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 3cro_1_R DATA FIRST_RESID -1 DATA SEQUENCE MQTLSERLKK RRIALKMTQT ELATKAGVKQ QSIQLIEAGV TKRPRFLFEI DATA SEQUENCE AMALNCDPVW LQYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 -1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 -1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 0 Q N 0.689 120.479 119.800 -0.016 0.000 1.038 0 Q HA -0.084 4.256 4.340 0.000 0.000 0.247 0 Q C -0.154 175.809 176.000 -0.060 0.000 1.060 0 Q CA 1.771 57.557 55.803 -0.028 0.000 0.856 0 Q CB -2.006 26.719 28.738 -0.022 0.000 3.420 0 Q HN 1.069 nan 8.270 nan 0.000 0.350 1 T N 0.383 114.903 114.554 -0.057 0.000 2.779 1 T HA 0.063 4.413 4.350 0.000 0.000 0.348 1 T C 1.422 176.051 174.700 -0.118 0.000 1.090 1 T CA 0.738 62.792 62.100 -0.076 0.000 1.111 1 T CB 0.199 69.034 68.868 -0.055 0.000 1.026 1 T HN 0.492 nan 8.240 nan 0.000 0.547 2 L N 1.857 122.993 121.223 -0.146 0.000 2.083 2 L HA -0.012 4.328 4.340 0.000 0.000 0.209 2 L C 2.851 179.636 176.870 -0.141 0.000 1.083 2 L CA 2.364 57.089 54.840 -0.192 0.000 0.752 2 L CB -1.633 40.313 42.059 -0.189 0.000 0.899 2 L HN 1.053 nan 8.230 nan 0.000 0.433 3 S N -1.035 114.608 115.700 -0.095 0.000 2.354 3 S HA -0.265 4.205 4.470 0.000 0.000 0.219 3 S C 2.028 176.597 174.600 -0.051 0.000 1.035 3 S CA 1.432 59.595 58.200 -0.063 0.000 1.037 3 S CB -0.723 62.450 63.200 -0.045 0.000 0.956 3 S HN 0.570 nan 8.310 nan 0.000 0.428 4 E N 1.153 121.325 120.200 -0.046 0.000 2.086 4 E HA -0.249 4.101 4.350 0.000 0.000 0.200 4 E C 2.410 178.998 176.600 -0.020 0.000 1.012 4 E CA 1.401 57.786 56.400 -0.026 0.000 0.812 4 E CB -0.368 29.320 29.700 -0.020 0.000 0.743 4 E HN 0.599 nan 8.360 nan 0.000 0.453 5 R N -0.166 120.294 120.500 -0.066 0.000 2.092 5 R HA -0.141 4.199 4.340 0.000 0.000 0.231 5 R C 2.550 178.837 176.300 -0.021 0.000 1.119 5 R CA 0.921 56.976 56.100 -0.076 0.000 0.970 5 R CB -0.178 29.931 30.300 -0.317 0.000 0.864 5 R HN 0.132 nan 8.270 nan 0.000 0.440 6 L N 1.185 122.377 121.223 -0.052 0.000 2.072 6 L HA -0.108 4.232 4.340 0.000 0.000 0.205 6 L C 1.599 178.483 176.870 0.023 0.000 1.079 6 L CA 1.751 56.584 54.840 -0.013 0.000 0.752 6 L CB -0.281 41.756 42.059 -0.038 0.000 0.906 6 L HN 0.024 nan 8.230 nan 0.000 0.436 7 K N -0.477 119.931 120.400 0.013 0.000 1.969 7 K HA -0.164 4.156 4.320 0.000 0.000 0.220 7 K C 1.858 178.482 176.600 0.040 0.000 1.040 7 K CA 1.275 57.575 56.287 0.021 0.000 0.981 7 K CB -0.484 32.024 32.500 0.013 0.000 0.746 7 K HN 0.062 nan 8.250 nan 0.000 0.444 8 K N 0.636 121.063 120.400 0.045 0.000 2.163 8 K HA -0.326 3.994 4.320 0.000 0.000 0.222 8 K C 2.153 178.795 176.600 0.070 0.000 0.990 8 K CA 2.246 58.569 56.287 0.059 0.000 0.959 8 K CB -0.736 31.811 32.500 0.079 0.000 0.882 8 K HN 0.280 nan 8.250 nan 0.000 0.472 9 R N 1.077 121.641 120.500 0.106 0.000 2.148 9 R HA -0.069 4.271 4.340 0.000 0.000 0.227 9 R C 2.496 178.839 176.300 0.071 0.000 1.103 9 R CA 1.065 57.231 56.100 0.109 0.000 0.983 9 R CB -0.051 30.369 30.300 0.199 0.000 0.874 9 R HN 0.179 nan 8.270 nan 0.000 0.451 10 R N 0.766 121.301 120.500 0.059 0.000 2.096 10 R HA -0.150 4.190 4.340 0.000 0.000 0.229 10 R C 2.186 178.504 176.300 0.030 0.000 1.134 10 R CA 2.197 58.321 56.100 0.041 0.000 0.917 10 R CB -0.509 29.809 30.300 0.030 0.000 0.832 10 R HN 0.276 nan 8.270 nan 0.000 0.430 11 I N 0.722 121.308 120.570 0.027 0.000 2.118 11 I HA -0.306 3.864 4.170 0.000 0.000 0.241 11 I C 2.517 178.646 176.117 0.019 0.000 1.070 11 I CA 1.684 62.996 61.300 0.020 0.000 1.327 11 I CB -0.651 37.362 38.000 0.022 0.000 1.034 11 I HN 0.345 nan 8.210 nan 0.000 0.405 12 A N 0.148 122.982 122.820 0.024 0.000 2.067 12 A HA -0.105 4.215 4.320 0.000 0.000 0.219 12 A C 2.215 179.807 177.584 0.014 0.000 1.158 12 A CA 1.219 53.268 52.037 0.019 0.000 0.661 12 A CB -0.497 18.517 19.000 0.024 0.000 0.801 12 A HN 0.427 nan 8.150 nan 0.000 0.452 13 L N -1.512 119.722 121.223 0.019 0.000 2.477 13 L HA 0.069 4.409 4.340 0.000 0.000 0.220 13 L C -0.009 176.868 176.870 0.012 0.000 1.106 13 L CA 0.455 55.304 54.840 0.014 0.000 0.851 13 L CB 0.026 42.098 42.059 0.022 0.000 0.994 13 L HN 0.498 nan 8.230 nan 0.000 0.462 14 K N -0.146 120.262 120.400 0.013 0.000 4.854 14 K HA -0.182 4.138 4.320 0.000 0.000 0.338 14 K C -0.678 175.928 176.600 0.010 0.000 1.013 14 K CA 0.887 57.180 56.287 0.011 0.000 1.072 14 K CB -2.212 30.293 32.500 0.008 0.000 1.642 14 K HN 0.206 nan 8.250 nan 0.000 0.426 15 M N -0.613 118.994 119.600 0.012 0.000 2.779 15 M HA 0.569 5.049 4.480 0.000 0.000 0.277 15 M C -0.270 176.036 176.300 0.010 0.000 1.284 15 M CA -1.077 54.230 55.300 0.011 0.000 0.801 15 M CB 2.345 34.953 32.600 0.014 0.000 1.712 15 M HN 0.273 nan 8.290 nan 0.000 0.453 16 T N -1.140 113.418 114.554 0.008 0.000 2.916 16 T HA 0.367 4.717 4.350 0.000 0.000 0.292 16 T C 0.420 175.123 174.700 0.005 0.000 1.064 16 T CA -0.359 61.745 62.100 0.006 0.000 1.011 16 T CB 1.937 70.807 68.868 0.003 0.000 1.152 16 T HN 0.767 nan 8.240 nan 0.000 0.510 17 Q N 0.754 120.556 119.800 0.003 0.000 1.906 17 Q HA -0.151 4.189 4.340 0.000 0.000 0.221 17 Q C 2.121 178.121 176.000 -0.001 0.000 1.021 17 Q CA 2.741 58.545 55.803 0.001 0.000 0.880 17 Q CB -1.065 27.672 28.738 -0.001 0.000 0.966 17 Q HN 0.879 nan 8.270 nan 0.000 0.418 18 T N 0.934 115.486 114.554 -0.004 0.000 2.836 18 T HA -0.218 4.132 4.350 0.000 0.000 0.268 18 T C 1.434 176.132 174.700 -0.004 0.000 1.080 18 T CA 1.605 63.701 62.100 -0.006 0.000 1.128 18 T CB -0.197 68.667 68.868 -0.007 0.000 0.839 18 T HN 0.308 nan 8.240 nan 0.000 0.507 19 E N -0.379 119.821 120.200 -0.000 0.000 2.140 19 E HA 0.045 4.395 4.350 0.000 0.000 0.191 19 E C 1.968 178.571 176.600 0.004 0.000 0.973 19 E CA 0.149 56.550 56.400 0.002 0.000 0.829 19 E CB -0.060 29.643 29.700 0.004 0.000 0.781 19 E HN 0.241 nan 8.360 nan 0.000 0.466 20 L N 1.485 122.712 121.223 0.007 0.000 1.937 20 L HA -0.100 4.240 4.340 0.000 0.000 0.213 20 L C 2.285 179.160 176.870 0.007 0.000 1.077 20 L CA 2.365 57.212 54.840 0.012 0.000 0.758 20 L CB -1.190 40.878 42.059 0.015 0.000 0.888 20 L HN 0.047 nan 8.230 nan 0.000 0.433 21 A N -1.688 121.132 122.820 0.000 0.000 2.023 21 A HA -0.334 3.986 4.320 0.000 0.000 0.223 21 A C 2.221 179.792 177.584 -0.022 0.000 1.180 21 A CA 2.729 54.758 52.037 -0.013 0.000 0.659 21 A CB -1.437 17.552 19.000 -0.019 0.000 0.817 21 A HN 0.648 nan 8.150 nan 0.000 0.466 22 T N -1.578 112.967 114.554 -0.014 0.000 3.023 22 T HA -0.003 4.347 4.350 0.000 0.000 0.266 22 T C 1.906 176.600 174.700 -0.010 0.000 1.093 22 T CA 1.616 63.706 62.100 -0.017 0.000 1.129 22 T CB 0.005 68.865 68.868 -0.014 0.000 0.899 22 T HN 0.596 nan 8.240 nan 0.000 0.491 23 K N 1.806 122.206 120.400 0.000 0.000 2.168 23 K HA 0.374 4.694 4.320 0.000 0.000 0.201 23 K C 2.205 178.816 176.600 0.019 0.000 1.049 23 K CA 0.944 57.237 56.287 0.010 0.000 0.974 23 K CB -0.603 31.907 32.500 0.016 0.000 0.792 23 K HN 0.108 nan 8.250 nan 0.000 0.463 24 A N 0.387 123.220 122.820 0.022 0.000 2.019 24 A HA 0.135 4.455 4.320 0.000 0.000 0.219 24 A C 1.423 179.011 177.584 0.008 0.000 1.164 24 A CA 1.242 53.302 52.037 0.039 0.000 0.644 24 A CB -1.144 17.884 19.000 0.047 0.000 0.805 24 A HN 0.645 nan 8.150 nan 0.000 0.449 25 G N -1.040 107.747 108.800 -0.022 0.000 2.298 25 G HA2 -0.017 3.943 3.960 0.000 0.000 0.287 25 G HA3 -0.017 3.943 3.960 0.000 0.000 0.287 25 G C 0.312 175.138 174.900 -0.124 0.000 1.075 25 G CA 0.937 46.005 45.100 -0.053 0.000 0.960 25 G HN 1.817 nan 8.290 nan 0.000 0.502 26 V N -4.511 115.323 119.914 -0.134 0.000 3.624 26 V HA 0.950 5.070 4.120 0.000 0.000 0.297 26 V C -0.013 176.004 176.094 -0.129 0.000 1.319 26 V CA -1.338 60.832 62.300 -0.216 0.000 0.990 26 V CB 1.607 33.281 31.823 -0.248 0.000 1.247 26 V HN 0.118 nan 8.190 nan 0.000 0.476 27 K N 1.420 121.753 120.400 -0.110 0.000 2.185 27 K HA 0.325 4.645 4.320 0.000 0.000 0.269 27 K C 0.901 177.476 176.600 -0.041 0.000 0.987 27 K CA -0.450 55.797 56.287 -0.067 0.000 0.865 27 K CB 1.614 34.080 32.500 -0.057 0.000 1.090 27 K HN 0.838 nan 8.250 nan 0.000 0.450 28 Q N 2.504 122.286 119.800 -0.030 0.000 2.182 28 Q HA -0.325 4.015 4.340 0.000 0.000 0.213 28 Q C 0.846 176.838 176.000 -0.014 0.000 1.000 28 Q CA 2.245 58.037 55.803 -0.018 0.000 0.889 28 Q CB 0.243 28.972 28.738 -0.014 0.000 0.932 28 Q HN 0.574 nan 8.270 nan 0.000 0.415 29 Q N -0.029 119.761 119.800 -0.016 0.000 2.084 29 Q HA -0.103 4.238 4.340 0.000 0.000 0.202 29 Q C 2.276 178.271 176.000 -0.007 0.000 0.978 29 Q CA 2.152 57.948 55.803 -0.011 0.000 0.844 29 Q CB -0.069 28.662 28.738 -0.012 0.000 0.898 29 Q HN 0.449 nan 8.270 nan 0.000 0.426 30 S N 0.385 116.079 115.700 -0.011 0.000 2.370 30 S HA -0.173 4.297 4.470 0.000 0.000 0.226 30 S C 1.894 176.500 174.600 0.010 0.000 1.033 30 S CA 1.253 59.456 58.200 0.005 0.000 1.011 30 S CB -0.293 62.911 63.200 0.006 0.000 0.852 30 S HN 0.260 nan 8.310 nan 0.000 0.457 31 I N 1.380 121.952 120.570 0.003 0.000 2.439 31 I HA -0.126 4.044 4.170 0.000 0.000 0.251 31 I C 2.845 178.961 176.117 -0.002 0.000 1.139 31 I CA 0.890 62.191 61.300 0.003 0.000 1.438 31 I CB -0.253 37.748 38.000 0.002 0.000 1.085 31 I HN 0.236 nan 8.210 nan 0.000 0.427 32 Q N 1.115 120.914 119.800 -0.003 0.000 1.993 32 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 32 Q C 2.368 178.365 176.000 -0.005 0.000 0.984 32 Q CA 1.945 57.746 55.803 -0.004 0.000 0.837 32 Q CB -0.522 28.214 28.738 -0.004 0.000 0.902 32 Q HN 0.471 nan 8.270 nan 0.000 0.423 33 L N 0.351 121.572 121.223 -0.003 0.000 2.089 33 L HA -0.257 4.083 4.340 0.000 0.000 0.213 33 L C 2.565 179.429 176.870 -0.008 0.000 1.079 33 L CA 1.069 55.907 54.840 -0.004 0.000 0.758 33 L CB -0.418 41.642 42.059 0.002 0.000 0.891 33 L HN 0.244 nan 8.230 nan 0.000 0.433 34 I N -0.480 120.085 120.570 -0.009 0.000 2.110 34 I HA -0.273 3.897 4.170 0.000 0.000 0.236 34 I C 2.432 178.533 176.117 -0.027 0.000 1.068 34 I CA 1.392 62.679 61.300 -0.021 0.000 1.333 34 I CB -0.313 37.673 38.000 -0.024 0.000 1.054 34 I HN 0.190 nan 8.210 nan 0.000 0.402 35 E N 0.896 121.084 120.200 -0.021 0.000 2.171 35 E HA -0.245 4.105 4.350 0.000 0.000 0.197 35 E C 2.090 178.679 176.600 -0.018 0.000 0.997 35 E CA 1.233 57.621 56.400 -0.021 0.000 0.810 35 E CB -0.272 29.421 29.700 -0.012 0.000 0.738 35 E HN 0.537 nan 8.360 nan 0.000 0.467 36 A N 0.716 123.527 122.820 -0.015 0.000 2.216 36 A HA 0.117 4.437 4.320 0.000 0.000 0.214 36 A C 1.574 179.149 177.584 -0.015 0.000 1.160 36 A CA 0.828 52.857 52.037 -0.012 0.000 0.725 36 A CB -0.563 18.432 19.000 -0.009 0.000 0.784 36 A HN 0.316 nan 8.150 nan 0.000 0.472 37 G N -1.645 107.142 108.800 -0.022 0.000 2.368 37 G HA2 -0.115 3.845 3.960 0.000 0.000 0.290 37 G HA3 -0.115 3.845 3.960 0.000 0.000 0.290 37 G C 0.297 175.185 174.900 -0.021 0.000 1.098 37 G CA 0.247 45.331 45.100 -0.026 0.000 1.073 37 G HN 0.937 nan 8.290 nan 0.000 0.511 38 V N -1.066 118.836 119.914 -0.019 0.000 3.426 38 V HA 0.285 4.406 4.120 0.000 0.000 0.279 38 V C 1.113 177.199 176.094 -0.014 0.000 1.544 38 V CA 1.263 63.554 62.300 -0.014 0.000 1.017 38 V CB 1.264 33.082 31.823 -0.008 0.000 0.821 38 V HN 0.444 nan 8.190 nan 0.000 0.432 39 T N 1.103 115.645 114.554 -0.019 0.000 2.842 39 T HA 0.298 4.648 4.350 0.000 0.000 0.308 39 T C 0.721 175.398 174.700 -0.039 0.000 1.041 39 T CA -0.246 61.843 62.100 -0.019 0.000 0.964 39 T CB 1.440 70.305 68.868 -0.005 0.000 0.972 39 T HN 0.159 nan 8.240 nan 0.000 0.460 40 K N 2.187 122.563 120.400 -0.040 0.000 2.418 40 K HA 0.217 4.537 4.320 0.000 0.000 0.195 40 K C 0.975 177.526 176.600 -0.081 0.000 1.035 40 K CA 0.503 56.755 56.287 -0.058 0.000 1.003 40 K CB 0.418 32.893 32.500 -0.042 0.000 0.793 40 K HN 0.223 nan 8.250 nan 0.000 0.494 41 R N 0.869 121.328 120.500 -0.068 0.000 2.857 41 R HA 0.120 4.460 4.340 0.000 0.000 0.216 41 R C -2.720 173.542 176.300 -0.064 0.000 1.555 41 R CA -1.097 54.952 56.100 -0.085 0.000 1.408 41 R CB 0.725 30.989 30.300 -0.061 0.000 1.553 41 R HN -0.021 nan 8.270 nan 0.000 0.708 42 P HA -0.146 nan 4.420 nan 0.000 0.272 42 P C 0.021 177.290 177.300 -0.052 0.000 1.194 42 P CA 0.266 63.357 63.100 -0.015 0.000 0.777 42 P CB 0.756 32.451 31.700 -0.010 0.000 0.814 43 R N 0.436 120.889 120.500 -0.077 0.000 2.225 43 R HA 0.106 4.446 4.340 0.000 0.000 0.194 43 R C 1.170 177.102 176.300 -0.613 0.000 0.957 43 R CA 0.387 56.279 56.100 -0.347 0.000 1.042 43 R CB -0.027 30.018 30.300 -0.426 0.000 1.004 43 R HN 0.310 nan 8.270 nan 0.000 0.509 44 F N 0.689 120.673 119.950 0.056 0.000 2.732 44 F HA 0.170 4.697 4.527 -0.000 0.000 0.303 44 F C 1.480 177.325 175.800 0.075 0.000 1.110 44 F CA -0.410 57.633 58.000 0.072 0.000 1.355 44 F CB -0.310 38.722 39.000 0.053 0.000 1.081 44 F HN -0.008 nan 8.300 nan 0.000 0.565 45 L N -0.293 120.986 121.223 0.093 0.000 2.137 45 L HA -0.256 4.084 4.340 0.000 0.000 0.213 45 L C 1.891 178.745 176.870 -0.026 0.000 1.085 45 L CA 1.979 56.806 54.840 -0.021 0.000 0.760 45 L CB -0.581 41.376 42.059 -0.170 0.000 0.893 45 L HN 0.090 nan 8.230 nan 0.000 0.434 46 F N -0.591 119.369 119.950 0.018 0.000 2.456 46 F HA -0.048 4.480 4.527 0.000 0.000 0.298 46 F C 2.269 178.107 175.800 0.063 0.000 1.104 46 F CA 0.957 58.978 58.000 0.035 0.000 1.435 46 F CB -0.253 38.761 39.000 0.023 0.000 1.078 46 F HN 0.139 nan 8.300 nan 0.000 0.546 47 E N -0.005 120.368 120.200 0.288 0.000 2.060 47 E HA -0.098 4.252 4.350 0.000 0.000 0.189 47 E C 2.116 178.811 176.600 0.157 0.000 0.974 47 E CA 0.661 57.197 56.400 0.227 0.000 0.808 47 E CB -0.088 29.791 29.700 0.297 0.000 0.768 47 E HN 0.035 nan 8.360 nan 0.000 0.453 48 I N 1.652 122.309 120.570 0.145 0.000 2.032 48 I HA -0.283 3.887 4.170 0.000 0.000 0.228 48 I C 2.414 178.578 176.117 0.078 0.000 1.030 48 I CA 1.624 62.978 61.300 0.091 0.000 1.318 48 I CB -1.704 36.337 38.000 0.067 0.000 1.049 48 I HN 0.092 nan 8.210 nan 0.000 0.387 49 A N 0.265 123.121 122.820 0.060 0.000 2.131 49 A HA -0.311 4.009 4.320 0.000 0.000 0.224 49 A C 2.296 179.937 177.584 0.094 0.000 1.172 49 A CA 2.725 54.806 52.037 0.073 0.000 0.672 49 A CB -1.015 17.999 19.000 0.024 0.000 0.815 49 A HN 0.698 nan 8.150 nan 0.000 0.477 50 M N -2.005 117.655 119.600 0.100 0.000 2.502 50 M HA 0.427 4.907 4.480 0.000 0.000 0.243 50 M C 1.698 178.045 176.300 0.078 0.000 1.130 50 M CA 1.130 56.491 55.300 0.101 0.000 1.055 50 M CB 0.127 32.804 32.600 0.128 0.000 1.457 50 M HN 0.252 nan 8.290 nan 0.000 0.488 51 A N 1.041 123.905 122.820 0.073 0.000 1.871 51 A HA 0.150 4.470 4.320 0.000 0.000 0.211 51 A C 1.914 179.529 177.584 0.052 0.000 1.207 51 A CA 0.719 52.789 52.037 0.056 0.000 0.620 51 A CB -0.769 18.262 19.000 0.051 0.000 0.860 51 A HN 0.532 nan 8.150 nan 0.000 0.450 52 L N -0.904 120.357 121.223 0.063 0.000 2.261 52 L HA -0.134 4.206 4.340 0.000 0.000 0.216 52 L C 0.504 177.409 176.870 0.059 0.000 1.114 52 L CA 1.244 56.125 54.840 0.068 0.000 0.777 52 L CB -0.862 41.258 42.059 0.102 0.000 0.910 52 L HN 0.686 nan 8.230 nan 0.000 0.440 53 N N -1.075 117.662 118.700 0.062 0.000 2.729 53 N HA -0.155 4.585 4.740 0.000 0.000 0.259 53 N C -0.338 175.191 175.510 0.032 0.000 1.119 53 N CA 0.226 53.302 53.050 0.044 0.000 0.679 53 N CB -0.805 37.695 38.487 0.022 0.000 0.892 53 N HN 0.526 nan 8.380 nan 0.000 0.558 54 C N -1.260 118.082 119.300 0.070 0.000 3.256 54 C HA 0.643 5.103 4.460 0.000 0.000 0.354 54 C C -0.854 174.210 174.990 0.123 0.000 4.167 54 C CA -0.511 58.546 59.018 0.065 0.000 1.360 54 C CB 0.859 28.672 27.740 0.122 0.000 4.682 54 C HN 0.537 nan 8.230 nan 0.000 0.466 55 D N 1.316 121.849 120.400 0.222 0.000 2.425 55 D HA 0.433 5.073 4.640 0.000 0.000 0.240 55 D C -1.905 174.517 176.300 0.204 0.000 1.080 55 D CA -1.818 52.310 54.000 0.214 0.000 0.836 55 D CB 1.676 42.561 40.800 0.143 0.000 1.125 55 D HN 0.106 nan 8.370 nan 0.000 0.525 56 P HA -0.243 nan 4.420 nan 0.000 0.219 56 P C 1.625 178.842 177.300 -0.138 0.000 1.158 56 P CA 1.326 64.308 63.100 -0.196 0.000 0.895 56 P CB 0.164 31.571 31.700 -0.488 0.000 0.792 57 V N -1.648 118.269 119.914 0.004 0.000 2.237 57 V HA -0.220 3.900 4.120 0.000 0.000 0.245 57 V C 2.326 178.480 176.094 0.100 0.000 1.046 57 V CA 1.888 64.261 62.300 0.120 0.000 1.007 57 V CB -2.043 29.876 31.823 0.159 0.000 0.638 57 V HN 0.136 nan 8.190 nan 0.000 0.445 58 W N 0.416 121.729 121.300 0.022 0.000 2.321 58 W HA -0.221 4.439 4.660 -0.000 0.000 0.306 58 W C 2.314 178.820 176.519 -0.023 0.000 1.217 58 W CA 2.099 59.452 57.345 0.014 0.000 1.257 58 W CB -0.264 29.198 29.460 0.004 0.000 1.145 58 W HN 0.158 nan 8.180 nan 0.000 0.509 59 L N 0.263 121.294 121.223 -0.321 0.000 2.005 59 L HA -0.244 4.096 4.340 0.000 0.000 0.207 59 L C 2.759 179.263 176.870 -0.610 0.000 1.072 59 L CA 1.958 56.426 54.840 -0.621 0.000 0.744 59 L CB -0.981 40.976 42.059 -0.170 0.000 0.895 59 L HN 0.052 nan 8.230 nan 0.000 0.433 60 Q N -0.161 119.345 119.800 -0.490 0.000 1.985 60 Q HA -0.187 4.153 4.340 0.000 0.000 0.207 60 Q C 0.631 176.160 176.000 -0.784 0.000 0.996 60 Q CA 2.127 57.511 55.803 -0.700 0.000 0.851 60 Q CB -0.262 27.939 28.738 -0.895 0.000 0.921 60 Q HN 0.551 nan 8.270 nan 0.000 0.418 61 Y N -2.506 117.636 120.300 -0.263 0.000 3.326 61 Y HA 0.688 5.238 4.550 -0.000 0.000 0.306 61 Y C 0.828 176.550 175.900 -0.297 0.000 1.652 61 Y CA -0.585 57.382 58.100 -0.222 0.000 0.810 61 Y CB -0.002 38.385 38.460 -0.123 0.000 1.269 61 Y HN 0.059 nan 8.280 nan 0.000 0.744 62 G N 0.000 108.846 108.800 0.077 0.000 5.446 62 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 62 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 62 G CA 0.000 45.149 45.100 0.082 0.000 0.502 62 G HN 0.000 nan 8.290 nan 0.000 0.925