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 3kir_1_C DATA FIRST_RESID 2 DATA SEQUENCE PKHGKRYRAL LEKVDPNKVY TIDEAARLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTMGP SVRINPHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.304 177.300 0.006 0.000 1.155 2 P CA 0.000 63.108 63.100 0.013 0.000 0.800 2 P CB 0.000 31.704 31.700 0.006 0.000 0.726 3 K N -0.527 119.867 120.400 -0.010 0.000 2.443 3 K HA 0.222 4.542 4.320 -0.000 0.000 0.200 3 K C 0.464 177.140 176.600 0.126 0.000 1.278 3 K CA 0.785 57.049 56.287 -0.037 0.000 0.925 3 K CB 0.793 33.165 32.500 -0.214 0.000 1.225 3 K HN 0.537 nan 8.250 nan 0.000 0.514 4 H N -1.895 117.212 119.070 0.060 0.000 2.927 4 H HA 0.499 5.055 4.556 -0.000 0.000 0.316 4 H C -0.214 175.180 175.328 0.110 0.000 1.403 4 H CA -1.176 54.919 56.048 0.079 0.000 1.288 4 H CB 1.700 31.594 29.762 0.221 0.000 1.944 4 H HN 0.105 nan 8.280 nan 0.000 0.629 5 G N -0.144 108.832 108.800 0.293 0.000 2.509 5 G HA2 0.134 4.094 3.960 -0.000 0.000 0.328 5 G HA3 0.134 4.094 3.960 -0.000 0.000 0.328 5 G C 0.432 175.468 174.900 0.227 0.000 1.194 5 G CA -0.446 44.774 45.100 0.200 0.000 0.967 5 G HN 0.473 nan 8.290 nan 0.000 0.488 6 K N -0.042 120.438 120.400 0.135 0.000 2.137 6 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 6 K C 2.146 178.795 176.600 0.082 0.000 1.052 6 K CA 0.417 56.759 56.287 0.091 0.000 0.961 6 K CB -0.215 32.319 32.500 0.056 0.000 0.741 6 K HN 0.542 nan 8.250 nan 0.000 0.452 7 R N -0.281 120.277 120.500 0.097 0.000 2.211 7 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 7 R C 1.939 178.309 176.300 0.117 0.000 1.144 7 R CA 1.632 57.785 56.100 0.087 0.000 0.992 7 R CB -0.225 30.128 30.300 0.088 0.000 0.869 7 R HN 0.322 nan 8.270 nan 0.000 0.462 8 Y N -0.301 120.011 120.300 0.019 0.000 2.479 8 Y HA 0.136 4.686 4.550 -0.000 0.000 0.283 8 Y C 2.029 177.947 175.900 0.030 0.000 1.109 8 Y CA 0.517 58.625 58.100 0.013 0.000 1.239 8 Y CB -0.077 38.381 38.460 -0.003 0.000 1.108 8 Y HN -0.161 nan 8.280 nan 0.000 0.548 9 R N 0.230 120.656 120.500 -0.123 0.000 2.241 9 R HA -0.081 4.259 4.340 -0.000 0.000 0.224 9 R C 1.894 178.094 176.300 -0.167 0.000 1.101 9 R CA 0.968 56.955 56.100 -0.188 0.000 0.995 9 R CB -0.201 30.087 30.300 -0.021 0.000 0.870 9 R HN 0.470 nan 8.270 nan 0.000 0.463 10 A N -0.095 122.657 122.820 -0.115 0.000 2.095 10 A HA 0.074 4.394 4.320 -0.000 0.000 0.212 10 A C 1.853 179.379 177.584 -0.097 0.000 1.162 10 A CA 0.193 52.183 52.037 -0.078 0.000 0.753 10 A CB 0.036 19.016 19.000 -0.033 0.000 0.840 10 A HN 0.236 nan 8.150 nan 0.000 0.468 11 L N -0.510 120.629 121.223 -0.141 0.000 2.291 11 L HA -0.009 4.331 4.340 -0.000 0.000 0.214 11 L C 1.798 178.577 176.870 -0.153 0.000 1.120 11 L CA 0.501 55.269 54.840 -0.120 0.000 0.799 11 L CB -0.463 41.547 42.059 -0.081 0.000 0.925 11 L HN 0.314 nan 8.230 nan 0.000 0.446 12 L N -0.156 120.921 121.223 -0.242 0.000 2.622 12 L HA -0.081 4.259 4.340 -0.000 0.000 0.233 12 L C 2.118 178.931 176.870 -0.094 0.000 1.156 12 L CA 0.242 54.968 54.840 -0.189 0.000 0.866 12 L CB -0.301 41.612 42.059 -0.244 0.000 0.980 12 L HN 0.263 nan 8.230 nan 0.000 0.448 13 E N 0.488 120.642 120.200 -0.077 0.000 2.250 13 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 13 E C 0.748 177.337 176.600 -0.017 0.000 0.986 13 E CA 0.707 57.084 56.400 -0.039 0.000 0.849 13 E CB 0.129 29.808 29.700 -0.035 0.000 0.797 13 E HN 0.304 nan 8.360 nan 0.000 0.482 14 K N 0.592 120.978 120.400 -0.022 0.000 3.135 14 K HA 0.210 4.530 4.320 -0.000 0.000 0.210 14 K C -0.704 175.891 176.600 -0.008 0.000 1.176 14 K CA -0.148 56.139 56.287 -0.000 0.000 1.064 14 K CB 1.142 33.640 32.500 -0.004 0.000 1.009 14 K HN -0.133 nan 8.250 nan 0.000 0.472 15 V N -2.303 117.610 119.914 -0.002 0.000 2.637 15 V HA 0.260 4.380 4.120 -0.000 0.000 0.274 15 V C -1.011 175.122 176.094 0.065 0.000 1.004 15 V CA -1.199 61.085 62.300 -0.027 0.000 0.894 15 V CB 1.164 32.929 31.823 -0.096 0.000 1.046 15 V HN 0.131 nan 8.190 nan 0.000 0.467 16 D N 7.797 128.324 120.400 0.213 0.000 2.451 16 D HA 0.225 4.865 4.640 -0.000 0.000 0.254 16 D C -0.426 175.971 176.300 0.162 0.000 1.204 16 D CA -0.903 53.211 54.000 0.189 0.000 0.896 16 D CB 1.572 42.500 40.800 0.214 0.000 1.136 16 D HN 0.481 nan 8.370 nan 0.000 0.499 17 P HA -0.142 nan 4.420 nan 0.000 0.227 17 P C -0.361 176.997 177.300 0.096 0.000 1.145 17 P CA 0.869 64.024 63.100 0.091 0.000 0.769 17 P CB 0.054 31.796 31.700 0.070 0.000 0.769 18 N N -1.385 117.373 118.700 0.096 0.000 2.620 18 N HA 0.103 4.843 4.740 -0.000 0.000 0.277 18 N C -0.638 174.905 175.510 0.055 0.000 1.726 18 N CA -0.297 52.795 53.050 0.071 0.000 0.840 18 N CB 0.564 39.080 38.487 0.047 0.000 1.379 18 N HN -0.124 nan 8.380 nan 0.000 0.506 19 K N 0.931 121.395 120.400 0.106 0.000 2.427 19 K HA 0.360 4.680 4.320 -0.000 0.000 0.252 19 K C -1.101 175.504 176.600 0.008 0.000 0.931 19 K CA -0.537 55.742 56.287 -0.014 0.000 0.793 19 K CB 2.794 35.200 32.500 -0.156 0.000 1.211 19 K HN -0.004 nan 8.250 nan 0.000 0.426 20 V N 5.696 125.547 119.914 -0.105 0.000 2.372 20 V HA 0.190 4.310 4.120 -0.000 0.000 0.261 20 V C -0.473 175.553 176.094 -0.115 0.000 1.055 20 V CA -0.443 61.832 62.300 -0.042 0.000 0.930 20 V CB -0.509 31.284 31.823 -0.051 0.000 1.031 20 V HN 0.508 nan 8.190 nan 0.000 0.479 21 Y N 2.806 123.078 120.300 -0.047 0.000 2.354 21 Y HA 0.538 5.088 4.550 -0.000 0.000 0.322 21 Y C 1.208 177.097 175.900 -0.018 0.000 1.253 21 Y CA -0.722 57.361 58.100 -0.028 0.000 1.272 21 Y CB 1.162 39.606 38.460 -0.027 0.000 1.255 21 Y HN 0.698 nan 8.280 nan 0.000 0.500 22 T N -2.186 112.449 114.554 0.134 0.000 2.880 22 T HA 0.422 4.772 4.350 -0.000 0.000 0.279 22 T C 0.880 175.634 174.700 0.090 0.000 0.990 22 T CA -0.613 61.538 62.100 0.085 0.000 0.938 22 T CB 0.585 69.484 68.868 0.051 0.000 1.206 22 T HN 0.556 nan 8.240 nan 0.000 0.573 23 I N 0.147 120.756 120.570 0.066 0.000 3.578 23 I HA 0.054 4.224 4.170 -0.000 0.000 0.295 23 I C 1.180 177.328 176.117 0.051 0.000 1.280 23 I CA 0.489 61.823 61.300 0.056 0.000 1.347 23 I CB -0.235 37.795 38.000 0.049 0.000 1.051 23 I HN 0.597 nan 8.210 nan 0.000 0.460 24 D N 0.394 120.825 120.400 0.052 0.000 2.431 24 D HA -0.079 4.561 4.640 -0.000 0.000 0.227 24 D C 1.874 178.206 176.300 0.054 0.000 1.030 24 D CA 0.515 54.542 54.000 0.045 0.000 0.897 24 D CB 0.357 41.178 40.800 0.036 0.000 1.058 24 D HN 0.375 nan 8.370 nan 0.000 0.500 25 E N 0.863 121.107 120.200 0.073 0.000 2.170 25 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 25 E C 1.597 178.282 176.600 0.143 0.000 0.981 25 E CA 0.584 57.047 56.400 0.104 0.000 0.830 25 E CB 0.278 30.043 29.700 0.108 0.000 0.775 25 E HN 0.081 nan 8.360 nan 0.000 0.470 26 A N 0.462 123.358 122.820 0.127 0.000 2.140 26 A HA 0.409 4.729 4.320 -0.000 0.000 0.209 26 A C 2.115 179.710 177.584 0.018 0.000 1.181 26 A CA 0.635 52.710 52.037 0.064 0.000 0.824 26 A CB 0.053 19.085 19.000 0.053 0.000 0.879 26 A HN 0.303 nan 8.150 nan 0.000 0.480 27 A N 1.055 123.894 122.820 0.033 0.000 2.119 27 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 27 A C 2.088 179.683 177.584 0.018 0.000 1.153 27 A CA 1.343 53.392 52.037 0.021 0.000 0.692 27 A CB -0.386 18.633 19.000 0.031 0.000 0.799 27 A HN 0.658 nan 8.150 nan 0.000 0.458 28 R N -1.317 119.197 120.500 0.024 0.000 2.265 28 R HA 0.377 4.717 4.340 -0.000 0.000 0.194 28 R C 1.499 177.806 176.300 0.011 0.000 0.931 28 R CA 0.405 56.517 56.100 0.020 0.000 1.032 28 R CB -0.358 29.958 30.300 0.027 0.000 0.980 28 R HN 0.367 nan 8.270 nan 0.000 0.497 29 L N 0.981 122.207 121.223 0.005 0.000 2.567 29 L HA 0.159 4.499 4.340 -0.000 0.000 0.225 29 L C 1.312 178.160 176.870 -0.037 0.000 1.119 29 L CA 0.109 54.941 54.840 -0.013 0.000 0.871 29 L CB 0.572 42.620 42.059 -0.018 0.000 1.036 29 L HN 0.040 nan 8.230 nan 0.000 0.459 30 V N -0.638 119.257 119.914 -0.032 0.000 3.174 30 V HA -0.083 4.037 4.120 -0.000 0.000 0.254 30 V C 2.301 178.377 176.094 -0.031 0.000 1.120 30 V CA 0.825 63.103 62.300 -0.037 0.000 1.114 30 V CB -0.021 31.781 31.823 -0.034 0.000 0.756 30 V HN 0.285 nan 8.190 nan 0.000 0.467 31 K N 1.476 121.864 120.400 -0.019 0.000 2.228 31 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 31 K C 1.839 178.427 176.600 -0.019 0.000 1.051 31 K CA 1.465 57.742 56.287 -0.016 0.000 0.960 31 K CB 0.164 32.666 32.500 0.004 0.000 0.743 31 K HN 0.759 nan 8.250 nan 0.000 0.458 32 E N -0.290 119.901 120.200 -0.016 0.000 2.474 32 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 32 E C 1.269 177.858 176.600 -0.018 0.000 1.039 32 E CA 0.001 56.393 56.400 -0.015 0.000 0.881 32 E CB 0.071 29.766 29.700 -0.008 0.000 0.970 32 E HN 0.142 nan 8.360 nan 0.000 0.486 33 L N 0.901 122.110 121.223 -0.023 0.000 2.667 33 L HA 0.350 4.690 4.340 -0.000 0.000 0.232 33 L C 0.778 177.639 176.870 -0.014 0.000 1.138 33 L CA -0.257 54.572 54.840 -0.018 0.000 0.921 33 L CB 0.669 42.715 42.059 -0.022 0.000 1.180 33 L HN 0.132 nan 8.230 nan 0.000 0.487 34 A N 0.623 123.424 122.820 -0.033 0.000 3.175 34 A HA 0.307 4.627 4.320 -0.000 0.000 0.289 34 A C 0.748 178.295 177.584 -0.062 0.000 1.429 34 A CA -0.324 51.677 52.037 -0.060 0.000 1.155 34 A CB -0.697 18.246 19.000 -0.096 0.000 1.169 34 A HN 0.241 nan 8.150 nan 0.000 0.574 35 T N -0.742 113.797 114.554 -0.025 0.000 3.579 35 T HA 0.633 4.983 4.350 -0.000 0.000 0.328 35 T C 0.190 174.892 174.700 0.002 0.000 1.481 35 T CA 0.252 62.345 62.100 -0.011 0.000 1.144 35 T CB 0.189 69.062 68.868 0.008 0.000 1.205 35 T HN 0.806 nan 8.240 nan 0.000 0.812 36 A N 2.364 125.166 122.820 -0.029 0.000 2.437 36 A HA 0.763 5.083 4.320 -0.000 0.000 0.288 36 A C 0.351 177.972 177.584 0.061 0.000 1.201 36 A CA -1.176 50.879 52.037 0.030 0.000 0.795 36 A CB 1.230 20.224 19.000 -0.010 0.000 1.359 36 A HN 0.520 nan 8.150 nan 0.000 0.435 37 K N -0.115 120.406 120.400 0.202 0.000 2.675 37 K HA 0.348 4.668 4.320 -0.000 0.000 0.213 37 K C -1.092 175.691 176.600 0.305 0.000 1.074 37 K CA 0.173 56.574 56.287 0.190 0.000 1.172 37 K CB -0.292 32.297 32.500 0.148 0.000 0.927 37 K HN 0.508 nan 8.250 nan 0.000 0.471 38 F N -3.279 116.675 119.950 0.006 0.000 2.877 38 F HA 0.341 4.868 4.527 -0.000 0.000 0.319 38 F C -1.699 174.106 175.800 0.010 0.000 1.174 38 F CA -1.611 56.393 58.000 0.006 0.000 0.903 38 F CB 0.786 39.787 39.000 0.002 0.000 1.357 38 F HN -0.295 nan 8.300 nan 0.000 0.472 39 D N 2.012 122.357 120.400 -0.093 0.000 2.380 39 D HA 0.211 4.851 4.640 -0.000 0.000 0.230 39 D C -0.400 175.680 176.300 -0.368 0.000 1.154 39 D CA 0.172 54.053 54.000 -0.198 0.000 0.859 39 D CB 0.950 41.758 40.800 0.013 0.000 1.045 39 D HN 0.608 nan 8.370 nan 0.000 0.495 40 E N 0.917 120.765 120.200 -0.588 0.000 2.622 40 E HA 0.293 4.643 4.350 -0.000 0.000 0.255 40 E C -0.202 176.292 176.600 -0.176 0.000 1.313 40 E CA -0.381 55.751 56.400 -0.446 0.000 1.011 40 E CB 0.846 30.273 29.700 -0.455 0.000 1.173 40 E HN 0.184 nan 8.360 nan 0.000 0.601 41 T N 0.759 115.242 114.554 -0.119 0.000 2.847 41 T HA 0.247 4.597 4.350 -0.000 0.000 0.291 41 T C -0.787 173.832 174.700 -0.135 0.000 0.998 41 T CA -0.596 61.424 62.100 -0.134 0.000 0.967 41 T CB 1.030 69.842 68.868 -0.094 0.000 0.954 41 T HN 0.105 nan 8.240 nan 0.000 0.441 42 V N 5.712 125.524 119.914 -0.171 0.000 2.387 42 V HA 0.213 4.333 4.120 -0.000 0.000 0.260 42 V C 0.760 176.761 176.094 -0.154 0.000 1.054 42 V CA -0.413 61.805 62.300 -0.137 0.000 0.967 42 V CB -0.198 31.548 31.823 -0.128 0.000 1.036 42 V HN 0.845 nan 8.190 nan 0.000 0.481 43 E N 4.830 124.949 120.200 -0.136 0.000 2.232 43 E HA 0.744 5.094 4.350 -0.000 0.000 0.265 43 E C -1.378 175.116 176.600 -0.177 0.000 1.001 43 E CA -0.858 55.424 56.400 -0.196 0.000 0.870 43 E CB 2.273 31.835 29.700 -0.230 0.000 1.175 43 E HN 0.285 nan 8.360 nan 0.000 0.407 44 V N 1.679 121.470 119.914 -0.204 0.000 2.531 44 V HA 0.271 4.391 4.120 -0.000 0.000 0.301 44 V C -0.794 175.238 176.094 -0.103 0.000 1.034 44 V CA -0.879 61.390 62.300 -0.052 0.000 0.865 44 V CB 1.379 33.280 31.823 0.131 0.000 0.995 44 V HN 0.631 nan 8.190 nan 0.000 0.424 45 H N 3.009 122.194 119.070 0.191 0.000 2.489 45 H HA 0.862 5.418 4.556 0.000 0.000 0.343 45 H C -0.208 175.206 175.328 0.144 0.000 1.086 45 H CA -0.295 55.856 56.048 0.171 0.000 1.198 45 H CB 2.299 32.148 29.762 0.145 0.000 1.490 45 H HN 0.860 nan 8.280 nan 0.000 0.504 46 A N 2.763 125.693 122.820 0.183 0.000 2.488 46 A HA 0.422 4.742 4.320 -0.000 0.000 0.298 46 A C -0.817 176.764 177.584 -0.006 0.000 1.044 46 A CA -0.802 51.294 52.037 0.099 0.000 0.693 46 A CB 1.892 20.912 19.000 0.034 0.000 1.272 46 A HN 0.452 nan 8.150 nan 0.000 0.402 47 K N 1.557 121.955 120.400 -0.004 0.000 2.227 47 K HA 0.614 4.934 4.320 -0.000 0.000 0.280 47 K C -1.130 175.395 176.600 -0.126 0.000 1.041 47 K CA -0.263 55.986 56.287 -0.063 0.000 0.905 47 K CB 0.225 32.708 32.500 -0.028 0.000 1.068 47 K HN 0.498 nan 8.250 nan 0.000 0.470 48 L N 2.874 123.971 121.223 -0.209 0.000 2.326 48 L HA 0.370 4.710 4.340 -0.000 0.000 0.278 48 L C 1.244 177.988 176.870 -0.210 0.000 1.092 48 L CA 0.062 54.696 54.840 -0.343 0.000 0.810 48 L CB 1.584 43.315 42.059 -0.548 0.000 1.153 48 L HN 0.819 nan 8.230 nan 0.000 0.439 49 G N 3.511 112.209 108.800 -0.170 0.000 3.401 49 G HA2 0.439 4.399 3.960 -0.000 0.000 0.251 49 G HA3 0.439 4.399 3.960 -0.000 0.000 0.251 49 G C -0.138 174.760 174.900 -0.003 0.000 0.960 49 G CA 0.036 45.108 45.100 -0.047 0.000 1.900 49 G HN 0.445 nan 8.290 nan 0.000 0.645 50 I N -3.223 117.326 120.570 -0.034 0.000 3.067 50 I HA 0.672 4.842 4.170 -0.000 0.000 0.312 50 I C -0.879 175.243 176.117 0.008 0.000 1.073 50 I CA -2.450 58.862 61.300 0.021 0.000 1.016 50 I CB 1.729 39.753 38.000 0.040 0.000 1.227 50 I HN -0.086 nan 8.210 nan 0.000 0.456 51 D N 2.759 123.174 120.400 0.025 0.000 2.264 51 D HA 0.434 5.074 4.640 -0.000 0.000 0.250 51 D C -1.717 174.590 176.300 0.012 0.000 1.113 51 D CA -1.940 52.070 54.000 0.016 0.000 0.871 51 D CB 1.566 42.379 40.800 0.022 0.000 1.167 51 D HN 0.415 nan 8.370 nan 0.000 0.447 52 P HA -0.157 nan 4.420 nan 0.000 0.212 52 P C 0.777 178.083 177.300 0.010 0.000 1.180 52 P CA 0.954 64.056 63.100 0.003 0.000 0.902 52 P CB 0.015 31.715 31.700 -0.000 0.000 0.778 53 R N -0.275 120.231 120.500 0.010 0.000 2.391 53 R HA 0.086 4.426 4.340 -0.000 0.000 0.225 53 R C 0.358 176.667 176.300 0.014 0.000 1.079 53 R CA 0.133 56.239 56.100 0.011 0.000 1.147 53 R CB -0.935 29.371 30.300 0.009 0.000 1.103 53 R HN 0.000 nan 8.270 nan 0.000 0.499 54 R N 1.563 122.073 120.500 0.018 0.000 2.593 54 R HA 0.080 4.420 4.340 -0.000 0.000 0.282 54 R C 0.479 176.793 176.300 0.024 0.000 1.300 54 R CA -0.062 56.051 56.100 0.021 0.000 1.221 54 R CB 0.505 30.821 30.300 0.028 0.000 1.157 54 R HN 0.191 nan 8.270 nan 0.000 0.555 55 S N 1.628 117.340 115.700 0.020 0.000 2.461 55 S HA -0.156 4.314 4.470 -0.000 0.000 0.246 55 S C 0.770 175.384 174.600 0.022 0.000 1.007 55 S CA 1.787 59.999 58.200 0.020 0.000 0.976 55 S CB 0.065 63.274 63.200 0.016 0.000 0.763 55 S HN 0.661 nan 8.310 nan 0.000 0.508 56 D N -0.332 120.082 120.400 0.023 0.000 2.788 56 D HA 0.241 4.881 4.640 -0.000 0.000 0.289 56 D C 0.094 176.413 176.300 0.031 0.000 1.340 56 D CA -0.284 53.730 54.000 0.023 0.000 0.831 56 D CB -0.004 40.806 40.800 0.016 0.000 1.103 56 D HN 0.428 nan 8.370 nan 0.000 0.476 167 D N 0.131 120.521 120.400 -0.017 0.000 2.342 167 D HA 0.190 4.830 4.640 -0.000 0.000 0.284 167 D C 0.544 176.850 176.300 0.011 0.000 1.198 167 D CA -0.123 53.894 54.000 0.027 0.000 1.061 167 D CB 0.441 41.282 40.800 0.069 0.000 1.130 167 D HN 0.687 nan 8.370 nan 0.000 0.541 168 K N -1.339 119.071 120.400 0.016 0.000 2.675 168 K HA 0.222 4.542 4.320 -0.000 0.000 0.213 168 K C 0.210 176.812 176.600 0.003 0.000 1.074 168 K CA -0.152 56.141 56.287 0.009 0.000 1.172 168 K CB -0.116 32.391 32.500 0.011 0.000 0.927 168 K HN 0.511 nan 8.250 nan 0.000 0.471 169 T N -5.421 109.131 114.554 -0.004 0.000 3.073 169 T HA 0.255 4.605 4.350 -0.000 0.000 0.264 169 T C 1.168 175.852 174.700 -0.026 0.000 0.893 169 T CA 0.300 62.393 62.100 -0.011 0.000 0.863 169 T CB 0.734 69.598 68.868 -0.007 0.000 1.247 169 T HN 0.356 nan 8.240 nan 0.000 0.546 170 G N 1.218 109.994 108.800 -0.041 0.000 2.148 170 G HA2 0.270 4.230 3.960 -0.000 0.000 0.157 170 G HA3 0.270 4.230 3.960 -0.000 0.000 0.157 170 G C 0.089 174.924 174.900 -0.108 0.000 1.012 170 G CA -0.209 44.847 45.100 -0.072 0.000 0.677 170 G HN 1.180 nan 8.290 nan 0.000 0.506 171 A N -0.355 122.398 122.820 -0.111 0.000 2.312 171 A HA 0.892 5.212 4.320 -0.000 0.000 0.326 171 A C -0.388 176.964 177.584 -0.387 0.000 1.172 171 A CA -0.519 51.414 52.037 -0.173 0.000 0.821 171 A CB 1.438 20.405 19.000 -0.055 0.000 1.166 171 A HN 1.121 nan 8.150 nan 0.000 0.493 172 I N 1.080 121.390 120.570 -0.433 0.000 2.646 172 I HA 0.587 4.757 4.170 -0.000 0.000 0.299 172 I C -0.112 175.754 176.117 -0.419 0.000 1.036 172 I CA -0.114 60.917 61.300 -0.448 0.000 1.074 172 I CB 1.450 39.316 38.000 -0.224 0.000 1.258 172 I HN 0.831 nan 8.210 nan 0.000 0.430 173 H N 4.382 123.593 119.070 0.234 0.000 4.163 173 H HA 0.925 5.481 4.556 -0.000 0.000 0.404 173 H C -0.605 174.811 175.328 0.147 0.000 1.538 173 H CA -0.662 55.526 56.048 0.233 0.000 1.059 173 H CB 0.480 30.422 29.762 0.300 0.000 1.175 173 H HN 0.770 nan 8.280 nan 0.000 0.763 174 A N 0.491 123.389 122.820 0.131 0.000 2.435 174 A HA 0.045 4.365 4.320 -0.000 0.000 0.686 174 A C -3.042 174.362 177.584 -0.301 0.000 0.138 174 A CA -0.471 51.498 52.037 -0.114 0.000 0.024 174 A CB -1.832 17.037 19.000 -0.218 0.000 3.974 174 A HN 0.471 nan 8.150 nan 0.000 0.548 175 P HA 0.650 nan 4.420 nan 0.000 0.293 175 P C -0.246 176.839 177.300 -0.358 0.000 1.291 175 P CA 0.096 63.028 63.100 -0.280 0.000 0.867 175 P CB 1.640 33.230 31.700 -0.184 0.000 1.074 176 V N -1.146 118.568 119.914 -0.333 0.000 2.546 176 V HA 0.770 4.890 4.120 -0.000 0.000 0.260 176 V C 0.050 175.922 176.094 -0.369 0.000 0.933 176 V CA 0.083 62.185 62.300 -0.329 0.000 0.994 176 V CB 0.115 31.754 31.823 -0.307 0.000 1.160 176 V HN 1.028 nan 8.190 nan 0.000 0.523 177 G N 1.527 110.023 108.800 -0.507 0.000 2.331 177 G HA2 0.230 4.190 3.960 -0.000 0.000 0.402 177 G HA3 0.230 4.190 3.960 -0.000 0.000 0.402 177 G C -1.336 173.089 174.900 -0.792 0.000 1.275 177 G CA -0.649 43.853 45.100 -0.996 0.000 1.003 177 G HN 0.519 nan 8.290 nan 0.000 0.500 178 K N -0.930 118.914 120.400 -0.928 0.000 2.331 178 K HA 0.835 5.155 4.320 -0.000 0.000 0.238 178 K C 0.899 177.420 176.600 -0.130 0.000 1.058 178 K CA -0.229 55.882 56.287 -0.295 0.000 0.871 178 K CB 1.309 33.822 32.500 0.022 0.000 1.292 178 K HN 1.254 nan 8.250 nan 0.000 0.470 179 A N 0.336 123.108 122.820 -0.081 0.000 2.291 179 A HA 0.022 4.342 4.320 -0.000 0.000 0.220 179 A C 0.993 178.578 177.584 0.003 0.000 1.262 179 A CA 0.916 52.911 52.037 -0.071 0.000 0.867 179 A CB -0.720 18.191 19.000 -0.150 0.000 0.888 179 A HN 0.605 nan 8.150 nan 0.000 0.487 180 S N -2.217 113.545 115.700 0.103 0.000 2.691 180 S HA 0.313 4.783 4.470 -0.000 0.000 0.258 180 S C 0.132 174.837 174.600 0.175 0.000 1.078 180 S CA -0.431 57.836 58.200 0.112 0.000 1.000 180 S CB -0.420 62.831 63.200 0.084 0.000 0.942 180 S HN 0.107 nan 8.310 nan 0.000 0.521 181 F N 4.289 124.219 119.950 -0.033 0.000 2.594 181 F HA 0.221 4.748 4.527 0.000 0.000 0.384 181 F C -2.015 173.773 175.800 -0.020 0.000 1.060 181 F CA -1.218 56.767 58.000 -0.025 0.000 1.278 181 F CB -0.561 38.423 39.000 -0.027 0.000 0.977 181 F HN 0.095 nan 8.300 nan 0.000 0.576 182 P HA 0.014 nan 4.420 nan 0.000 0.269 182 P C -2.067 175.275 177.300 0.071 0.000 1.217 182 P CA -0.714 62.411 63.100 0.042 0.000 0.783 182 P CB 0.205 31.900 31.700 -0.008 0.000 0.898 183 P HA -0.116 nan 4.420 nan 0.000 0.231 183 P C 0.361 177.689 177.300 0.047 0.000 1.158 183 P CA 1.322 64.449 63.100 0.045 0.000 0.763 183 P CB 0.042 31.761 31.700 0.031 0.000 0.805 184 E N -1.732 118.495 120.200 0.046 0.000 2.476 184 E HA 0.044 4.394 4.350 -0.000 0.000 0.199 184 E C 1.387 178.025 176.600 0.063 0.000 1.021 184 E CA 0.357 56.783 56.400 0.042 0.000 0.907 184 E CB 0.055 29.770 29.700 0.025 0.000 0.974 184 E HN 0.004 nan 8.360 nan 0.000 0.489 185 K N -0.337 120.123 120.400 0.100 0.000 2.354 185 K HA 0.285 4.605 4.320 -0.000 0.000 0.194 185 K C 1.161 177.869 176.600 0.179 0.000 1.038 185 K CA 0.260 56.652 56.287 0.176 0.000 1.052 185 K CB 0.545 33.211 32.500 0.277 0.000 0.861 185 K HN 0.065 nan 8.250 nan 0.000 0.535 186 L N -1.182 120.112 121.223 0.118 0.000 2.349 186 L HA 0.219 4.559 4.340 -0.000 0.000 0.200 186 L C 2.013 178.911 176.870 0.047 0.000 1.064 186 L CA 0.690 55.565 54.840 0.059 0.000 0.821 186 L CB -0.314 41.771 42.059 0.043 0.000 1.027 186 L HN 0.029 nan 8.230 nan 0.000 0.476 187 A N -0.520 122.330 122.820 0.050 0.000 2.067 187 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 187 A C 1.755 179.366 177.584 0.044 0.000 1.158 187 A CA 1.582 53.646 52.037 0.044 0.000 0.661 187 A CB -0.295 18.729 19.000 0.040 0.000 0.801 187 A HN 0.350 nan 8.150 nan 0.000 0.452 188 D N -1.419 119.010 120.400 0.049 0.000 2.355 188 D HA -0.019 4.621 4.640 -0.000 0.000 0.206 188 D C 1.239 177.570 176.300 0.052 0.000 1.010 188 D CA 0.550 54.577 54.000 0.046 0.000 0.875 188 D CB 0.003 40.830 40.800 0.045 0.000 0.966 188 D HN 0.428 nan 8.370 nan 0.000 0.512 189 N N 0.326 119.061 118.700 0.057 0.000 2.373 189 N HA 0.010 4.750 4.740 -0.000 0.000 0.181 189 N C 1.538 177.085 175.510 0.061 0.000 1.082 189 N CA 0.088 53.170 53.050 0.053 0.000 0.885 189 N CB 0.313 38.824 38.487 0.040 0.000 0.977 189 N HN -0.045 nan 8.380 nan 0.000 0.462 190 I N 0.633 121.240 120.570 0.060 0.000 2.353 190 I HA -0.089 4.081 4.170 -0.000 0.000 0.248 190 I C 1.740 177.919 176.117 0.103 0.000 1.119 190 I CA 0.994 62.346 61.300 0.085 0.000 1.417 190 I CB -0.523 37.514 38.000 0.063 0.000 1.078 190 I HN 0.210 nan 8.210 nan 0.000 0.421 191 R N 0.363 120.904 120.500 0.069 0.000 2.236 191 R HA 0.055 4.395 4.340 -0.000 0.000 0.208 191 R C 2.099 178.434 176.300 0.060 0.000 1.036 191 R CA 0.913 57.042 56.100 0.047 0.000 1.001 191 R CB -0.061 30.254 30.300 0.026 0.000 0.896 191 R HN 0.259 nan 8.270 nan 0.000 0.464 192 A N 0.028 122.900 122.820 0.088 0.000 2.067 192 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 192 A C 1.560 179.247 177.584 0.172 0.000 1.156 192 A CA 0.593 52.690 52.037 0.099 0.000 0.683 192 A CB -0.173 18.878 19.000 0.085 0.000 0.808 192 A HN 0.281 nan 8.150 nan 0.000 0.455 193 F N 0.014 119.957 119.950 -0.012 0.000 2.619 193 F HA 0.173 4.700 4.527 -0.000 0.000 0.293 193 F C 1.712 177.505 175.800 -0.012 0.000 1.119 193 F CA -0.307 57.680 58.000 -0.023 0.000 1.445 193 F CB 0.084 39.064 39.000 -0.034 0.000 1.119 193 F HN 0.068 nan 8.300 nan 0.000 0.573 194 I N 0.545 121.111 120.570 -0.007 0.000 2.163 194 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 194 I C 2.051 178.127 176.117 -0.068 0.000 1.081 194 I CA 1.245 62.495 61.300 -0.083 0.000 1.353 194 I CB -1.131 36.854 38.000 -0.026 0.000 1.054 194 I HN 0.086 nan 8.210 nan 0.000 0.407 195 R N 0.781 121.269 120.500 -0.019 0.000 2.339 195 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 195 R C 1.919 178.232 176.300 0.020 0.000 1.018 195 R CA 0.729 56.829 56.100 0.000 0.000 1.036 195 R CB -0.141 30.165 30.300 0.010 0.000 0.899 195 R HN 0.318 nan 8.270 nan 0.000 0.473 196 A N 0.509 123.319 122.820 -0.015 0.000 2.081 196 A HA 0.074 4.394 4.320 -0.000 0.000 0.214 196 A C 1.873 179.363 177.584 -0.156 0.000 1.158 196 A CA 0.525 52.543 52.037 -0.032 0.000 0.724 196 A CB 0.121 19.148 19.000 0.046 0.000 0.826 196 A HN 0.168 nan 8.150 nan 0.000 0.463 197 L N -1.282 119.854 121.223 -0.146 0.000 2.388 197 L HA 0.096 4.436 4.340 -0.000 0.000 0.209 197 L C 1.559 178.529 176.870 0.168 0.000 1.061 197 L CA 0.351 55.164 54.840 -0.046 0.000 0.834 197 L CB -0.290 41.689 42.059 -0.134 0.000 1.029 197 L HN 0.296 nan 8.230 nan 0.000 0.473 198 E N 0.912 121.171 120.200 0.097 0.000 2.461 198 E HA -0.013 4.337 4.350 -0.000 0.000 0.196 198 E C 1.138 177.745 176.600 0.012 0.000 1.129 198 E CA 0.458 56.890 56.400 0.053 0.000 0.902 198 E CB 0.120 29.837 29.700 0.028 0.000 0.963 198 E HN 0.429 nan 8.360 nan 0.000 0.503 199 A N -0.186 122.698 122.820 0.107 0.000 2.551 199 A HA 0.151 4.471 4.320 -0.000 0.000 0.252 199 A C 0.402 178.056 177.584 0.117 0.000 1.199 199 A CA -0.268 51.836 52.037 0.111 0.000 0.972 199 A CB 0.194 19.294 19.000 0.167 0.000 1.153 199 A HN 0.120 nan 8.150 nan 0.000 0.559 200 H N -0.285 118.755 119.070 -0.050 0.000 2.649 200 H HA 0.244 4.800 4.556 -0.000 0.000 0.258 200 H C 0.121 175.404 175.328 -0.075 0.000 1.165 200 H CA -0.339 55.697 56.048 -0.021 0.000 1.006 200 H CB 0.241 30.033 29.762 0.049 0.000 1.743 200 H HN 0.310 nan 8.280 nan 0.000 0.609 201 K N 2.757 123.011 120.400 -0.244 0.000 2.315 201 K HA 0.156 4.476 4.320 -0.000 0.000 0.291 201 K C -2.304 174.108 176.600 -0.314 0.000 1.074 201 K CA -1.569 54.291 56.287 -0.711 0.000 0.936 201 K CB 0.327 32.149 32.500 -1.130 0.000 1.049 201 K HN 0.028 nan 8.250 nan 0.000 0.471 202 P HA -0.107 nan 4.420 nan 0.000 0.270 202 P C 0.516 177.776 177.300 -0.068 0.000 1.216 202 P CA -0.162 62.915 63.100 -0.038 0.000 0.788 202 P CB 0.581 32.312 31.700 0.051 0.000 0.883 203 E N 0.899 121.075 120.200 -0.040 0.000 2.023 203 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 203 E C 1.749 178.334 176.600 -0.025 0.000 1.003 203 E CA 1.980 58.358 56.400 -0.038 0.000 0.809 203 E CB -0.816 28.869 29.700 -0.025 0.000 0.755 203 E HN 0.667 nan 8.360 nan 0.000 0.449 204 G N 0.231 109.029 108.800 -0.004 0.000 3.518 204 G HA2 0.304 4.264 3.960 -0.000 0.000 0.273 204 G HA3 0.304 4.264 3.960 -0.000 0.000 0.273 204 G C 0.177 175.094 174.900 0.029 0.000 1.199 204 G CA 0.235 45.340 45.100 0.009 0.000 0.899 204 G HN 0.208 nan 8.290 nan 0.000 0.533 205 A N 1.789 124.632 122.820 0.038 0.000 2.545 205 A HA 0.438 4.758 4.320 -0.000 0.000 0.297 205 A C 0.749 178.391 177.584 0.097 0.000 1.340 205 A CA -0.329 51.770 52.037 0.103 0.000 1.016 205 A CB -0.311 18.793 19.000 0.174 0.000 1.122 205 A HN 0.486 nan 8.150 nan 0.000 0.537 206 K N 2.843 123.291 120.400 0.080 0.000 2.183 206 K HA 0.713 5.033 4.320 -0.000 0.000 0.274 206 K C 0.314 176.957 176.600 0.072 0.000 1.009 206 K CA 0.031 56.356 56.287 0.063 0.000 0.888 206 K CB 1.207 33.731 32.500 0.039 0.000 1.078 206 K HN 1.297 nan 8.250 nan 0.000 0.459 207 G N 1.173 110.015 108.800 0.071 0.000 2.343 207 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.562 207 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.562 207 G C -1.118 173.835 174.900 0.089 0.000 1.269 207 G CA -1.048 44.090 45.100 0.064 0.000 1.011 207 G HN 0.451 nan 8.290 nan 0.000 0.498 208 T N 1.739 116.335 114.554 0.070 0.000 2.855 208 T HA 0.293 4.643 4.350 -0.000 0.000 0.290 208 T C 1.218 175.989 174.700 0.118 0.000 0.941 208 T CA 0.366 62.516 62.100 0.084 0.000 1.030 208 T CB 0.303 69.196 68.868 0.042 0.000 0.935 208 T HN 0.684 nan 8.240 nan 0.000 0.564 209 F N 3.666 123.622 119.950 0.011 0.000 2.204 209 F HA -0.098 4.429 4.527 -0.000 0.000 0.301 209 F C 0.693 176.496 175.800 0.004 0.000 1.058 209 F CA 1.421 59.426 58.000 0.007 0.000 1.313 209 F CB -0.059 38.947 39.000 0.010 0.000 1.051 209 F HN 0.457 nan 8.300 nan 0.000 0.505 210 L N 0.236 121.463 121.223 0.006 0.000 2.470 210 L HA 0.267 4.607 4.340 -0.000 0.000 0.256 210 L C 1.131 178.001 176.870 -0.001 0.000 1.357 210 L CA -0.427 54.376 54.840 -0.061 0.000 0.902 210 L CB 0.958 43.021 42.059 0.007 0.000 1.121 210 L HN -0.165 nan 8.230 nan 0.000 0.507 211 R N 0.135 120.627 120.500 -0.013 0.000 2.070 211 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 211 R C 0.822 177.143 176.300 0.036 0.000 1.138 211 R CA 1.144 57.252 56.100 0.013 0.000 0.936 211 R CB 0.134 30.441 30.300 0.011 0.000 0.839 211 R HN 0.375 nan 8.270 nan 0.000 0.429 212 S N -0.079 115.658 115.700 0.062 0.000 2.502 212 S HA 0.460 4.930 4.470 -0.000 0.000 0.304 212 S C -1.040 173.668 174.600 0.179 0.000 1.097 212 S CA -0.773 57.507 58.200 0.133 0.000 1.045 212 S CB 1.756 65.096 63.200 0.233 0.000 1.019 212 S HN -0.040 nan 8.310 nan 0.000 0.481 213 V N 5.448 125.457 119.914 0.159 0.000 2.531 213 V HA 0.567 4.687 4.120 -0.000 0.000 0.301 213 V C -1.575 174.621 176.094 0.170 0.000 1.034 213 V CA -0.631 61.777 62.300 0.180 0.000 0.865 213 V CB 1.273 33.150 31.823 0.090 0.000 0.995 213 V HN 0.879 nan 8.190 nan 0.000 0.424 214 Y N 2.445 122.796 120.300 0.085 0.000 2.462 214 Y HA 0.693 5.243 4.550 -0.000 0.000 0.346 214 Y C -0.139 175.805 175.900 0.074 0.000 0.976 214 Y CA -1.073 57.077 58.100 0.084 0.000 1.044 214 Y CB 2.430 40.953 38.460 0.105 0.000 1.230 214 Y HN 0.356 nan 8.280 nan 0.000 0.455 215 V N 2.806 122.820 119.914 0.167 0.000 2.326 215 V HA 0.499 4.619 4.120 -0.000 0.000 0.281 215 V C -0.204 175.935 176.094 0.074 0.000 1.015 215 V CA -0.475 61.877 62.300 0.087 0.000 0.823 215 V CB 1.375 33.220 31.823 0.036 0.000 1.009 215 V HN 0.853 nan 8.190 nan 0.000 0.436 216 T N 3.056 117.652 114.554 0.071 0.000 2.916 216 T HA 0.679 5.029 4.350 -0.000 0.000 0.292 216 T C 0.281 174.984 174.700 0.005 0.000 1.055 216 T CA 0.168 62.305 62.100 0.061 0.000 1.009 216 T CB 1.922 70.863 68.868 0.122 0.000 1.118 216 T HN 0.828 nan 8.240 nan 0.000 0.497 217 T N 0.697 115.248 114.554 -0.005 0.000 2.891 217 T HA 0.327 4.677 4.350 -0.000 0.000 0.294 217 T C 1.476 176.165 174.700 -0.018 0.000 1.065 217 T CA 0.024 62.102 62.100 -0.037 0.000 0.936 217 T CB -0.293 68.542 68.868 -0.055 0.000 1.415 217 T HN 0.512 nan 8.240 nan 0.000 0.572 218 T N 0.717 115.258 114.554 -0.022 0.000 2.777 218 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 218 T C 1.585 176.304 174.700 0.032 0.000 1.040 218 T CA 1.122 63.239 62.100 0.029 0.000 1.141 218 T CB -0.205 68.729 68.868 0.109 0.000 0.868 218 T HN 0.415 nan 8.240 nan 0.000 0.444 219 M N -0.080 119.533 119.600 0.023 0.000 2.338 219 M HA 0.322 4.801 4.480 -0.000 0.000 0.276 219 M C 1.259 177.556 176.300 -0.005 0.000 1.057 219 M CA 0.007 55.313 55.300 0.010 0.000 1.079 219 M CB -0.436 32.203 32.600 0.065 0.000 1.547 219 M HN 0.110 nan 8.290 nan 0.000 0.549 220 G N 2.543 111.355 108.800 0.020 0.000 2.507 220 G HA2 0.475 4.435 3.960 -0.000 0.000 0.271 220 G HA3 0.475 4.435 3.960 -0.000 0.000 0.271 220 G C -2.431 172.517 174.900 0.078 0.000 1.189 220 G CA -0.780 44.366 45.100 0.076 0.000 0.859 220 G HN 0.045 nan 8.290 nan 0.000 0.542 221 P HA 0.137 nan 4.420 nan 0.000 0.288 221 P C -0.004 177.364 177.300 0.113 0.000 1.291 221 P CA -0.190 63.010 63.100 0.166 0.000 0.766 221 P CB 0.662 32.553 31.700 0.317 0.000 1.242 222 S N -1.793 113.997 115.700 0.151 0.000 2.568 222 S HA 0.597 5.067 4.470 -0.000 0.000 0.302 222 S C -0.468 174.234 174.600 0.170 0.000 1.082 222 S CA -0.776 57.541 58.200 0.194 0.000 1.009 222 S CB 1.133 64.526 63.200 0.323 0.000 1.069 222 S HN 0.226 nan 8.310 nan 0.000 0.500 223 V N 1.959 121.898 119.914 0.041 0.000 2.555 223 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 223 V C 0.297 176.248 176.094 -0.239 0.000 1.038 223 V CA -0.913 61.295 62.300 -0.154 0.000 0.887 223 V CB 1.681 33.299 31.823 -0.342 0.000 0.991 223 V HN 0.954 nan 8.190 nan 0.000 0.434 224 R N 3.854 124.128 120.500 -0.378 0.000 2.351 224 R HA 0.434 4.774 4.340 -0.000 0.000 0.318 224 R C -0.988 175.244 176.300 -0.112 0.000 1.055 224 R CA -0.197 55.609 56.100 -0.489 0.000 0.968 224 R CB 0.206 30.231 30.300 -0.458 0.000 0.974 224 R HN 0.688 nan 8.270 nan 0.000 0.439 225 I N 0.961 121.482 120.570 -0.082 0.000 2.608 225 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 225 I C -0.593 175.541 176.117 0.029 0.000 1.049 225 I CA -1.221 60.094 61.300 0.026 0.000 1.063 225 I CB 1.780 39.809 38.000 0.049 0.000 1.248 225 I HN 0.308 nan 8.210 nan 0.000 0.424 226 N N 6.316 125.044 118.700 0.047 0.000 2.406 226 N HA 0.322 5.062 4.740 -0.000 0.000 0.265 226 N C -1.826 173.747 175.510 0.106 0.000 1.203 226 N CA -1.608 51.478 53.050 0.060 0.000 0.945 226 N CB 0.699 39.213 38.487 0.045 0.000 1.165 226 N HN 0.514 nan 8.380 nan 0.000 0.485 227 P HA 0.007 nan 4.420 nan 0.000 0.263 227 P C -0.484 176.928 177.300 0.187 0.000 1.386 227 P CA 0.669 63.863 63.100 0.157 0.000 0.797 227 P CB 0.136 31.923 31.700 0.146 0.000 1.381 228 H N -1.601 117.481 119.070 0.020 0.000 3.233 228 H HA 0.194 4.750 4.556 -0.000 0.000 0.263 228 H C 0.908 176.246 175.328 0.016 0.000 1.168 228 H CA 0.161 56.220 56.048 0.018 0.000 1.159 228 H CB 0.743 30.515 29.762 0.016 0.000 1.593 228 H HN 0.179 nan 8.280 nan 0.000 0.580 229 S N 0.000 115.768 115.700 0.114 0.000 2.498 229 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 229 S CA 0.000 58.241 58.200 0.068 0.000 1.107 229 S CB 0.000 63.236 63.200 0.060 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517