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_C 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 0.000 176.874 176.870 0.006 0.000 1.165 5 L CA 0.000 54.843 54.840 0.006 0.000 0.813 5 L CB 0.000 42.060 42.059 0.002 0.000 0.961 6 D N 0.684 121.088 120.400 0.007 0.000 2.137 6 D HA -0.015 4.625 4.640 -0.001 0.000 0.202 6 D C -0.643 175.667 176.300 0.017 0.000 0.970 6 D CA 1.392 55.398 54.000 0.009 0.000 0.837 6 D CB -0.143 40.661 40.800 0.007 0.000 0.981 6 D HN 0.287 nan 8.370 nan 0.000 0.475 7 P HA -0.129 nan 4.420 nan 0.000 0.216 7 P C 1.737 179.054 177.300 0.028 0.000 1.150 7 P CA 0.679 63.791 63.100 0.021 0.000 0.837 7 P CB -0.014 31.695 31.700 0.016 0.000 0.786 8 V N 0.619 120.548 119.914 0.025 0.000 2.527 8 V HA -0.275 3.845 4.120 -0.001 0.000 0.255 8 V C 2.752 178.875 176.094 0.048 0.000 1.081 8 V CA 1.878 64.196 62.300 0.030 0.000 1.092 8 V CB -1.164 30.672 31.823 0.021 0.000 0.673 8 V HN 0.237 nan 8.190 nan 0.000 0.470 9 Q N -0.531 119.300 119.800 0.052 0.000 2.119 9 Q HA -0.203 4.136 4.340 -0.001 0.000 0.201 9 Q C 1.978 178.068 176.000 0.150 0.000 0.972 9 Q CA 1.121 56.972 55.803 0.081 0.000 0.847 9 Q CB -0.224 28.548 28.738 0.056 0.000 0.903 9 Q HN 0.554 nan 8.270 nan 0.000 0.433 10 K N 0.626 121.089 120.400 0.106 0.000 2.616 10 K HA -0.010 4.309 4.320 -0.001 0.000 0.192 10 K C 1.495 178.138 176.600 0.072 0.000 1.031 10 K CA 0.229 56.575 56.287 0.098 0.000 1.004 10 K CB 0.108 32.641 32.500 0.055 0.000 0.810 10 K HN 0.204 nan 8.250 nan 0.000 0.497 11 L N -0.674 120.605 121.223 0.094 0.000 2.253 11 L HA -0.016 4.324 4.340 -0.001 0.000 0.205 11 L C 2.028 178.944 176.870 0.077 0.000 1.078 11 L CA 0.243 55.122 54.840 0.064 0.000 0.805 11 L CB -0.394 41.702 42.059 0.062 0.000 0.963 11 L HN 0.172 nan 8.230 nan 0.000 0.459 12 F N 1.202 121.151 119.950 -0.002 0.000 2.085 12 F HA -0.294 4.233 4.527 -0.001 0.000 0.299 12 F C 2.114 177.912 175.800 -0.004 0.000 1.096 12 F CA 1.974 59.970 58.000 -0.007 0.000 1.227 12 F CB -0.905 38.087 39.000 -0.013 0.000 0.983 12 F HN -0.209 nan 8.300 nan 0.000 0.482 13 V N 1.564 121.174 119.914 -0.506 0.000 2.252 13 V HA -0.384 3.736 4.120 -0.001 0.000 0.249 13 V C 2.240 178.160 176.094 -0.291 0.000 1.056 13 V CA 2.450 64.427 62.300 -0.538 0.000 1.022 13 V CB -0.978 30.704 31.823 -0.235 0.000 0.641 13 V HN 0.389 nan 8.190 nan 0.000 0.445 14 D N -0.360 119.955 120.400 -0.142 0.000 2.144 14 D HA -0.131 4.509 4.640 -0.001 0.000 0.199 14 D C 2.173 178.439 176.300 -0.057 0.000 0.984 14 D CA 0.909 54.865 54.000 -0.073 0.000 0.834 14 D CB -0.330 40.452 40.800 -0.030 0.000 0.955 14 D HN 0.393 nan 8.370 nan 0.000 0.465 15 K N 0.728 121.094 120.400 -0.057 0.000 2.002 15 K HA -0.058 4.261 4.320 -0.001 0.000 0.209 15 K C 2.436 179.025 176.600 -0.017 0.000 1.048 15 K CA 0.565 56.842 56.287 -0.018 0.000 0.930 15 K CB -0.545 31.960 32.500 0.008 0.000 0.714 15 K HN 0.297 nan 8.250 nan 0.000 0.438 16 I N 1.237 121.737 120.570 -0.116 0.000 2.151 16 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 16 I C 2.566 178.710 176.117 0.045 0.000 1.080 16 I CA 1.383 62.637 61.300 -0.076 0.000 1.339 16 I CB -0.515 37.349 38.000 -0.227 0.000 1.039 16 I HN 0.102 nan 8.210 nan 0.000 0.409 17 R N 0.817 121.299 120.500 -0.030 0.000 2.103 17 R HA -0.176 4.164 4.340 -0.001 0.000 0.242 17 R C 2.180 178.495 176.300 0.024 0.000 1.142 17 R CA 1.434 57.530 56.100 -0.006 0.000 0.960 17 R CB -0.502 29.777 30.300 -0.034 0.000 0.858 17 R HN 0.461 nan 8.270 nan 0.000 0.439 18 E N 0.129 120.348 120.200 0.032 0.000 2.152 18 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 18 E C 1.716 178.348 176.600 0.054 0.000 0.983 18 E CA 0.758 57.176 56.400 0.030 0.000 0.818 18 E CB -0.457 29.258 29.700 0.025 0.000 0.758 18 E HN 0.439 nan 8.360 nan 0.000 0.467 19 Y N 2.323 122.608 120.300 -0.025 0.000 2.081 19 Y HA -0.282 4.267 4.550 -0.001 0.000 0.280 19 Y C 2.346 178.236 175.900 -0.017 0.000 1.163 19 Y CA 2.149 60.240 58.100 -0.015 0.000 1.135 19 Y CB -0.166 38.286 38.460 -0.013 0.000 0.970 19 Y HN -0.110 nan 8.280 nan 0.000 0.498 20 R N -0.567 119.945 120.500 0.020 0.000 2.094 20 R HA -0.201 4.138 4.340 -0.001 0.000 0.239 20 R C 2.617 178.834 176.300 -0.138 0.000 1.137 20 R CA 2.163 58.220 56.100 -0.072 0.000 0.943 20 R CB -0.992 29.336 30.300 0.047 0.000 0.850 20 R HN 0.442 nan 8.270 nan 0.000 0.433 21 T N 0.564 115.068 114.554 -0.084 0.000 2.746 21 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 21 T C 1.796 176.433 174.700 -0.104 0.000 1.039 21 T CA 1.814 63.868 62.100 -0.076 0.000 1.142 21 T CB -0.072 68.770 68.868 -0.044 0.000 0.866 21 T HN 0.152 nan 8.240 nan 0.000 0.444 22 K N 1.382 121.705 120.400 -0.128 0.000 1.991 22 K HA -0.169 4.150 4.320 -0.001 0.000 0.212 22 K C 2.395 178.883 176.600 -0.186 0.000 1.049 22 K CA 2.232 58.436 56.287 -0.138 0.000 0.932 22 K CB -0.504 31.918 32.500 -0.130 0.000 0.717 22 K HN 0.568 nan 8.250 nan 0.000 0.441 23 R N 0.441 120.749 120.500 -0.321 0.000 2.127 23 R HA -0.125 4.214 4.340 -0.001 0.000 0.238 23 R C 1.885 178.072 176.300 -0.188 0.000 1.134 23 R CA 1.813 57.717 56.100 -0.327 0.000 0.975 23 R CB -0.723 29.219 30.300 -0.598 0.000 0.865 23 R HN 0.367 nan 8.270 nan 0.000 0.447 24 Q N 0.952 120.657 119.800 -0.158 0.000 2.547 24 Q HA 0.039 4.378 4.340 -0.001 0.000 0.217 24 Q C -0.520 175.434 176.000 -0.077 0.000 0.978 24 Q CA 0.624 56.370 55.803 -0.095 0.000 0.962 24 Q CB 0.376 29.069 28.738 -0.075 0.000 0.990 24 Q HN 0.323 nan 8.270 nan 0.000 0.538 25 T N 0.028 114.530 114.554 -0.087 0.000 2.786 25 T HA 0.365 4.714 4.350 -0.001 0.000 0.283 25 T C -0.413 174.248 174.700 -0.066 0.000 0.992 25 T CA -0.555 61.503 62.100 -0.069 0.000 0.954 25 T CB 1.670 70.498 68.868 -0.067 0.000 0.934 25 T HN -0.208 nan 8.240 nan 0.000 0.440 26 S N 2.352 118.019 115.700 -0.054 0.000 2.622 26 S HA 0.661 5.130 4.470 -0.001 0.000 0.283 26 S C 0.467 175.039 174.600 -0.047 0.000 1.197 26 S CA -0.835 57.335 58.200 -0.050 0.000 1.146 26 S CB 0.885 64.060 63.200 -0.041 0.000 1.007 26 S HN 1.038 nan 8.310 nan 0.000 0.478 27 G N 1.450 110.217 108.800 -0.055 0.000 4.357 27 G HA2 0.518 4.477 3.960 -0.001 0.000 0.234 27 G HA3 0.518 4.477 3.960 -0.001 0.000 0.234 27 G C 0.293 175.152 174.900 -0.069 0.000 3.600 27 G CA 0.313 45.381 45.100 -0.053 0.000 0.615 27 G HN 1.140 nan 8.290 nan 0.000 0.209 28 G N 1.145 109.898 108.800 -0.079 0.000 2.512 28 G HA2 0.071 4.030 3.960 -0.001 0.000 0.240 28 G HA3 0.071 4.030 3.960 -0.001 0.000 0.240 28 G C -2.364 172.449 174.900 -0.146 0.000 1.246 28 G CA 0.011 45.043 45.100 -0.113 0.000 0.919 28 G HN 1.005 nan 8.290 nan 0.000 0.577 29 P HA 0.530 nan 4.420 nan 0.000 0.297 29 P C 0.177 177.374 177.300 -0.172 0.000 1.319 29 P CA -0.087 62.859 63.100 -0.257 0.000 0.810 29 P CB 1.302 32.662 31.700 -0.568 0.000 0.947 30 V N 0.106 119.956 119.914 -0.107 0.000 2.540 30 V HA 0.157 4.276 4.120 -0.001 0.000 0.297 30 V C -0.048 176.020 176.094 -0.044 0.000 1.024 30 V CA -0.040 62.219 62.300 -0.069 0.000 1.105 30 V CB -0.856 30.932 31.823 -0.059 0.000 0.938 30 V HN 0.690 nan 8.190 nan 0.000 0.482 31 D N 2.821 123.199 120.400 -0.036 0.000 2.848 31 D HA -0.208 4.432 4.640 -0.001 0.000 0.245 31 D C 1.161 177.459 176.300 -0.005 0.000 1.122 31 D CA 1.014 55.004 54.000 -0.016 0.000 0.769 31 D CB -1.069 39.729 40.800 -0.003 0.000 1.025 31 D HN 1.418 nan 8.370 nan 0.000 0.423 32 A N 0.777 123.582 122.820 -0.026 0.000 2.654 32 A HA 0.099 4.418 4.320 -0.001 0.000 0.228 32 A C 1.579 179.193 177.584 0.050 0.000 1.418 32 A CA 2.829 54.857 52.037 -0.016 0.000 1.034 32 A CB -0.990 17.996 19.000 -0.023 0.000 0.682 32 A HN 1.918 nan 8.150 nan 0.000 0.524 33 G N -3.111 105.714 108.800 0.042 0.000 3.399 33 G HA2 0.089 4.048 3.960 -0.001 0.000 0.685 33 G HA3 0.089 4.048 3.960 -0.001 0.000 0.685 33 G C -1.257 173.687 174.900 0.074 0.000 0.952 33 G CA -0.020 45.114 45.100 0.056 0.000 0.793 33 G HN 0.440 nan 8.290 nan 0.000 0.492 34 P HA -0.091 nan 4.420 nan 0.000 0.219 34 P C 1.612 178.949 177.300 0.063 0.000 1.144 34 P CA 1.690 64.819 63.100 0.048 0.000 0.806 34 P CB 0.172 31.888 31.700 0.027 0.000 0.771 35 E N -1.727 118.508 120.200 0.059 0.000 2.118 35 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 35 E C 1.865 178.496 176.600 0.051 0.000 0.992 35 E CA 1.058 57.480 56.400 0.038 0.000 0.804 35 E CB -1.229 28.481 29.700 0.017 0.000 0.741 35 E HN 0.365 nan 8.360 nan 0.000 0.458 36 Y N 1.249 121.550 120.300 0.001 0.000 2.040 36 Y HA -0.390 4.159 4.550 -0.001 0.000 0.275 36 Y C 2.628 178.530 175.900 0.003 0.000 1.171 36 Y CA 2.138 60.240 58.100 0.003 0.000 1.123 36 Y CB -0.087 38.373 38.460 0.001 0.000 0.963 36 Y HN 0.039 nan 8.280 nan 0.000 0.493 37 Q N 0.513 120.461 119.800 0.246 0.000 2.061 37 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 37 Q C 2.094 178.138 176.000 0.074 0.000 0.984 37 Q CA 2.370 58.264 55.803 0.151 0.000 0.846 37 Q CB -0.411 28.381 28.738 0.091 0.000 0.902 37 Q HN 0.628 nan 8.270 nan 0.000 0.421 38 Q N -0.078 119.748 119.800 0.043 0.000 2.045 38 Q HA -0.211 4.129 4.340 -0.001 0.000 0.206 38 Q C 1.762 177.759 176.000 -0.005 0.000 0.991 38 Q CA 1.673 57.482 55.803 0.010 0.000 0.851 38 Q CB -0.282 28.457 28.738 0.001 0.000 0.911 38 Q HN 0.474 nan 8.270 nan 0.000 0.418 39 D N 0.655 121.032 120.400 -0.038 0.000 2.104 39 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 39 D C 1.794 178.066 176.300 -0.047 0.000 0.994 39 D CA 0.690 54.647 54.000 -0.071 0.000 0.830 39 D CB -0.422 40.278 40.800 -0.168 0.000 0.959 39 D HN 0.056 nan 8.370 nan 0.000 0.452 40 L N 1.352 122.554 121.223 -0.035 0.000 1.956 40 L HA -0.225 4.115 4.340 -0.001 0.000 0.216 40 L C 1.459 178.357 176.870 0.046 0.000 1.073 40 L CA 2.009 56.866 54.840 0.028 0.000 0.762 40 L CB -0.773 41.361 42.059 0.125 0.000 0.889 40 L HN -0.104 nan 8.230 nan 0.000 0.433 41 D N -0.636 119.794 120.400 0.050 0.000 2.149 41 D HA -0.229 4.410 4.640 -0.001 0.000 0.194 41 D C 2.287 178.635 176.300 0.081 0.000 1.001 41 D CA 1.543 55.575 54.000 0.053 0.000 0.849 41 D CB -0.240 40.574 40.800 0.023 0.000 0.939 41 D HN 0.417 nan 8.370 nan 0.000 0.449 42 R N 0.406 120.942 120.500 0.060 0.000 2.083 42 R HA -0.123 4.216 4.340 -0.001 0.000 0.237 42 R C 2.284 178.666 176.300 0.137 0.000 1.137 42 R CA 1.158 57.318 56.100 0.100 0.000 0.951 42 R CB -0.285 30.047 30.300 0.053 0.000 0.851 42 R HN 0.275 nan 8.270 nan 0.000 0.434 43 E N 0.358 120.604 120.200 0.076 0.000 2.152 43 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 43 E C 1.734 178.380 176.600 0.076 0.000 0.983 43 E CA 0.365 56.803 56.400 0.063 0.000 0.818 43 E CB 0.074 29.790 29.700 0.026 0.000 0.758 43 E HN 0.035 nan 8.360 nan 0.000 0.467 44 L N -0.177 121.101 121.223 0.091 0.000 2.191 44 L HA -0.117 4.223 4.340 -0.001 0.000 0.212 44 L C 1.729 178.688 176.870 0.148 0.000 1.103 44 L CA 1.316 56.211 54.840 0.092 0.000 0.769 44 L CB -0.298 41.812 42.059 0.087 0.000 0.908 44 L HN 0.181 nan 8.230 nan 0.000 0.438 45 F N 0.430 120.387 119.950 0.011 0.000 2.270 45 F HA -0.106 4.421 4.527 -0.001 0.000 0.295 45 F C 2.356 178.170 175.800 0.023 0.000 1.087 45 F CA 1.419 59.428 58.000 0.014 0.000 1.365 45 F CB -0.236 38.769 39.000 0.008 0.000 1.056 45 F HN 0.158 nan 8.300 nan 0.000 0.506 46 K N 0.362 120.743 120.400 -0.031 0.000 2.097 46 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 46 K C 1.839 178.380 176.600 -0.098 0.000 1.049 46 K CA 2.184 58.397 56.287 -0.124 0.000 0.933 46 K CB -0.870 31.619 32.500 -0.018 0.000 0.717 46 K HN 0.395 nan 8.250 nan 0.000 0.442 47 L N 1.240 122.455 121.223 -0.012 0.000 2.093 47 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 47 L C 2.821 179.734 176.870 0.072 0.000 1.085 47 L CA 1.403 56.289 54.840 0.077 0.000 0.755 47 L CB -0.381 41.702 42.059 0.040 0.000 0.904 47 L HN 0.294 nan 8.230 nan 0.000 0.435 48 K N -0.442 119.936 120.400 -0.036 0.000 2.074 48 K HA -0.249 4.071 4.320 -0.001 0.000 0.209 48 K C 2.212 178.740 176.600 -0.120 0.000 1.048 48 K CA 1.383 57.633 56.287 -0.061 0.000 0.926 48 K CB 0.095 32.547 32.500 -0.079 0.000 0.713 48 K HN 0.209 nan 8.250 nan 0.000 0.444 49 Q N 0.219 119.869 119.800 -0.251 0.000 2.050 49 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 49 Q C 2.143 178.067 176.000 -0.125 0.000 0.980 49 Q CA 1.533 57.194 55.803 -0.237 0.000 0.840 49 Q CB -0.300 28.257 28.738 -0.303 0.000 0.898 49 Q HN 0.453 nan 8.270 nan 0.000 0.424 50 M N -1.143 118.412 119.600 -0.075 0.000 2.117 50 M HA -0.162 4.317 4.480 -0.001 0.000 0.262 50 M C 1.294 177.478 176.300 -0.194 0.000 1.065 50 M CA 1.578 56.809 55.300 -0.116 0.000 1.114 50 M CB -0.112 32.462 32.600 -0.044 0.000 1.361 50 M HN 0.182 nan 8.290 nan 0.000 0.408 51 Y N -0.639 119.618 120.300 -0.072 0.000 2.442 51 Y HA 0.344 4.894 4.550 -0.001 0.000 0.250 51 Y C 1.092 176.956 175.900 -0.061 0.000 1.113 51 Y CA 0.433 58.499 58.100 -0.056 0.000 1.273 51 Y CB 0.619 39.052 38.460 -0.045 0.000 1.138 51 Y HN 0.333 nan 8.280 nan 0.000 0.522 52 G N 0.372 109.202 108.800 0.050 0.000 2.515 52 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.686 52 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.686 52 G C -0.292 174.607 174.900 -0.001 0.000 1.274 52 G CA -0.929 44.171 45.100 -0.001 0.000 0.874 52 G HN 0.097 nan 8.290 nan 0.000 0.631 53 K N 0.254 120.644 120.400 -0.017 0.000 2.504 53 K HA 0.456 4.776 4.320 -0.001 0.000 0.199 53 K C 1.212 177.805 176.600 -0.013 0.000 1.028 53 K CA 0.588 56.871 56.287 -0.008 0.000 1.164 53 K CB 0.453 32.950 32.500 -0.006 0.000 0.877 53 K HN 0.834 nan 8.250 nan 0.000 0.508 54 A N 1.403 124.209 122.820 -0.024 0.000 2.252 54 A HA 0.119 4.438 4.320 -0.001 0.000 0.305 54 A C -0.458 177.112 177.584 -0.024 0.000 1.097 54 A CA -0.569 51.444 52.037 -0.039 0.000 0.849 54 A CB 0.476 19.433 19.000 -0.072 0.000 1.142 54 A HN 0.186 nan 8.150 nan 0.000 0.499 55 D N 1.539 121.922 120.400 -0.028 0.000 2.383 55 D HA 0.134 4.773 4.640 -0.001 0.000 0.245 55 D C 1.006 177.295 176.300 -0.018 0.000 1.263 55 D CA -0.174 53.817 54.000 -0.015 0.000 0.936 55 D CB 0.064 40.858 40.800 -0.011 0.000 1.053 55 D HN 0.314 nan 8.370 nan 0.000 0.507 56 M N 2.367 121.958 119.600 -0.016 0.000 2.629 56 M HA -0.090 4.389 4.480 -0.001 0.000 0.257 56 M C 0.782 177.079 176.300 -0.005 0.000 1.071 56 M CA 0.432 55.721 55.300 -0.020 0.000 1.077 56 M CB -0.533 32.045 32.600 -0.037 0.000 1.423 56 M HN 0.324 nan 8.290 nan 0.000 0.508 57 N N 0.492 119.194 118.700 0.003 0.000 2.467 57 N HA 0.014 4.753 4.740 -0.001 0.000 0.184 57 N C 0.081 175.615 175.510 0.039 0.000 1.106 57 N CA 0.437 53.498 53.050 0.018 0.000 0.892 57 N CB 0.372 38.867 38.487 0.014 0.000 0.969 57 N HN 0.220 nan 8.380 nan 0.000 0.454 58 T N 0.007 114.584 114.554 0.038 0.000 2.912 58 T HA 0.301 4.651 4.350 -0.001 0.000 0.288 58 T C -0.599 174.164 174.700 0.105 0.000 1.030 58 T CA -0.594 61.547 62.100 0.068 0.000 1.020 58 T CB 1.425 70.313 68.868 0.034 0.000 1.056 58 T HN -0.119 nan 8.240 nan 0.000 0.480 59 F N 4.473 124.422 119.950 -0.001 0.000 2.459 59 F HA 0.410 4.936 4.527 -0.001 0.000 0.346 59 F C -1.766 174.019 175.800 -0.026 0.000 1.128 59 F CA -1.694 56.314 58.000 0.014 0.000 1.268 59 F CB 0.567 39.591 39.000 0.041 0.000 1.161 59 F HN 0.296 nan 8.300 nan 0.000 0.583 60 P HA 0.205 nan 4.420 nan 0.000 0.284 60 P C -1.421 175.596 177.300 -0.473 0.000 1.253 60 P CA -0.639 62.135 63.100 -0.543 0.000 0.800 60 P CB 0.483 31.697 31.700 -0.810 0.000 0.961 61 N N 1.786 120.236 118.700 -0.417 0.000 2.416 61 N HA 0.165 4.904 4.740 -0.001 0.000 0.246 61 N C -0.958 174.107 175.510 -0.741 0.000 1.260 61 N CA 0.305 53.150 53.050 -0.342 0.000 0.897 61 N CB -0.289 38.049 38.487 -0.248 0.000 1.110 61 N HN 0.270 nan 8.380 nan 0.000 0.439 62 F N -1.065 118.748 119.950 -0.228 0.000 2.585 62 F HA 0.319 4.846 4.527 -0.001 0.000 0.319 62 F C -0.387 175.101 175.800 -0.520 0.000 1.165 62 F CA -0.680 57.024 58.000 -0.495 0.000 0.949 62 F CB 2.136 40.687 39.000 -0.747 0.000 1.218 62 F HN 0.242 nan 8.300 nan 0.000 0.453 63 T N 4.105 118.471 114.554 -0.313 0.000 2.786 63 T HA 0.523 4.873 4.350 -0.001 0.000 0.283 63 T C -0.607 173.962 174.700 -0.218 0.000 0.992 63 T CA -0.440 61.545 62.100 -0.191 0.000 0.954 63 T CB 0.400 69.226 68.868 -0.070 0.000 0.934 63 T HN 0.157 nan 8.240 nan 0.000 0.440 64 F N 1.556 121.559 119.950 0.088 0.000 2.379 64 F HA 0.431 4.958 4.527 -0.000 0.000 0.332 64 F C 1.084 176.908 175.800 0.040 0.000 1.096 64 F CA -1.115 56.925 58.000 0.066 0.000 1.105 64 F CB 0.740 39.766 39.000 0.043 0.000 1.189 64 F HN 0.398 nan 8.300 nan 0.000 0.515 65 E N 1.881 122.218 120.200 0.229 0.000 2.384 65 E HA -0.022 4.328 4.350 -0.001 0.000 0.266 65 E C -0.507 176.163 176.600 0.116 0.000 1.012 65 E CA -0.100 56.377 56.400 0.129 0.000 0.901 65 E CB 0.259 30.013 29.700 0.090 0.000 0.967 65 E HN 0.356 nan 8.360 nan 0.000 0.435 66 D N 4.724 125.176 120.400 0.087 0.000 2.443 66 D HA 0.003 4.642 4.640 -0.001 0.000 0.234 66 D C -1.852 174.463 176.300 0.024 0.000 1.172 66 D CA -0.511 53.530 54.000 0.068 0.000 0.878 66 D CB 0.227 41.075 40.800 0.080 0.000 1.204 66 D HN 0.398 nan 8.370 nan 0.000 0.453 67 P HA 0.119 nan 4.420 nan 0.000 0.271 67 P C -0.864 176.315 177.300 -0.202 0.000 1.244 67 P CA -0.028 62.977 63.100 -0.159 0.000 0.793 67 P CB 0.686 32.234 31.700 -0.253 0.000 0.984 68 K N 0.384 120.554 120.400 -0.384 0.000 2.427 68 K HA 0.590 4.909 4.320 -0.001 0.000 0.252 68 K C -1.046 175.285 176.600 -0.448 0.000 0.931 68 K CA -0.346 55.796 56.287 -0.242 0.000 0.793 68 K CB 1.533 33.980 32.500 -0.090 0.000 1.211 68 K HN 0.256 nan 8.250 nan 0.000 0.426 69 F N 1.099 121.052 119.950 0.006 0.000 2.507 69 F HA 0.431 4.958 4.527 -0.001 0.000 0.325 69 F C 0.364 176.167 175.800 0.004 0.000 1.116 69 F CA -0.718 57.284 58.000 0.004 0.000 0.930 69 F CB 1.939 40.941 39.000 0.004 0.000 1.146 69 F HN 0.424 nan 8.300 nan 0.000 0.447 70 E N 0.000 120.297 120.200 0.162 0.000 2.725 70 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 70 E CA 0.000 56.459 56.400 0.098 0.000 0.976 70 E CB 0.000 29.731 29.700 0.051 0.000 0.812 70 E HN 0.000 nan 8.360 nan 0.000 0.440