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 2cly_1_F DATA FIRST_RESID 5 DATA SEQUENCE LDPVQKLFVD KIREYRTKRQ TSGGPVDAGP EYQQDLDREL FKLKQMYGKA DATA SEQUENCE DMNTFPNFTF EDPKFE 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.880 176.870 0.017 0.000 1.165 5 L CA 0.000 54.849 54.840 0.015 0.000 0.813 5 L CB 0.000 42.066 42.059 0.011 0.000 0.961 6 D N 0.707 121.118 120.400 0.018 0.000 2.531 6 D HA 0.164 4.800 4.640 -0.008 0.000 0.263 6 D C -1.179 175.137 176.300 0.027 0.000 1.057 6 D CA 0.364 54.376 54.000 0.020 0.000 0.909 6 D CB 0.310 41.119 40.800 0.015 0.000 1.236 6 D HN 0.116 nan 8.370 nan 0.000 0.494 7 P HA 0.063 nan 4.420 nan 0.000 0.259 7 P C 0.671 177.989 177.300 0.031 0.000 1.480 7 P CA 0.326 63.441 63.100 0.024 0.000 0.842 7 P CB 0.489 32.199 31.700 0.017 0.000 1.513 8 V N -0.618 119.319 119.914 0.040 0.000 3.621 8 V HA 0.003 4.119 4.120 -0.008 0.000 0.263 8 V C 2.037 178.182 176.094 0.085 0.000 1.272 8 V CA 0.886 63.216 62.300 0.051 0.000 1.080 8 V CB -0.062 31.785 31.823 0.042 0.000 0.816 8 V HN -0.012 nan 8.190 nan 0.000 0.451 9 Q N 0.396 120.254 119.800 0.096 0.000 2.437 9 Q HA -0.077 4.258 4.340 -0.008 0.000 0.210 9 Q C 2.003 178.137 176.000 0.224 0.000 0.972 9 Q CA 0.841 56.748 55.803 0.174 0.000 0.903 9 Q CB -0.165 28.653 28.738 0.134 0.000 0.967 9 Q HN 0.441 nan 8.270 nan 0.000 0.486 10 K N -0.198 120.265 120.400 0.106 0.000 2.283 10 K HA -0.070 4.245 4.320 -0.008 0.000 0.202 10 K C 1.761 178.362 176.600 0.002 0.000 1.048 10 K CA 0.654 56.962 56.287 0.034 0.000 0.948 10 K CB -0.144 32.362 32.500 0.011 0.000 0.742 10 K HN 0.275 nan 8.250 nan 0.000 0.458 11 L N 0.477 121.740 121.223 0.066 0.000 2.044 11 L HA -0.113 4.222 4.340 -0.008 0.000 0.205 11 L C 2.447 179.351 176.870 0.056 0.000 1.075 11 L CA 1.084 55.954 54.840 0.050 0.000 0.747 11 L CB -0.533 41.573 42.059 0.078 0.000 0.903 11 L HN 0.126 nan 8.230 nan 0.000 0.435 12 F N -0.434 119.517 119.950 0.002 0.000 2.095 12 F HA -0.215 4.307 4.527 -0.008 0.000 0.298 12 F C 2.132 177.920 175.800 -0.020 0.000 1.104 12 F CA 1.677 59.684 58.000 0.012 0.000 1.232 12 F CB -1.281 37.735 39.000 0.026 0.000 0.987 12 F HN -0.178 nan 8.300 nan 0.000 0.475 13 V N 1.983 121.345 119.914 -0.919 0.000 2.233 13 V HA -0.401 3.714 4.120 -0.008 0.000 0.252 13 V C 2.289 178.100 176.094 -0.472 0.000 1.063 13 V CA 2.386 64.143 62.300 -0.905 0.000 1.032 13 V CB -1.120 30.368 31.823 -0.557 0.000 0.645 13 V HN 0.423 nan 8.190 nan 0.000 0.446 14 D N -0.085 120.134 120.400 -0.302 0.000 2.123 14 D HA -0.164 4.471 4.640 -0.008 0.000 0.196 14 D C 2.171 178.288 176.300 -0.304 0.000 0.992 14 D CA 1.224 55.084 54.000 -0.232 0.000 0.833 14 D CB -0.358 40.355 40.800 -0.145 0.000 0.954 14 D HN 0.414 nan 8.370 nan 0.000 0.455 15 K N 0.806 121.016 120.400 -0.317 0.000 2.002 15 K HA -0.052 4.264 4.320 -0.008 0.000 0.209 15 K C 2.460 178.386 176.600 -1.123 0.000 1.048 15 K CA 0.430 56.379 56.287 -0.563 0.000 0.930 15 K CB -0.572 31.838 32.500 -0.151 0.000 0.714 15 K HN 0.281 nan 8.250 nan 0.000 0.438 16 I N 0.943 121.179 120.570 -0.558 0.000 2.264 16 I HA -0.301 3.865 4.170 -0.008 0.000 0.248 16 I C 2.469 178.390 176.117 -0.327 0.000 1.111 16 I CA 1.318 62.436 61.300 -0.304 0.000 1.382 16 I CB -0.359 37.592 38.000 -0.082 0.000 1.060 16 I HN 0.189 nan 8.210 nan 0.000 0.418 17 R N 0.597 120.895 120.500 -0.337 0.000 2.073 17 R HA -0.151 4.184 4.340 -0.008 0.000 0.234 17 R C 2.266 178.433 176.300 -0.222 0.000 1.134 17 R CA 1.177 57.141 56.100 -0.226 0.000 0.952 17 R CB -0.224 29.956 30.300 -0.200 0.000 0.850 17 R HN 0.299 nan 8.270 nan 0.000 0.433 18 E N 0.097 120.089 120.200 -0.347 0.000 2.150 18 E HA -0.171 4.175 4.350 -0.008 0.000 0.193 18 E C 1.961 178.505 176.600 -0.094 0.000 0.985 18 E CA 1.300 57.559 56.400 -0.235 0.000 0.814 18 E CB -0.190 29.367 29.700 -0.238 0.000 0.752 18 E HN 0.561 nan 8.360 nan 0.000 0.466 19 Y N 0.755 121.047 120.300 -0.013 0.000 2.181 19 Y HA -0.123 4.423 4.550 -0.007 0.000 0.288 19 Y C 2.663 178.559 175.900 -0.008 0.000 1.146 19 Y CA 0.676 58.773 58.100 -0.005 0.000 1.164 19 Y CB -0.181 38.282 38.460 0.005 0.000 0.982 19 Y HN -0.024 nan 8.280 nan 0.000 0.515 20 R N 0.037 120.599 120.500 0.104 0.000 2.081 20 R HA -0.115 4.221 4.340 -0.008 0.000 0.235 20 R C 2.210 178.526 176.300 0.028 0.000 1.131 20 R CA 1.899 58.032 56.100 0.055 0.000 0.960 20 R CB -0.895 29.415 30.300 0.017 0.000 0.856 20 R HN 0.326 nan 8.270 nan 0.000 0.436 21 T N 1.662 116.218 114.554 0.004 0.000 2.607 21 T HA -0.253 4.093 4.350 -0.008 0.000 0.267 21 T C 1.741 176.448 174.700 0.012 0.000 1.049 21 T CA 1.886 63.984 62.100 -0.003 0.000 1.162 21 T CB -0.255 68.601 68.868 -0.019 0.000 0.863 21 T HN 0.200 nan 8.240 nan 0.000 0.424 22 K N 1.515 121.934 120.400 0.031 0.000 1.987 22 K HA -0.118 4.197 4.320 -0.008 0.000 0.216 22 K C 2.429 179.045 176.600 0.027 0.000 1.051 22 K CA 1.709 58.016 56.287 0.034 0.000 0.942 22 K CB -0.422 32.117 32.500 0.064 0.000 0.722 22 K HN 0.176 nan 8.250 nan 0.000 0.444 23 R N 0.199 120.726 120.500 0.045 0.000 2.105 23 R HA -0.094 4.241 4.340 -0.008 0.000 0.239 23 R C 1.464 177.775 176.300 0.019 0.000 1.135 23 R CA 1.908 58.029 56.100 0.035 0.000 0.967 23 R CB -0.092 30.239 30.300 0.051 0.000 0.861 23 R HN 0.441 nan 8.270 nan 0.000 0.442 24 Q N -0.004 119.807 119.800 0.017 0.000 2.283 24 Q HA 0.042 4.378 4.340 -0.008 0.000 0.223 24 Q C -0.823 175.177 176.000 0.001 0.000 0.918 24 Q CA 0.326 56.133 55.803 0.007 0.000 0.952 24 Q CB 0.769 29.510 28.738 0.005 0.000 1.030 24 Q HN 0.130 nan 8.270 nan 0.000 0.452 25 T N -0.288 114.265 114.554 -0.002 0.000 2.848 25 T HA 0.452 4.797 4.350 -0.008 0.000 0.285 25 T C -0.419 174.273 174.700 -0.013 0.000 0.995 25 T CA -0.760 61.334 62.100 -0.009 0.000 0.970 25 T CB 1.776 70.636 68.868 -0.013 0.000 0.976 25 T HN -0.157 nan 8.240 nan 0.000 0.441 26 S N 1.679 117.371 115.700 -0.014 0.000 2.745 26 S HA 0.695 5.161 4.470 -0.008 0.000 0.283 26 S C 0.317 174.907 174.600 -0.017 0.000 1.170 26 S CA -0.910 57.282 58.200 -0.014 0.000 1.119 26 S CB 1.155 64.350 63.200 -0.008 0.000 1.035 26 S HN 1.155 nan 8.310 nan 0.000 0.483 27 G N 1.384 110.170 108.800 -0.023 0.000 4.357 27 G HA2 0.529 4.485 3.960 -0.008 0.000 0.234 27 G HA3 0.529 4.485 3.960 -0.008 0.000 0.234 27 G C 0.337 175.216 174.900 -0.036 0.000 3.600 27 G CA 0.402 45.488 45.100 -0.024 0.000 0.615 27 G HN 1.227 nan 8.290 nan 0.000 0.209 28 G N 1.025 109.803 108.800 -0.036 0.000 2.525 28 G HA2 0.017 3.972 3.960 -0.008 0.000 0.248 28 G HA3 0.017 3.972 3.960 -0.008 0.000 0.248 28 G C -2.346 172.497 174.900 -0.095 0.000 1.238 28 G CA -0.024 45.043 45.100 -0.055 0.000 0.926 28 G HN 0.884 nan 8.290 nan 0.000 0.574 29 P HA 0.549 nan 4.420 nan 0.000 0.292 29 P C -0.114 177.059 177.300 -0.211 0.000 1.287 29 P CA -0.606 62.334 63.100 -0.267 0.000 0.800 29 P CB 1.483 32.803 31.700 -0.634 0.000 0.945 30 V N 3.558 123.386 119.914 -0.144 0.000 2.479 30 V HA 0.032 4.147 4.120 -0.008 0.000 0.281 30 V C 0.434 176.477 176.094 -0.084 0.000 1.031 30 V CA 0.425 62.672 62.300 -0.089 0.000 1.038 30 V CB -0.644 31.148 31.823 -0.051 0.000 0.981 30 V HN 0.704 nan 8.190 nan 0.000 0.478 31 D N 3.034 123.395 120.400 -0.065 0.000 2.775 31 D HA -0.209 4.426 4.640 -0.008 0.000 0.235 31 D C 1.176 177.441 176.300 -0.057 0.000 1.120 31 D CA 1.055 55.026 54.000 -0.048 0.000 0.708 31 D CB -0.983 39.800 40.800 -0.029 0.000 1.084 31 D HN 0.997 nan 8.370 nan 0.000 0.434 32 A N 0.215 122.984 122.820 -0.085 0.000 2.557 32 A HA 0.000 4.316 4.320 -0.008 0.000 0.260 32 A C 1.662 179.237 177.584 -0.016 0.000 2.292 32 A CA 3.101 55.091 52.037 -0.078 0.000 1.035 32 A CB -1.277 17.699 19.000 -0.039 0.000 0.477 32 A HN 1.980 nan 8.150 nan 0.000 0.426 33 G N -3.204 105.604 108.800 0.013 0.000 3.316 33 G HA2 0.125 4.080 3.960 -0.008 0.000 0.445 33 G HA3 0.125 4.080 3.960 -0.008 0.000 0.445 33 G C -1.057 173.884 174.900 0.069 0.000 1.002 33 G CA 0.210 45.333 45.100 0.038 0.000 0.818 33 G HN 0.674 nan 8.290 nan 0.000 0.404 34 P HA -0.230 nan 4.420 nan 0.000 0.225 34 P C 1.619 178.961 177.300 0.070 0.000 1.154 34 P CA 2.016 65.148 63.100 0.053 0.000 0.885 34 P CB 0.144 31.862 31.700 0.031 0.000 0.785 35 E N -2.004 118.238 120.200 0.071 0.000 2.118 35 E HA -0.215 4.131 4.350 -0.008 0.000 0.195 35 E C 1.982 178.625 176.600 0.072 0.000 0.992 35 E CA 0.910 57.344 56.400 0.057 0.000 0.804 35 E CB -1.173 28.557 29.700 0.049 0.000 0.741 35 E HN 0.349 nan 8.360 nan 0.000 0.458 36 Y N 1.403 121.706 120.300 0.004 0.000 2.102 36 Y HA -0.373 4.172 4.550 -0.008 0.000 0.280 36 Y C 2.531 178.435 175.900 0.006 0.000 1.178 36 Y CA 2.284 60.387 58.100 0.006 0.000 1.146 36 Y CB -0.202 38.261 38.460 0.005 0.000 0.968 36 Y HN 0.045 nan 8.280 nan 0.000 0.504 37 Q N 0.389 120.274 119.800 0.142 0.000 2.084 37 Q HA -0.240 4.095 4.340 -0.008 0.000 0.202 37 Q C 2.031 178.026 176.000 -0.009 0.000 0.978 37 Q CA 2.383 58.225 55.803 0.064 0.000 0.844 37 Q CB -0.330 28.453 28.738 0.076 0.000 0.898 37 Q HN 0.714 nan 8.270 nan 0.000 0.426 38 Q N -0.007 119.787 119.800 -0.009 0.000 2.084 38 Q HA -0.149 4.187 4.340 -0.008 0.000 0.202 38 Q C 1.558 177.526 176.000 -0.054 0.000 0.978 38 Q CA 1.430 57.216 55.803 -0.028 0.000 0.844 38 Q CB -0.194 28.531 28.738 -0.021 0.000 0.898 38 Q HN 0.423 nan 8.270 nan 0.000 0.426 39 D N 1.301 121.648 120.400 -0.088 0.000 2.078 39 D HA -0.159 4.476 4.640 -0.008 0.000 0.193 39 D C 1.934 178.159 176.300 -0.125 0.000 0.990 39 D CA 0.678 54.612 54.000 -0.111 0.000 0.827 39 D CB -0.571 40.132 40.800 -0.160 0.000 0.975 39 D HN 0.070 nan 8.370 nan 0.000 0.451 40 L N 1.490 122.590 121.223 -0.205 0.000 1.987 40 L HA -0.285 4.050 4.340 -0.008 0.000 0.230 40 L C 1.674 178.512 176.870 -0.055 0.000 1.089 40 L CA 2.128 56.873 54.840 -0.158 0.000 0.802 40 L CB -0.641 41.327 42.059 -0.151 0.000 0.905 40 L HN -0.104 nan 8.230 nan 0.000 0.441 41 D N -1.060 119.322 120.400 -0.030 0.000 2.158 41 D HA -0.194 4.441 4.640 -0.008 0.000 0.197 41 D C 2.345 178.671 176.300 0.044 0.000 0.995 41 D CA 1.326 55.332 54.000 0.010 0.000 0.846 41 D CB -0.168 40.631 40.800 -0.001 0.000 0.941 41 D HN 0.391 nan 8.370 nan 0.000 0.456 42 R N 0.210 120.719 120.500 0.014 0.000 2.081 42 R HA -0.111 4.225 4.340 -0.008 0.000 0.235 42 R C 2.202 178.567 176.300 0.108 0.000 1.131 42 R CA 1.057 57.188 56.100 0.052 0.000 0.960 42 R CB -0.167 30.137 30.300 0.006 0.000 0.856 42 R HN 0.164 nan 8.270 nan 0.000 0.436 43 E N 0.462 120.688 120.200 0.043 0.000 2.106 43 E HA -0.138 4.207 4.350 -0.008 0.000 0.192 43 E C 1.725 178.357 176.600 0.054 0.000 0.984 43 E CA 0.593 57.016 56.400 0.038 0.000 0.806 43 E CB -0.003 29.691 29.700 -0.010 0.000 0.750 43 E HN 0.019 nan 8.360 nan 0.000 0.458 44 L N -0.129 121.126 121.223 0.053 0.000 2.079 44 L HA -0.124 4.211 4.340 -0.008 0.000 0.210 44 L C 1.943 178.866 176.870 0.089 0.000 1.081 44 L CA 1.526 56.396 54.840 0.050 0.000 0.752 44 L CB -0.737 41.351 42.059 0.047 0.000 0.896 44 L HN 0.229 nan 8.230 nan 0.000 0.433 45 F N 1.000 120.945 119.950 -0.008 0.000 2.084 45 F HA -0.269 4.254 4.527 -0.008 0.000 0.296 45 F C 2.442 178.249 175.800 0.012 0.000 1.111 45 F CA 2.077 60.077 58.000 -0.000 0.000 1.224 45 F CB -0.330 38.666 39.000 -0.006 0.000 0.991 45 F HN 0.200 nan 8.300 nan 0.000 0.471 46 K N 0.418 120.840 120.400 0.036 0.000 2.103 46 K HA -0.174 4.142 4.320 -0.008 0.000 0.207 46 K C 1.891 178.441 176.600 -0.083 0.000 1.048 46 K CA 2.256 58.506 56.287 -0.063 0.000 0.930 46 K CB -0.995 31.533 32.500 0.046 0.000 0.716 46 K HN 0.430 nan 8.250 nan 0.000 0.444 47 L N 1.340 122.556 121.223 -0.011 0.000 2.046 47 L HA -0.135 4.200 4.340 -0.008 0.000 0.208 47 L C 2.886 179.795 176.870 0.065 0.000 1.077 47 L CA 1.763 56.652 54.840 0.080 0.000 0.747 47 L CB -0.508 41.579 42.059 0.046 0.000 0.896 47 L HN 0.345 nan 8.230 nan 0.000 0.432 48 K N -0.426 119.927 120.400 -0.078 0.000 2.044 48 K HA -0.277 4.039 4.320 -0.008 0.000 0.210 48 K C 2.202 178.716 176.600 -0.143 0.000 1.049 48 K CA 1.597 57.815 56.287 -0.114 0.000 0.927 48 K CB -0.017 32.358 32.500 -0.208 0.000 0.713 48 K HN 0.223 nan 8.250 nan 0.000 0.443 49 Q N 0.327 119.961 119.800 -0.276 0.000 2.096 49 Q HA -0.161 4.175 4.340 -0.008 0.000 0.204 49 Q C 2.149 178.068 176.000 -0.135 0.000 0.982 49 Q CA 1.848 57.503 55.803 -0.246 0.000 0.850 49 Q CB -0.320 28.244 28.738 -0.290 0.000 0.901 49 Q HN 0.513 nan 8.270 nan 0.000 0.422 50 M N -1.486 118.058 119.600 -0.092 0.000 2.229 50 M HA -0.138 4.338 4.480 -0.008 0.000 0.264 50 M C 0.848 176.992 176.300 -0.261 0.000 1.063 50 M CA 1.360 56.558 55.300 -0.170 0.000 1.114 50 M CB 0.013 32.508 32.600 -0.175 0.000 1.387 50 M HN 0.150 nan 8.290 nan 0.000 0.420 51 Y N -0.534 119.713 120.300 -0.089 0.000 2.500 51 Y HA 0.393 4.939 4.550 -0.006 0.000 0.246 51 Y C 0.977 176.829 175.900 -0.080 0.000 1.146 51 Y CA 0.132 58.188 58.100 -0.073 0.000 1.230 51 Y CB 0.850 39.270 38.460 -0.066 0.000 1.214 51 Y HN 0.281 nan 8.280 nan 0.000 0.526 52 G N 0.866 109.681 108.800 0.025 0.000 2.663 52 G HA2 -0.202 3.754 3.960 -0.008 0.000 0.686 52 G HA3 -0.202 3.754 3.960 -0.008 0.000 0.686 52 G C -0.144 174.739 174.900 -0.030 0.000 1.288 52 G CA -0.767 44.321 45.100 -0.020 0.000 0.836 52 G HN 0.216 nan 8.290 nan 0.000 0.584 53 K N 0.426 120.799 120.400 -0.045 0.000 2.446 53 K HA 0.503 4.818 4.320 -0.008 0.000 0.203 53 K C 1.285 177.860 176.600 -0.042 0.000 1.027 53 K CA 0.469 56.731 56.287 -0.042 0.000 1.166 53 K CB 0.637 33.114 32.500 -0.037 0.000 0.869 53 K HN 0.899 nan 8.250 nan 0.000 0.504 54 A N 1.567 124.356 122.820 -0.050 0.000 2.296 54 A HA 0.056 4.371 4.320 -0.008 0.000 0.264 54 A C -0.242 177.313 177.584 -0.050 0.000 1.097 54 A CA -0.387 51.612 52.037 -0.063 0.000 0.811 54 A CB 0.304 19.249 19.000 -0.090 0.000 1.072 54 A HN 0.191 nan 8.150 nan 0.000 0.495 55 D N 1.717 122.086 120.400 -0.051 0.000 2.402 55 D HA 0.149 4.784 4.640 -0.008 0.000 0.235 55 D C 0.984 177.260 176.300 -0.041 0.000 1.226 55 D CA -0.236 53.742 54.000 -0.037 0.000 0.918 55 D CB 0.076 40.859 40.800 -0.029 0.000 1.043 55 D HN 0.318 nan 8.370 nan 0.000 0.506 56 M N 2.334 121.908 119.600 -0.043 0.000 2.706 56 M HA -0.091 4.384 4.480 -0.008 0.000 0.251 56 M C 0.597 176.878 176.300 -0.031 0.000 1.070 56 M CA 0.477 55.747 55.300 -0.050 0.000 1.073 56 M CB -0.539 32.016 32.600 -0.075 0.000 1.449 56 M HN 0.272 nan 8.290 nan 0.000 0.531 57 N N 0.654 119.343 118.700 -0.018 0.000 2.336 57 N HA 0.041 4.776 4.740 -0.008 0.000 0.189 57 N C -0.121 175.402 175.510 0.022 0.000 1.113 57 N CA 0.351 53.401 53.050 0.000 0.000 0.858 57 N CB 0.436 38.923 38.487 -0.001 0.000 0.970 57 N HN 0.291 nan 8.380 nan 0.000 0.471 58 T N -0.651 113.915 114.554 0.019 0.000 2.908 58 T HA 0.341 4.686 4.350 -0.008 0.000 0.290 58 T C -0.415 174.330 174.700 0.074 0.000 1.034 58 T CA -0.719 61.415 62.100 0.056 0.000 1.010 58 T CB 1.695 70.584 68.868 0.034 0.000 1.068 58 T HN -0.079 nan 8.240 nan 0.000 0.481 59 F N 4.308 124.247 119.950 -0.018 0.000 2.484 59 F HA 0.374 4.903 4.527 0.004 0.000 0.360 59 F C -1.555 174.213 175.800 -0.053 0.000 1.101 59 F CA -1.668 56.327 58.000 -0.008 0.000 1.251 59 F CB 0.413 39.425 39.000 0.020 0.000 1.132 59 F HN 0.316 nan 8.300 nan 0.000 0.570 60 P HA 0.106 nan 4.420 nan 0.000 0.272 60 P C -1.367 175.663 177.300 -0.449 0.000 1.223 60 P CA -0.253 62.498 63.100 -0.581 0.000 0.784 60 P CB 0.637 31.797 31.700 -0.900 0.000 0.923 61 N N 1.244 119.669 118.700 -0.459 0.000 2.405 61 N HA 0.389 5.124 4.740 -0.008 0.000 0.299 61 N C -0.767 174.374 175.510 -0.615 0.000 1.075 61 N CA -0.188 52.674 53.050 -0.315 0.000 0.884 61 N CB 1.006 39.413 38.487 -0.133 0.000 1.194 61 N HN 0.296 nan 8.380 nan 0.000 0.491 62 F N 0.116 119.929 119.950 -0.228 0.000 2.458 62 F HA 0.343 4.863 4.527 -0.011 0.000 0.336 62 F C 0.671 176.155 175.800 -0.526 0.000 1.114 62 F CA -0.528 57.162 58.000 -0.517 0.000 0.987 62 F CB 1.813 40.267 39.000 -0.911 0.000 1.130 62 F HN 0.092 nan 8.300 nan 0.000 0.458 63 T N 3.825 118.192 114.554 -0.311 0.000 2.792 63 T HA 0.516 4.862 4.350 -0.008 0.000 0.280 63 T C -0.874 173.686 174.700 -0.233 0.000 0.990 63 T CA -0.481 61.496 62.100 -0.206 0.000 0.960 63 T CB 0.471 69.292 68.868 -0.078 0.000 0.939 63 T HN 0.196 nan 8.240 nan 0.000 0.439 64 F N 2.640 122.642 119.950 0.087 0.000 2.420 64 F HA 0.309 4.831 4.527 -0.008 0.000 0.342 64 F C 1.103 176.927 175.800 0.039 0.000 1.113 64 F CA -1.236 56.802 58.000 0.062 0.000 1.059 64 F CB 1.083 40.104 39.000 0.036 0.000 1.128 64 F HN 0.564 nan 8.300 nan 0.000 0.475 65 E N 1.421 121.750 120.200 0.215 0.000 2.413 65 E HA 0.101 4.447 4.350 -0.008 0.000 0.263 65 E C -1.029 175.639 176.600 0.112 0.000 1.015 65 E CA -0.782 55.692 56.400 0.123 0.000 0.916 65 E CB 0.443 30.192 29.700 0.082 0.000 0.947 65 E HN 0.482 nan 8.360 nan 0.000 0.440 66 D N 3.502 123.954 120.400 0.086 0.000 2.368 66 D HA 0.095 4.731 4.640 -0.008 0.000 0.240 66 D C -1.866 174.453 176.300 0.033 0.000 1.169 66 D CA -0.800 53.243 54.000 0.071 0.000 0.906 66 D CB -0.157 40.694 40.800 0.084 0.000 1.187 66 D HN 0.378 nan 8.370 nan 0.000 0.435 67 P HA 0.085 nan 4.420 nan 0.000 0.270 67 P C -0.807 176.387 177.300 -0.176 0.000 1.227 67 P CA -0.159 62.864 63.100 -0.128 0.000 0.788 67 P CB 0.575 32.167 31.700 -0.179 0.000 0.926 68 K N 0.142 120.319 120.400 -0.373 0.000 2.318 68 K HA 0.486 4.802 4.320 -0.008 0.000 0.249 68 K C -0.059 176.224 176.600 -0.529 0.000 0.942 68 K CA -0.402 55.732 56.287 -0.256 0.000 0.808 68 K CB 1.685 34.106 32.500 -0.132 0.000 1.189 68 K HN 0.297 nan 8.250 nan 0.000 0.428 69 F N 0.878 120.832 119.950 0.005 0.000 2.182 69 F HA 0.180 4.702 4.527 -0.008 0.000 0.254 69 F C -0.182 175.619 175.800 0.003 0.000 0.972 69 F CA -0.208 57.794 58.000 0.003 0.000 1.182 69 F CB 0.273 39.275 39.000 0.003 0.000 1.382 69 F HN 0.610 nan 8.300 nan 0.000 0.718 70 E N 0.000 120.321 120.200 0.202 0.000 2.725 70 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 70 E CA 0.000 56.467 56.400 0.112 0.000 0.976 70 E CB 0.000 29.740 29.700 0.066 0.000 0.812 70 E HN 0.000 nan 8.360 nan 0.000 0.440