292 58 T C -0.143 174.558 174.700 0.001 0.000 1.055 58 T CA -0.243 61.854 62.100 -0.005 0.000 1.009 58 T CB 1.736 70.610 68.868 0.009 0.000 1.118 58 T HN 1.535 nan 8.240 nan 0.000 0.497 59 I N -0.963 119.604 120.570 -0.005 0.000 2.569 59 I HA 0.673 4.842 4.170 -0.002 0.000 0.296 59 I C -2.909 173.236 176.117 0.048 0.000 1.028 59 I CA -3.265 58.024 61.300 -0.018 0.000 1.082 59 I CB 2.625 40.537 38.000 -0.147 0.000 1.264 59 I HN 0.356 nan 8.210 nan 0.000 0.429 60 P HA 0.209 nan 4.420 nan 0.000 0.282 60 P C -0.798 176.567 177.300 0.108 0.000 1.274 60 P CA -0.144 63.015 63.100 0.099 0.000 0.770 60 P CB 1.541 33.305 31.700 0.107 0.000 0.867 61 V N 6.629 126.622 119.914 0.131 0.000 2.483 61 V HA 0.355 4.474 4.120 -0.002 0.000 0.297 61 V C -2.133 174.093 176.094 0.221 0.000 1.027 61 V CA -2.108 60.289 62.300 0.161 0.000 0.855 61 V CB 2.286 34.211 31.823 0.170 0.000 0.995 61 V HN 0.502 nan 8.190 nan 0.000 0.424 62 P HA 0.331 nan 4.420 nan 0.000 0.286 62 P C -1.662 175.831 177.300 0.320 0.000 1.269 62 P CA -0.336 62.891 63.100 0.212 0.000 0.787 62 P CB 1.113 32.887 31.700 0.123 0.000 0.920 63 Y N 3.848 124.291 120.300 0.237 0.000 2.361 63 Y HA 0.289 4.838 4.550 -0.001 0.000 0.328 63 Y C 0.702 176.725 175.900 0.204 0.000 1.044 63 Y CA -0.702 57.513 58.100 0.192 0.000 1.085 63 Y CB 1.503 40.032 38.460 0.116 0.000 1.194 63 Y HN 0.434 nan 8.280 nan 0.000 0.438 64 R N 4.186 124.433 120.500 -0.422 0.000 3.502 64 R HA -0.273 4.065 4.340 -0.002 0.000 0.266 64 R C 0.918 177.156 176.300 -0.103 0.000 1.077 64 R CA 1.366 57.246 56.100 -0.367 0.000 0.718 64 R CB -1.658 28.265 30.300 -0.629 0.000 1.120 64 R HN 1.430 nan 8.270 nan 0.000 0.457 65 G N -1.637 107.153 108.800 -0.015 0.000 2.612 65 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.200 65 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.200 65 G C -0.035 174.880 174.900 0.025 0.000 1.053 65 G CA 0.021 45.128 45.100 0.011 0.000 0.707 65 G HN 0.395 nan 8.290 nan 0.000 0.497 66 N N 0.156 118.891 118.700 0.058 0.000 2.402 66 N HA 0.667 5.405 4.740 -0.002 0.000 0.294 66 N C -0.775 174.659 175.510 -0.128 0.000 1.203 66 N CA -0.150 52.853 53.050 -0.079 0.000 0.838 66 N CB 1.577 39.935 38.487 -0.214 0.000 1.306 66 N HN 0.119 nan 8.380 nan 0.000 0.510 67 T N 0.968 115.372 114.554 -0.251 0.000 2.837 67 T HA 0.411 4.760 4.350 -0.002 0.000 0.285 67 T C -1.042 173.415 174.700 -0.406 0.000 0.984 67 T CA -0.022 61.980 62.100 -0.164 0.000 1.049 67 T CB 0.015 68.841 68.868 -0.070 0.000 0.947 67 T HN 0.221 nan 8.240 nan 0.000 0.472 68 Y N 1.464 121.791 120.300 0.044 0.000 2.485 68 Y HA 0.384 4.926 4.550 -0.013 0.000 0.345 68 Y C 0.645 176.547 175.900 0.004 0.000 0.998 68 Y CA -1.317 56.793 58.100 0.017 0.000 1.059 68 Y CB 1.322 39.778 38.460 -0.006 0.000 1.234 68 Y HN 0.473 nan 8.280 nan 0.000 0.461 69 N N 3.474 122.251 118.700 0.129 0.000 2.602 69 N HA 0.193 4.931 4.740 -0.002 0.000 0.238 69 N C -0.900 174.638 175.510 0.047 0.000 1.084 69 N CA -0.087 53.005 53.050 0.069 0.000 0.952 69 N CB 0.529 39.041 38.487 0.042 0.000 1.244 69 N HN 0.446 nan 8.380 nan 0.000 0.512 70 I N 3.844 124.430 120.570 0.028 0.000 2.452 70 I HA 0.127 4.295 4.170 -0.002 0.000 0.287 70 I C -1.818 174.273 176.117 -0.043 0.000 1.079 70 I CA -2.316 58.957 61.300 -0.045 0.000 1.387 70 I CB 0.323 38.273 38.000 -0.085 0.000 1.404 70 I HN 0.091 nan 8.210 nan 0.000 0.522 71 P HA 0.327 nan 4.420 nan 0.000 0.282 71 P C -0.642 176.638 177.300 -0.033 0.000 1.274 71 P CA -0.053 63.024 63.100 -0.039 0.000 0.770 71 P CB 0.874 32.553 31.700 -0.035 0.000 0.867 72 I N 0.842 121.403 120.570 -0.016 0.000 3.145 72 I HA 0.759 4.928 4.170 -0.002 0.000 0.313 72 I C -1.344 174.767 176.117 -0.010 0.000 1.122 72 I CA -1.326 59.982 61.300 0.014 0.000 0.987 72 I CB 2.412 40.431 38.000 0.032 0.000 1.236 72 I HN 0.311 nan 8.210 nan 0.000 0.453 73 C N 4.419 123.731 119.300 0.021 0.000 2.516 73 C HA 0.634 5.092 4.460 -0.002 0.000 0.338 73 C C -0.873 174.081 174.990 -0.060 0.000 1.132 73 C CA -0.456 58.514 59.018 -0.080 0.000 1.310 73 C CB 0.566 28.263 27.740 -0.072 0.000 1.898 73 C HN 0.742 nan 8.230 nan 0.000 0.452 74 L N 5.553 126.671 121.223 -0.175 0.000 2.295 74 L HA 0.424 4.763 4.340 -0.002 0.000 0.281 74 L C -0.812 175.948 176.870 -0.183 0.000 1.018 74 L CA -0.249 54.520 54.840 -0.119 0.000 0.841 74 L CB 0.662 42.655 42.059 -0.111 0.000 1.218 74 L HN 0.673 nan 8.230 nan 0.000 0.424 75 W N 4.659 125.898 121.300 -0.102 0.000 2.345 75 W HA 0.402 5.067 4.660 0.008 0.000 0.308 75 W C -0.205 176.226 176.519 -0.147 0.000 1.273 75 W CA -0.280 56.965 57.345 -0.168 0.000 1.243 75 W CB 0.730 29.988 29.460 -0.337 0.000 1.260 75 W HN 0.276 nan 8.180 nan 0.000 0.509 76 L N 5.836 127.138 121.223 0.131 0.000 2.257 76 L HA 0.347 4.685 4.340 -0.002 0.000 0.290 76 L C 0.306 177.308 176.870 0.220 0.000 1.044 76 L CA -0.802 54.105 54.840 0.111 0.000 0.810 76 L CB 0.083 42.156 42.059 0.024 0.000 1.193 76 L HN 0.283 nan 8.230 nan 0.000 0.425 77 L N 2.752 124.051 121.223 0.126 0.000 2.476 77 L HA 0.029 4.368 4.340 -0.002 0.000 0.264 77 L C 1.389 178.135 176.870 -0.208 0.000 1.224 77 L CA -0.409 54.425 54.840 -0.011 0.000 0.821 77 L CB 0.516 42.574 42.059 -0.002 0.000 1.101 77 L HN 0.674 nan 8.230 nan 0.000 0.488 78 D N -1.010 119.094 120.400 -0.493 0.000 2.392 78 D HA -0.122 4.517 4.640 -0.002 0.000 0.228 78 D C 1.226 177.368 176.300 -0.264 0.000 1.003 78 D CA 0.962 54.449 54.000 -0.856 0.000 0.917 78 D CB -0.400 40.012 40.800 -0.646 0.000 0.890 78 D HN 0.721 nan 8.370 nan 0.000 0.532 79 T N -4.069 110.477 114.554 -0.012 0.000 3.054 79 T HA 0.062 4.410 4.350 -0.002 0.000 0.255 79 T C 0.430 175.368 174.700 0.397 0.000 1.035 79 T CA -0.808 61.430 62.100 0.230 0.000 0.941 79 T CB -0.693 68.276 68.868 0.170 0.000 1.026 79 T HN 0.081 nan 8.240 nan 0.000 0.533 80 Y N 4.423 124.871 120.300 0.246 0.000 2.597 80 Y HA 0.234 4.785 4.550 0.002 0.000 0.336 80 Y C -1.628 174.469 175.900 0.327 0.000 1.216 80 Y CA -1.652 56.585 58.100 0.227 0.000 1.463 80 Y CB 1.140 39.732 38.460 0.219 0.000 1.303 80 Y HN -0.017 nan 8.280 nan 0.000 0.576 81 P HA -0.017 nan 4.420 nan 0.000 0.262 81 P C 0.188 177.135 177.300 -0.588 0.000 1.304 81 P CA 0.806 63.096 63.100 -1.349 0.000 0.859 81 P CB -0.042 30.990 31.700 -1.114 0.000 1.310 82 Y N -0.068 120.020 120.300 -0.353 0.000 2.373 82 Y HA 0.036 4.585 4.550 -0.002 0.000 0.293 82 Y C 1.191 177.105 175.900 0.022 0.000 1.129 82 Y CA 0.649 58.663 58.100 -0.144 0.000 1.226 82 Y CB -0.109 38.203 38.460 -0.247 0.000 1.000 82 Y HN 0.001 nan 8.280 nan 0.000 0.549 83 N N 0.471 119.186 118.700 0.025 0.000 2.314 83 N HA 0.242 4.981 4.740 -0.002 0.000 0.304 83 N C -2.856 172.338 175.510 -0.526 0.000 1.073 83 N CA -1.912 51.069 53.050 -0.115 0.000 0.822 83 N CB 1.607 40.075 38.487 -0.031 0.000 1.280 83 N HN -0.165 nan 8.380 nan 0.000 0.489 84 P HA 0.191 nan 4.420 nan 0.000 0.272 84 P C -2.575 174.377 177.300 -0.580 0.000 1.230 84 P CA -0.763 61.520 63.100 -1.362 0.000 0.788 84 P CB -0.034 31.142 31.700 -0.874 0.000 0.949 85 P HA 0.287 nan 4.420 nan 0.000 0.274 85 P C -0.288 176.919 177.300 -0.155 0.000 1.246 85 P CA -0.120 62.868 63.100 -0.187 0.000 0.795 85 P CB 0.778 32.383 31.700 -0.159 0.000 1.006 86 I N 1.369 121.904 120.570 -0.059 0.000 2.312 86 I HA 0.223 4.391 4.170 -0.002 0.000 0.290 86 I C 0.093 176.161 176.117 -0.082 0.000 1.008 86 I CA -0.528 60.707 61.300 -0.108 0.000 1.226 86 I CB 0.603 38.584 38.000 -0.033 0.000 1.371 86 I HN 0.195 nan 8.210 nan 0.000 0.468 87 C N 6.248 125.383 119.300 -0.276 0.000 2.411 87 C HA 0.698 5.156 4.460 -0.002 0.000 0.330 87 C C -0.307 174.438 174.990 -0.408 0.000 1.224 87 C CA -0.733 58.174 59.018 -0.186 0.000 1.770 87 C CB 0.445 28.134 27.740 -0.085 0.000 2.297 87 C HN 0.501 nan 8.230 nan 0.000 0.507 88 F N 0.548 120.567 119.950 0.115 0.000 2.588 88 F HA 0.599 5.122 4.527 -0.006 0.000 0.314 88 F C -0.065 175.775 175.800 0.066 0.000 1.069 88 F CA -0.901 57.168 58.000 0.115 0.000 0.931 88 F CB 1.358 40.453 39.000 0.158 0.000 1.260 88 F HN 0.237 nan 8.300 nan 0.000 0.465 89 V N 2.700 122.762 119.914 0.246 0.000 2.439 89 V HA 0.365 4.484 4.120 -0.002 0.000 0.282 89 V C -0.308 175.843 176.094 0.096 0.000 1.039 89 V CA -0.870 61.476 62.300 0.078 0.000 0.913 89 V CB 1.394 33.191 31.823 -0.043 0.000 0.983 89 V HN 0.487 nan 8.190 nan 0.000 0.460 90 K N 5.619 126.042 120.400 0.038 0.000 2.499 90 K HA 0.352 4.671 4.320 -0.002 0.000 0.215 90 K C -2.572 174.024 176.600 -0.007 0.000 1.041 90 K CA -1.749 54.553 56.287 0.025 0.000 1.031 90 K CB 1.142 33.653 32.500 0.018 0.000 1.479 90 K HN 0.442 nan 8.250 nan 0.000 0.518 91 P HA -0.030 nan 4.420 nan 0.000 0.268 91 P C 0.154 177.448 177.300 -0.010 0.000 1.205 91 P CA 0.139 63.226 63.100 -0.022 0.000 0.771 91 P CB 0.687 32.377 31.700 -0.018 0.000 0.858 92 T N -1.968 112.580 114.554 -0.011 0.000 2.884 92 T HA 0.207 4.556 4.350 -0.002 0.000 0.277 92 T C 1.588 176.289 174.700 0.002 0.000 0.976 92 T CA -0.005 62.093 62.100 -0.003 0.000 0.956 92 T CB 0.115 68.982 68.868 -0.002 0.000 1.113 92 T HN 0.402 nan 8.240 nan 0.000 0.554 93 S N 0.139 115.842 115.700 0.005 0.000 2.442 93 S HA -0.127 4.342 4.470 -0.002 0.000 0.236 93 S C 1.926 176.532 174.600 0.011 0.000 1.007 93 S CA 1.047 59.252 58.200 0.008 0.000 0.965 93 S CB -1.121 62.083 63.200 0.008 0.000 0.773 93 S HN 0.974 nan 8.310 nan 0.000 0.504 94 S N 1.123 116.831 115.700 0.013 0.000 2.593 94 S HA 0.384 4.853 4.470 -0.002 0.000 0.217 94 S C 0.518 175.131 174.600 0.022 0.000 0.966 94 S CA -0.342 57.870 58.200 0.020 0.000 0.914 94 S CB -0.757 62.458 63.200 0.024 0.000 0.776 94 S HN 0.807 nan 8.310 nan 0.000 0.523 95 M N -1.269 118.340 119.600 0.014 0.000 2.716 95 M HA 0.661 5.140 4.480 -0.002 0.000 0.278 95 M C -0.987 175.322 176.300 0.014 0.000 1.281 95 M CA -0.761 54.547 55.300 0.014 0.000 0.814 95 M CB 1.791 34.382 32.600 -0.014 0.000 1.719 95 M HN -0.104 nan 8.290 nan 0.000 0.457 96 T N 0.685 115.255 114.554 0.027 0.000 2.886 96 T HA 0.576 4.925 4.350 -0.002 0.000 0.292 96 T C -1.095 173.622 174.700 0.028 0.000 1.012 96 T CA -0.702 61.417 62.100 0.032 0.000 0.982 96 T CB 1.438 70.334 68.868 0.047 0.000 1.018 96 T HN 0.717 nan 8.240 nan 0.000 0.451 97 I N 3.737 124.315 120.570 0.014 0.000 2.634 97 I HA 0.419 4.588 4.170 -0.002 0.000 0.284 97 I C -0.151 175.990 176.117 0.039 0.000 1.124 97 I CA -0.370 60.930 61.300 0.001 0.000 1.417 97 I CB 0.562 38.568 38.000 0.011 0.000 1.396 97 I HN 0.532 nan 8.210 nan 0.000 0.571 98 K N 5.708 126.129 120.400 0.035 0.000 2.347 98 K HA 0.298 4.617 4.320 -0.002 0.000 0.262 98 K C -0.795 175.840 176.600 0.059 0.000 1.052 98 K CA -0.386 55.956 56.287 0.091 0.000 0.946 98 K CB 0.824 33.446 32.500 0.203 0.000 1.220 98 K HN 0.584 nan 8.250 nan 0.000 0.450 99 T N 2.294 116.879 114.554 0.052 0.000 2.916 99 T HA 0.526 4.875 4.350 -0.002 0.000 0.303 99 T C 0.326 175.046 174.700 0.034 0.000 1.025 99 T CA 0.382 62.508 62.100 0.043 0.000 1.142 99 T CB 1.031 69.917 68.868 0.031 0.000 0.947 99 T HN 0.780 nan 8.240 nan 0.000 0.544 100 G N 1.453 110.268 108.800 0.024 0.000 2.500 100 G HA2 0.300 4.259 3.960 -0.002 0.000 0.299 100 G HA3 0.300 4.259 3.960 -0.002 0.000 0.299 100 G C 0.508 175.375 174.900 -0.055 0.000 1.242 100 G CA -0.384 44.717 45.100 0.001 0.000 0.859 100 G HN 0.547 nan 8.290 nan 0.000 0.481 101 K N -0.672 119.667 120.400 -0.102 0.000 2.020 101 K HA -0.162 4.157 4.320 -0.002 0.000 0.212 101 K C 1.418 177.807 176.600 -0.352 0.000 1.050 101 K CA 2.037 58.156 56.287 -0.281 0.000 0.929 101 K CB -0.240 32.019 32.500 -0.403 0.000 0.714 101 K HN 0.504 nan 8.250 nan 0.000 0.443 102 H N -1.077 118.050 119.070 0.095 0.000 2.549 102 H HA 0.211 4.765 4.556 -0.003 0.000 0.279 102 H C -0.628 174.853 175.328 0.255 0.000 1.018 102 H CA 0.054 56.211 56.048 0.181 0.000 1.175 102 H CB 0.744 30.632 29.762 0.211 0.000 1.485 102 H HN -0.080 nan 8.280 nan 0.000 0.543 103 V N 2.911 122.968 119.914 0.239 0.000 2.569 103 V HA 0.082 4.200 4.120 -0.002 0.000 0.301 103 V C -0.203 175.977 176.094 0.144 0.000 1.044 103 V CA -1.073 61.365 62.300 0.231 0.000 0.874 103 V CB 2.276 34.191 31.823 0.153 0.000 1.002 103 V HN 0.273 nan 8.190 nan 0.000 0.424 104 D N 4.465 124.994 120.400 0.215 0.000 2.478 104 D HA 0.462 5.101 4.640 -0.002 0.000 0.274 104 D C 1.378 177.756 176.300 0.129 0.000 1.234 104 D CA 0.032 54.108 54.000 0.126 0.000 1.069 104 D CB 1.200 42.110 40.800 0.183 0.000 1.113 104 D HN 0.464 nan 8.370 nan 0.000 0.571 105 A N -0.408 122.471 122.820 0.098 0.000 2.024 105 A HA -0.194 4.124 4.320 -0.002 0.000 0.220 105 A C 1.537 179.190 177.584 0.115 0.000 1.164 105 A CA 1.214 53.303 52.037 0.086 0.000 0.643 105 A CB -0.717 18.319 19.000 0.061 0.000 0.806 105 A HN 0.559 nan 8.150 nan 0.000 0.451 106 N N -1.221 117.582 118.700 0.172 0.000 2.280 106 N HA 0.175 4.914 4.740 -0.002 0.000 0.192 106 N C 1.085 176.770 175.510 0.292 0.000 1.109 106 N CA 0.950 54.123 53.050 0.205 0.000 0.855 106 N CB 0.609 39.246 38.487 0.249 0.000 0.974 106 N HN 0.618 nan 8.380 nan 0.000 0.482 107 G N 1.312 110.275 108.800 0.271 0.000 2.157 107 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.248 107 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.248 107 G C 0.161 175.286 174.900 0.374 0.000 0.979 107 G CA 0.111 45.388 45.100 0.295 0.000 0.650 107 G HN 0.408 nan 8.290 nan 0.000 0.529 108 K N 0.583 121.180 120.400 0.327 0.000 2.350 108 K HA 0.528 4.846 4.320 -0.002 0.000 0.279 108 K C 0.542 177.174 176.600 0.055 0.000 1.027 108 K CA -0.560 55.687 56.287 -0.067 0.000 0.969 108 K CB 0.183 32.608 32.500 -0.126 0.000 0.954 108 K HN 0.259 nan 8.250 nan 0.000 0.474 109 I N 4.547 125.058 120.570 -0.097 0.000 2.396 109 I HA 0.136 4.305 4.170 -0.002 0.000 0.292 109 I C -0.802 175.303 176.117 -0.021 0.000 0.999 109 I CA -0.668 60.693 61.300 0.102 0.000 1.310 109 I CB 0.607 38.683 38.000 0.127 0.000 1.404 109 I HN 0.522 nan 8.210 nan 0.000 0.496 110 Y N 6.527 126.899 120.300 0.121 0.000 2.350 110 Y HA 0.704 5.252 4.550 -0.003 0.000 0.338 110 Y C -0.443 175.586 175.900 0.214 0.000 0.961 110 Y CA -0.666 57.508 58.100 0.123 0.000 1.100 110 Y CB 1.480 39.991 38.460 0.086 0.000 1.179 110 Y HN 0.291 nan 8.280 nan 0.000 0.454 111 L N 4.843 126.232 121.223 0.276 0.000 2.472 111 L HA 0.429 4.768 4.340 -0.002 0.000 0.260 111 L C -2.071 174.946 176.870 0.245 0.000 0.963 111 L CA -1.983 52.992 54.840 0.226 0.000 0.829 111 L CB 2.814 44.925 42.059 0.086 0.000 1.348 111 L HN 0.263 nan 8.230 nan 0.000 0.408 112 P HA -0.202 nan 4.420 nan 0.000 0.217 112 P C 1.219 178.668 177.300 0.248 0.000 1.148 112 P CA 1.188 64.428 63.100 0.233 0.000 0.828 112 P CB 0.106 31.914 31.700 0.179 0.000 0.783 113 Y N -0.097 120.272 120.300 0.114 0.000 2.224 113 Y HA -0.169 4.380 4.550 -0.001 0.000 0.289 113 Y C 2.002 178.051 175.900 0.249 0.000 1.146 113 Y CA 1.468 59.640 58.100 0.121 0.000 1.182 113 Y CB -0.705 37.800 38.460 0.076 0.000 0.983 113 Y HN -0.160 nan 8.280 nan 0.000 0.524 114 L N -1.636 119.819 121.223 0.386 0.000 2.131 114 L HA -0.165 4.173 4.340 -0.002 0.000 0.206 114 L C 2.315 179.338 176.870 0.255 0.000 1.087 114 L CA 1.315 56.353 54.840 0.330 0.000 0.767 114 L CB -0.654 41.511 42.059 0.178 0.000 0.917 114 L HN 0.200 nan 8.230 nan 0.000 0.441 115 H N 1.237 120.388 119.070 0.134 0.000 2.387 115 H HA -0.191 4.363 4.556 -0.003 0.000 0.299 115 H C 1.693 177.074 175.328 0.088 0.000 1.090 115 H CA 1.853 57.962 56.048 0.102 0.000 1.332 115 H CB 0.226 30.052 29.762 0.108 0.000 1.386 115 H HN 0.509 nan 8.280 nan 0.000 0.516 116 E N -0.841 119.371 120.200 0.020 0.000 2.499 116 E HA -0.041 4.307 4.350 -0.002 0.000 0.199 116 E C -0.037 176.526 176.600 -0.062 0.000 1.016 116 E CA -0.583 55.769 56.400 -0.081 0.000 0.933 116 E CB -0.325 29.338 29.700 -0.062 0.000 1.050 116 E HN 0.308 nan 8.360 nan 0.000 0.462 117 W N 2.801 123.983 121.300 -0.196 0.000 2.493 117 W HA -0.010 4.648 4.660 -0.003 0.000 0.337 117 W C -0.439 175.972 176.519 -0.179 0.000 1.234 117 W CA 0.803 58.013 57.345 -0.225 0.000 1.286 117 W CB 0.653 30.033 29.460 -0.132 0.000 1.188 117 W HN -0.062 nan 8.180 nan 0.000 0.564 118 K N 5.449 125.585 120.400 -0.441 0.000 2.588 118 K HA 0.050 4.369 4.320 -0.002 0.000 0.250 118 K C -1.054 175.299 176.600 -0.412 0.000 0.972 118 K CA -0.770 55.366 56.287 -0.252 0.000 0.821 118 K CB 0.767 33.154 32.500 -0.188 0.000 1.249 118 K HN 0.688 nan 8.250 nan 0.000 0.442 119 H N 4.425 123.263 119.070 -0.386 0.000 2.707 119 H HA 0.246 4.800 4.556 -0.003 0.000 0.359 119 H C -1.510 173.615 175.328 -0.338 0.000 1.113 119 H CA -0.814 54.950 56.048 -0.474 0.000 1.422 119 H CB 1.218 30.530 29.762 -0.750 0.000 1.443 119 H HN 0.338 nan 8.280 nan 0.000 0.591 120 P HA 0.004 nan 4.420 nan 0.000 0.267 120 P C 0.527 177.508 177.300 -0.531 0.000 1.289 120 P CA 0.193 62.628 63.100 -1.108 0.000 0.866 120 P CB 0.763 31.828 31.700 -1.058 0.000 1.309 121 Q N 0.576 120.120 119.800 -0.428 0.000 2.079 121 Q HA 0.023 4.361 4.340 -0.002 0.000 0.200 121 Q C 0.836 176.607 176.000 -0.381 0.000 0.974 121 Q CA 1.007 56.613 55.803 -0.328 0.000 0.840 121 Q CB -0.781 27.792 28.738 -0.275 0.000 0.898 121 Q HN 0.233 nan 8.270 nan 0.000 0.430 122 S N 2.280 117.595 115.700 -0.641 0.000 2.528 122 S HA 0.233 4.702 4.470 -0.002 0.000 0.277 122 S C -0.141 173.945 174.600 -0.856 0.000 1.297 122 S CA -0.463 57.137 58.200 -1.001 0.000 1.052 122 S CB 0.595 62.653 63.200 -1.903 0.000 0.917 122 S HN 0.290 nan 8.310 nan 0.000 0.492 123 D N 0.761 120.932 120.400 -0.382 0.000 2.677 123 D HA 0.276 4.915 4.640 -0.002 0.000 0.298 123 D C 0.610 177.159 176.300 0.415 0.000 1.250 123 D CA -0.885 53.164 54.000 0.081 0.000 0.888 123 D CB -0.008 40.862 40.800 0.116 0.000 1.397 123 D HN 0.296 nan 8.370 nan 0.000 0.461 124 L N -0.317 121.212 121.223 0.511 0.000 2.093 124 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 124 L C 2.302 179.286 176.870 0.191 0.000 1.085 124 L CA 0.749 55.811 54.840 0.370 0.000 0.755 124 L CB -0.458 41.743 42.059 0.237 0.000 0.904 124 L HN 0.348 nan 8.230 nan 0.000 0.435 125 L N -0.378 120.948 121.223 0.171 0.000 2.046 125 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 125 L C 2.664 179.559 176.870 0.042 0.000 1.077 125 L CA 1.450 56.374 54.840 0.140 0.000 0.747 125 L CB -1.108 41.023 42.059 0.120 0.000 0.896 125 L HN 0.325 nan 8.230 nan 0.000 0.432 126 G N 0.005 108.808 108.800 0.004 0.000 2.408 126 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.217 126 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.217 126 G C 1.575 176.129 174.900 -0.576 0.000 1.150 126 G CA 0.645 45.637 45.100 -0.180 0.000 0.776 126 G HN 0.218 nan 8.290 nan 0.000 0.542 127 L N 0.851 121.814 121.223 -0.433 0.000 2.017 127 L HA 0.002 4.341 4.340 -0.002 0.000 0.208 127 L C 2.540 179.231 176.870 -0.299 0.000 1.073 127 L CA 1.417 56.006 54.840 -0.419 0.000 0.745 127 L CB -0.337 41.828 42.059 0.176 0.000 0.894 127 L HN 0.093 nan 8.230 nan 0.000 0.432 128 I N -0.289 120.166 120.570 -0.190 0.000 2.286 128 I HA -0.299 3.869 4.170 -0.002 0.000 0.248 128 I C 2.547 178.526 176.117 -0.231 0.000 1.115 128 I CA 1.535 62.682 61.300 -0.255 0.000 1.392 128 I CB -1.366 36.398 38.000 -0.395 0.000 1.065 128 I HN 0.580 nan 8.210 nan 0.000 0.418 129 Q N 0.852 120.555 119.800 -0.162 0.000 2.084 129 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 129 Q C 2.387 178.273 176.000 -0.191 0.000 0.978 129 Q CA 1.828 57.562 55.803 -0.114 0.000 0.844 129 Q CB 0.126 28.813 28.738 -0.086 0.000 0.898 129 Q HN 0.308 nan 8.270 nan 0.000 0.426 130 V N 0.784 120.516 119.914 -0.305 0.000 2.343 130 V HA -0.304 3.814 4.120 -0.002 0.000 0.247 130 V C 2.348 178.223 176.094 -0.365 0.000 1.051 130 V CA 1.934 64.041 62.300 -0.321 0.000 1.036 130 V CB -0.468 31.107 31.823 -0.415 0.000 0.654 130 V HN 0.472 nan 8.190 nan 0.000 0.451 131 M N -0.920 118.423 119.600 -0.428 0.000 2.108 131 M HA -0.184 4.295 4.480 -0.002 0.000 0.261 131 M C 2.154 178.179 176.300 -0.459 0.000 1.066 131 M CA 2.036 56.936 55.300 -0.666 0.000 1.107 131 M CB -0.488 31.805 32.600 -0.512 0.000 1.356 131 M HN 0.267 nan 8.290 nan 0.000 0.406 132 I N -0.604 119.840 120.570 -0.211 0.000 2.286 132 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 132 I C 2.248 178.340 176.117 -0.041 0.000 1.115 132 I CA 1.020 62.286 61.300 -0.057 0.000 1.392 132 I CB -0.322 37.669 38.000 -0.015 0.000 1.065 132 I HN 0.086 nan 8.210 nan 0.000 0.418 133 V N 0.125 119.980 119.914 -0.098 0.000 2.323 133 V HA -0.196 3.923 4.120 -0.002 0.000 0.244 133 V C 2.380 178.433 176.094 -0.068 0.000 1.041 133 V CA 1.374 63.638 62.300 -0.060 0.000 1.025 133 V CB -0.242 31.537 31.823 -0.074 0.000 0.656 133 V HN 0.199 nan 8.190 nan 0.000 0.451 134 V N -0.581 119.216 119.914 -0.195 0.000 2.295 134 V HA -0.205 3.914 4.120 -0.002 0.000 0.246 134 V C 2.247 178.326 176.094 -0.025 0.000 1.049 134 V CA 1.958 64.131 62.300 -0.211 0.000 1.024 134 V CB -0.741 30.781 31.823 -0.502 0.000 0.648 134 V HN 0.440 nan 8.190 nan 0.000 0.447 135 F N 1.424 121.329 119.950 -0.076 0.000 2.407 135 F HA 0.086 4.614 4.527 0.002 0.000 0.299 135 F C 2.310 178.072 175.800 -0.062 0.000 1.097 135 F CA 0.710 58.657 58.000 -0.087 0.000 1.422 135 F CB -1.522 37.414 39.000 -0.108 0.000 1.067 135 F HN 0.201 nan 8.300 nan 0.000 0.539 136 G N -0.670 108.241 108.800 0.185 0.000 2.448 136 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.218 136 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.218 136 G C 1.297 176.367 174.900 0.284 0.000 1.135 136 G CA 1.028 46.258 45.100 0.216 0.000 0.784 136 G HN 0.385 nan 8.290 nan 0.000 0.543 137 D N -0.393 120.129 120.400 0.202 0.000 2.201 137 D HA 0.039 4.678 4.640 -0.002 0.000 0.209 137 D C 0.774 177.216 176.300 0.236 0.000 0.961 137 D CA 0.456 54.587 54.000 0.219 0.000 0.861 137 D CB 0.196 41.084 40.800 0.147 0.000 0.997 137 D HN 0.291 nan 8.370 nan 0.000 0.486 138 E N 0.471 120.771 120.200 0.167 0.000 2.518 138 E HA 0.280 4.628 4.350 -0.002 0.000 0.240 138 E C -2.519 174.062 176.600 -0.033 0.000 0.996 138 E CA -1.945 54.523 56.400 0.113 0.000 0.768 138 E CB 2.102 31.919 29.700 0.196 0.000 1.329 138 E HN 0.137 nan 8.360 nan 0.000 0.408 139 P HA -0.034 nan 4.420 nan 0.000 0.265 139 P C -1.919 175.010 177.300 -0.620 0.000 1.193 139 P CA -0.769 61.904 63.100 -0.712 0.000 0.765 139 P CB 0.402 31.261 31.700 -1.403 0.000 0.823 140 P HA 0.002 nan 4.420 nan 0.000 0.255 140 P C -0.315 176.735 177.300 -0.418 0.000 1.248 140 P CA 0.669 63.452 63.100 -0.529 0.000 0.807 140 P CB 0.431 31.604 31.700 -0.878 0.000 1.150 141 V N -4.154 115.410 119.914 -0.583 0.000 3.087 141 V HA 0.696 4.815 4.120 -0.002 0.000 0.306 141 V C -1.429 174.251 176.094 -0.690 0.000 1.187 141 V CA -1.190 60.858 62.300 -0.419 0.000 0.999 141 V CB 2.092 33.740 31.823 -0.291 0.000 1.049 141 V HN -0.227 nan 8.190 nan 0.000 0.431 142 F N 0.556 120.411 119.950 -0.159 0.000 2.578 142 F HA 0.717 5.246 4.527 0.002 0.000 0.311 142 F C 0.568 176.314 175.800 -0.090 0.000 1.094 142 F CA -0.470 57.441 58.000 -0.149 0.000 0.923 142 F CB 2.365 41.294 39.000 -0.118 0.000 1.230 142 F HN 0.747 nan 8.300 nan 0.000 0.450 143 S N 2.291 118.060 115.700 0.116 0.000 2.562 143 S HA 0.318 4.786 4.470 -0.002 0.000 0.281 143 S C 0.318 174.968 174.600 0.083 0.000 1.333 143 S CA -0.536 57.712 58.200 0.080 0.000 1.052 143 S CB 0.319 63.570 63.200 0.085 0.000 0.884 143 S HN 0.574 nan 8.310 nan 0.000 0.506 144 R N 3.477 124.010 120.500 0.056 0.000 2.679 144 R HA 0.241 4.580 4.340 -0.002 0.000 0.268 144 R C -1.449 174.874 176.300 0.038 0.000 1.044 144 R CA -1.033 55.092 56.100 0.041 0.000 1.105 144 R CB -0.228 30.090 30.300 0.030 0.000 0.989 144 R HN 0.610 nan 8.270 nan 0.000 0.447 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.113 63.100 0.021 0.000 0.800 145 P CB 0.000 31.705 31.700 0.009 0.000 0.726