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 3pyn_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 0.000 177.279 177.300 -0.034 0.000 1.155 2 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 3 I N 0.425 120.974 120.570 -0.034 0.000 2.618 3 I HA 0.377 4.547 4.170 -0.000 0.000 0.284 3 I C 0.642 176.746 176.117 -0.023 0.000 1.146 3 I CA -0.285 60.999 61.300 -0.027 0.000 1.425 3 I CB 0.342 38.325 38.000 -0.030 0.000 1.383 3 I HN 0.375 nan 8.210 nan 0.000 0.562 4 T N 3.372 117.916 114.554 -0.018 0.000 2.799 4 T HA 0.106 4.456 4.350 -0.000 0.000 0.296 4 T C 1.259 175.951 174.700 -0.013 0.000 0.947 4 T CA -0.800 61.292 62.100 -0.014 0.000 1.141 4 T CB 1.058 69.920 68.868 -0.010 0.000 0.891 4 T HN 0.851 nan 8.240 nan 0.000 0.533 5 K N 3.340 123.732 120.400 -0.013 0.000 2.228 5 K HA -0.275 4.045 4.320 -0.000 0.000 0.205 5 K C 1.505 178.100 176.600 -0.009 0.000 1.045 5 K CA 1.832 58.112 56.287 -0.012 0.000 0.931 5 K CB -0.461 32.032 32.500 -0.011 0.000 0.727 5 K HN 0.883 nan 8.250 nan 0.000 0.458 6 E N 1.272 121.467 120.200 -0.007 0.000 2.001 6 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 6 E C 2.110 178.708 176.600 -0.003 0.000 1.002 6 E CA 1.339 57.737 56.400 -0.004 0.000 0.819 6 E CB -0.175 29.523 29.700 -0.003 0.000 0.769 6 E HN 0.518 nan 8.360 nan 0.000 0.454 7 E N 0.518 120.716 120.200 -0.003 0.000 2.204 7 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 7 E C 2.086 178.684 176.600 -0.003 0.000 0.990 7 E CA 1.007 57.407 56.400 -0.000 0.000 0.821 7 E CB -0.022 29.677 29.700 -0.001 0.000 0.750 7 E HN 0.161 nan 8.360 nan 0.000 0.477 8 K N 0.191 120.585 120.400 -0.009 0.000 2.020 8 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 8 K C 2.260 178.855 176.600 -0.008 0.000 1.050 8 K CA 1.783 58.061 56.287 -0.014 0.000 0.929 8 K CB 0.016 32.505 32.500 -0.017 0.000 0.714 8 K HN 0.091 nan 8.250 nan 0.000 0.443 9 Q N 0.577 120.374 119.800 -0.005 0.000 2.119 9 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 9 Q C 2.006 178.010 176.000 0.006 0.000 0.972 9 Q CA 1.359 57.161 55.803 -0.003 0.000 0.847 9 Q CB -0.105 28.631 28.738 -0.004 0.000 0.903 9 Q HN 0.382 nan 8.270 nan 0.000 0.433 10 K N 0.358 120.763 120.400 0.010 0.000 2.103 10 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 10 K C 1.867 178.493 176.600 0.044 0.000 1.048 10 K CA 1.208 57.508 56.287 0.020 0.000 0.930 10 K CB 0.189 32.700 32.500 0.018 0.000 0.716 10 K HN 0.005 nan 8.250 nan 0.000 0.444 11 V N 1.368 121.308 119.914 0.044 0.000 2.719 11 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 11 V C 2.142 178.300 176.094 0.106 0.000 1.065 11 V CA 1.107 63.455 62.300 0.081 0.000 1.086 11 V CB -0.274 31.555 31.823 0.009 0.000 0.700 11 V HN 0.305 nan 8.190 nan 0.000 0.467 12 I N -0.258 120.339 120.570 0.046 0.000 2.179 12 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 12 I C 2.763 178.900 176.117 0.034 0.000 1.088 12 I CA 1.285 62.603 61.300 0.032 0.000 1.357 12 I CB -0.426 37.569 38.000 -0.007 0.000 1.051 12 I HN 0.315 nan 8.210 nan 0.000 0.409 13 Q N 0.665 120.478 119.800 0.022 0.000 2.050 13 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 13 Q C 2.084 178.089 176.000 0.007 0.000 0.980 13 Q CA 1.348 57.152 55.803 0.001 0.000 0.840 13 Q CB -0.433 28.305 28.738 -0.000 0.000 0.898 13 Q HN 0.493 nan 8.270 nan 0.000 0.424 14 E N -0.429 119.806 120.200 0.059 0.000 2.209 14 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 14 E C -0.147 176.392 176.600 -0.101 0.000 0.993 14 E CA 0.619 57.038 56.400 0.031 0.000 0.819 14 E CB 0.045 29.849 29.700 0.173 0.000 0.745 14 E HN 0.167 nan 8.360 nan 0.000 0.477 15 F N -0.365 119.558 119.950 -0.045 0.000 2.513 15 F HA 0.508 5.035 4.527 -0.000 0.000 0.358 15 F C 0.177 175.933 175.800 -0.074 0.000 1.118 15 F CA -0.504 57.467 58.000 -0.047 0.000 1.037 15 F CB 1.537 40.514 39.000 -0.039 0.000 1.276 15 F HN -0.174 nan 8.300 nan 0.000 0.446 16 A N 2.777 125.592 122.820 -0.008 0.000 2.438 16 A HA 0.729 5.049 4.320 -0.000 0.000 0.301 16 A C -0.276 177.258 177.584 -0.084 0.000 1.101 16 A CA -0.933 51.050 52.037 -0.090 0.000 0.621 16 A CB 1.250 20.138 19.000 -0.186 0.000 1.350 16 A HN 0.441 nan 8.150 nan 0.000 0.496 17 R N -0.515 119.915 120.500 -0.117 0.000 2.521 17 R HA 0.396 4.736 4.340 -0.000 0.000 0.289 17 R C -0.551 175.881 176.300 0.220 0.000 0.936 17 R CA 0.773 56.920 56.100 0.078 0.000 1.089 17 R CB 0.016 30.445 30.300 0.216 0.000 1.348 17 R HN 1.097 nan 8.270 nan 0.000 0.536 18 F N -1.254 118.703 119.950 0.012 0.000 2.746 18 F HA 0.607 5.134 4.527 0.000 0.000 0.311 18 F C -3.172 172.635 175.800 0.012 0.000 1.135 18 F CA -2.792 55.214 58.000 0.009 0.000 0.954 18 F CB 0.223 39.229 39.000 0.011 0.000 1.276 18 F HN -0.316 nan 8.300 nan 0.000 0.440 19 P HA 0.331 nan 4.420 nan 0.000 0.264 19 P C 0.722 178.066 177.300 0.072 0.000 1.179 19 P CA 2.043 65.183 63.100 0.068 0.000 0.763 19 P CB 0.597 32.362 31.700 0.107 0.000 0.806 20 G N 3.012 111.800 108.800 -0.021 0.000 3.031 20 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.289 20 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.289 20 G C 0.188 174.971 174.900 -0.195 0.000 1.393 20 G CA 0.481 45.568 45.100 -0.022 0.000 1.010 20 G HN 0.714 nan 8.290 nan 0.000 0.579 21 D N 0.895 121.096 120.400 -0.332 0.000 2.692 21 D HA -0.144 4.496 4.640 -0.000 0.000 0.233 21 D C 1.178 177.352 176.300 -0.211 0.000 1.172 21 D CA 2.393 56.060 54.000 -0.556 0.000 0.636 21 D CB -1.473 38.575 40.800 -1.254 0.000 1.028 21 D HN 1.609 nan 8.370 nan 0.000 0.419 22 T N -0.962 113.547 114.554 -0.075 0.000 3.792 22 T HA 0.482 4.832 4.350 -0.000 0.000 0.233 22 T C 0.878 175.567 174.700 -0.018 0.000 0.860 22 T CA 0.102 62.179 62.100 -0.040 0.000 0.915 22 T CB 0.110 68.971 68.868 -0.012 0.000 1.216 22 T HN 0.808 nan 8.240 nan 0.000 0.664 23 G N -0.175 108.611 108.800 -0.024 0.000 2.936 23 G HA2 0.346 4.306 3.960 -0.000 0.000 0.227 23 G HA3 0.346 4.306 3.960 -0.000 0.000 0.227 23 G C -0.698 174.214 174.900 0.020 0.000 3.708 23 G CA -0.342 44.758 45.100 0.000 0.000 0.519 23 G HN 0.609 nan 8.290 nan 0.000 0.369 24 S N 0.219 115.930 115.700 0.018 0.000 2.634 24 S HA 0.769 5.239 4.470 -0.000 0.000 0.296 24 S C 1.960 176.597 174.600 0.063 0.000 1.104 24 S CA 0.894 59.127 58.200 0.054 0.000 0.920 24 S CB 1.431 64.665 63.200 0.056 0.000 1.111 24 S HN 1.446 nan 8.310 nan 0.000 0.493 25 T N 0.901 115.516 114.554 0.102 0.000 2.665 25 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 25 T C 1.308 176.067 174.700 0.099 0.000 1.035 25 T CA 1.797 63.970 62.100 0.123 0.000 1.151 25 T CB -0.845 68.156 68.868 0.222 0.000 0.862 25 T HN 0.702 nan 8.240 nan 0.000 0.438 26 E N 1.028 121.294 120.200 0.110 0.000 2.049 26 E HA -0.093 4.257 4.350 -0.000 0.000 0.198 26 E C 2.586 179.235 176.600 0.081 0.000 1.007 26 E CA 1.327 57.800 56.400 0.121 0.000 0.809 26 E CB -0.843 28.947 29.700 0.150 0.000 0.749 26 E HN 0.506 nan 8.360 nan 0.000 0.450 27 V N 1.818 121.767 119.914 0.058 0.000 2.270 27 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 27 V C 2.540 178.618 176.094 -0.027 0.000 1.043 27 V CA 1.955 64.265 62.300 0.017 0.000 1.014 27 V CB -0.701 31.122 31.823 -0.000 0.000 0.645 27 V HN 0.240 nan 8.190 nan 0.000 0.447 28 Q N -0.437 119.358 119.800 -0.010 0.000 2.112 28 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 28 Q C 2.348 178.325 176.000 -0.038 0.000 0.987 28 Q CA 1.983 57.774 55.803 -0.020 0.000 0.858 28 Q CB -0.511 28.225 28.738 -0.004 0.000 0.905 28 Q HN 0.527 nan 8.270 nan 0.000 0.420 29 V N 1.160 121.056 119.914 -0.030 0.000 2.219 29 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 29 V C 2.328 178.347 176.094 -0.124 0.000 1.053 29 V CA 2.121 64.390 62.300 -0.052 0.000 1.009 29 V CB -1.092 30.714 31.823 -0.027 0.000 0.636 29 V HN 0.483 nan 8.190 nan 0.000 0.445 30 A N -0.496 122.196 122.820 -0.213 0.000 1.940 30 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 30 A C 2.150 179.593 177.584 -0.234 0.000 1.176 30 A CA 2.253 54.068 52.037 -0.369 0.000 0.631 30 A CB -0.642 17.910 19.000 -0.747 0.000 0.814 30 A HN 0.510 nan 8.150 nan 0.000 0.446 31 L N -0.067 121.065 121.223 -0.152 0.000 1.989 31 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 31 L C 2.297 179.117 176.870 -0.084 0.000 1.071 31 L CA 1.943 56.724 54.840 -0.099 0.000 0.749 31 L CB -0.603 41.417 42.059 -0.064 0.000 0.890 31 L HN 0.412 nan 8.230 nan 0.000 0.431 32 L N -1.022 120.157 121.223 -0.074 0.000 2.017 32 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 32 L C 2.412 179.241 176.870 -0.068 0.000 1.073 32 L CA 1.858 56.662 54.840 -0.059 0.000 0.745 32 L CB -1.461 40.571 42.059 -0.046 0.000 0.894 32 L HN 0.293 nan 8.230 nan 0.000 0.432 33 T N 0.580 115.081 114.554 -0.088 0.000 2.680 33 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 33 T C 1.809 176.461 174.700 -0.080 0.000 1.033 33 T CA 1.866 63.912 62.100 -0.091 0.000 1.152 33 T CB -0.344 68.445 68.868 -0.132 0.000 0.859 33 T HN 0.134 nan 8.240 nan 0.000 0.452 34 L N 0.869 122.039 121.223 -0.089 0.000 2.005 34 L HA 0.109 4.449 4.340 -0.000 0.000 0.207 34 L C 2.542 179.383 176.870 -0.049 0.000 1.072 34 L CA 1.749 56.548 54.840 -0.069 0.000 0.744 34 L CB -0.508 41.508 42.059 -0.071 0.000 0.895 34 L HN 0.034 nan 8.230 nan 0.000 0.433 35 R N -0.575 119.895 120.500 -0.049 0.000 2.152 35 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 35 R C 2.290 178.569 176.300 -0.035 0.000 1.117 35 R CA 1.453 57.528 56.100 -0.041 0.000 0.981 35 R CB -0.289 29.985 30.300 -0.042 0.000 0.870 35 R HN 0.456 nan 8.270 nan 0.000 0.451 36 I N 0.822 121.369 120.570 -0.038 0.000 2.142 36 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 36 I C 1.609 177.713 176.117 -0.021 0.000 1.078 36 I CA 1.808 63.088 61.300 -0.033 0.000 1.343 36 I CB -0.374 37.603 38.000 -0.039 0.000 1.046 36 I HN 0.372 nan 8.210 nan 0.000 0.405 37 N N 0.074 118.760 118.700 -0.024 0.000 2.166 37 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 37 N C 1.975 177.485 175.510 0.001 0.000 1.019 37 N CA 0.677 53.719 53.050 -0.012 0.000 0.856 37 N CB -0.053 38.422 38.487 -0.020 0.000 0.993 37 N HN 0.279 nan 8.380 nan 0.000 0.426 38 R N 0.930 121.427 120.500 -0.005 0.000 2.073 38 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 38 R C 2.249 178.565 176.300 0.027 0.000 1.134 38 R CA 0.773 56.875 56.100 0.004 0.000 0.952 38 R CB -0.558 29.733 30.300 -0.015 0.000 0.850 38 R HN 0.259 nan 8.270 nan 0.000 0.433 39 L N 0.796 122.028 121.223 0.015 0.000 2.046 39 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 39 L C 2.349 179.275 176.870 0.093 0.000 1.077 39 L CA 1.779 56.646 54.840 0.044 0.000 0.747 39 L CB -0.913 41.151 42.059 0.008 0.000 0.896 39 L HN 0.176 nan 8.230 nan 0.000 0.432 40 S N -0.096 115.632 115.700 0.047 0.000 2.359 40 S HA -0.297 4.173 4.470 -0.000 0.000 0.222 40 S C 1.908 176.544 174.600 0.061 0.000 1.038 40 S CA 1.944 60.170 58.200 0.045 0.000 1.051 40 S CB -0.277 62.934 63.200 0.019 0.000 0.944 40 S HN 0.575 nan 8.310 nan 0.000 0.433 41 E N 0.503 120.737 120.200 0.057 0.000 2.097 41 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 41 E C 1.837 178.487 176.600 0.083 0.000 1.000 41 E CA 2.264 58.699 56.400 0.057 0.000 0.804 41 E CB -0.813 28.917 29.700 0.049 0.000 0.740 41 E HN 0.850 nan 8.360 nan 0.000 0.454 42 H N -0.109 118.969 119.070 0.014 0.000 2.390 42 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 42 H C 1.796 177.166 175.328 0.070 0.000 1.106 42 H CA 2.152 58.206 56.048 0.010 0.000 1.297 42 H CB -0.247 29.486 29.762 -0.049 0.000 1.375 42 H HN 0.269 nan 8.280 nan 0.000 0.509 43 L N -0.356 120.821 121.223 -0.077 0.000 2.217 43 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 43 L C 2.276 179.118 176.870 -0.047 0.000 1.107 43 L CA 0.905 55.691 54.840 -0.090 0.000 0.783 43 L CB -0.304 41.791 42.059 0.059 0.000 0.919 43 L HN 0.135 nan 8.230 nan 0.000 0.442 44 K N 0.190 120.583 120.400 -0.011 0.000 2.286 44 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 44 K C 1.797 178.384 176.600 -0.022 0.000 1.045 44 K CA 1.531 57.816 56.287 -0.004 0.000 0.935 44 K CB -0.140 32.367 32.500 0.011 0.000 0.737 44 K HN 0.427 nan 8.250 nan 0.000 0.460 45 V N -4.022 115.874 119.914 -0.030 0.000 3.151 45 V HA 0.170 4.290 4.120 -0.000 0.000 0.241 45 V C 0.170 176.172 176.094 -0.153 0.000 1.173 45 V CA 0.012 62.280 62.300 -0.052 0.000 1.154 45 V CB -0.206 31.629 31.823 0.020 0.000 0.898 45 V HN 0.022 nan 8.190 nan 0.000 0.473 46 H N 1.802 120.705 119.070 -0.277 0.000 2.726 46 H HA 0.472 5.028 4.556 -0.000 0.000 0.244 46 H C 0.916 176.101 175.328 -0.239 0.000 1.669 46 H CA -0.151 55.718 56.048 -0.298 0.000 1.293 46 H CB 0.508 29.951 29.762 -0.531 0.000 1.640 46 H HN 0.413 nan 8.280 nan 0.000 0.553 47 K N 0.906 121.236 120.400 -0.117 0.000 2.486 47 K HA -0.024 4.296 4.320 -0.000 0.000 0.194 47 K C 1.295 177.773 176.600 -0.203 0.000 1.033 47 K CA 0.499 56.720 56.287 -0.110 0.000 1.004 47 K CB 0.406 32.859 32.500 -0.078 0.000 0.798 47 K HN 0.217 nan 8.250 nan 0.000 0.495 48 K N 0.745 121.021 120.400 -0.206 0.000 2.262 48 K HA -0.027 4.293 4.320 -0.000 0.000 0.200 48 K C 0.362 176.726 176.600 -0.393 0.000 1.049 48 K CA 0.488 56.596 56.287 -0.298 0.000 0.979 48 K CB 0.036 32.458 32.500 -0.131 0.000 0.773 48 K HN 0.032 nan 8.250 nan 0.000 0.474 49 D N 1.751 122.055 120.400 -0.160 0.000 2.455 49 D HA -0.028 4.612 4.640 -0.000 0.000 0.234 49 D C 0.873 177.186 176.300 0.021 0.000 1.224 49 D CA 0.172 54.174 54.000 0.004 0.000 0.999 49 D CB 0.093 40.989 40.800 0.158 0.000 1.072 49 D HN 0.108 nan 8.370 nan 0.000 0.514 50 H N 2.200 121.386 119.070 0.194 0.000 2.395 50 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 50 H C 1.213 176.629 175.328 0.147 0.000 1.070 50 H CA 0.974 57.088 56.048 0.111 0.000 1.356 50 H CB 0.059 29.818 29.762 -0.005 0.000 1.401 50 H HN 0.577 nan 8.280 nan 0.000 0.524 51 H N 0.471 119.659 119.070 0.195 0.000 2.353 51 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 51 H C 2.428 177.829 175.328 0.122 0.000 1.103 51 H CA 1.728 57.857 56.048 0.136 0.000 1.293 51 H CB -0.036 29.782 29.762 0.092 0.000 1.372 51 H HN 0.151 nan 8.280 nan 0.000 0.501 52 S N -0.791 115.063 115.700 0.256 0.000 2.383 52 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 52 S C 1.898 176.594 174.600 0.160 0.000 1.026 52 S CA 1.231 59.533 58.200 0.171 0.000 0.981 52 S CB -0.321 62.981 63.200 0.170 0.000 0.818 52 S HN 0.599 nan 8.310 nan 0.000 0.472 53 H N 1.800 120.938 119.070 0.113 0.000 2.426 53 H HA -0.010 4.546 4.556 -0.000 0.000 0.298 53 H C 2.431 177.797 175.328 0.063 0.000 1.107 53 H CA 1.610 57.712 56.048 0.089 0.000 1.298 53 H CB 0.021 29.851 29.762 0.112 0.000 1.377 53 H HN 0.047 nan 8.280 nan 0.000 0.519 54 R N 0.186 120.792 120.500 0.177 0.000 2.083 54 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 54 R C 2.460 178.776 176.300 0.028 0.000 1.137 54 R CA 1.436 57.590 56.100 0.091 0.000 0.951 54 R CB -0.955 29.385 30.300 0.065 0.000 0.851 54 R HN 0.539 nan 8.270 nan 0.000 0.434 55 G N 1.261 110.081 108.800 0.033 0.000 2.408 55 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 55 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 55 G C 1.466 176.348 174.900 -0.030 0.000 1.150 55 G CA 0.624 45.728 45.100 0.007 0.000 0.776 55 G HN 0.346 nan 8.290 nan 0.000 0.542 56 L N 0.663 121.848 121.223 -0.063 0.000 2.012 56 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 56 L C 2.687 179.481 176.870 -0.126 0.000 1.073 56 L CA 1.504 56.277 54.840 -0.112 0.000 0.748 56 L CB -0.452 41.492 42.059 -0.192 0.000 0.891 56 L HN 0.219 nan 8.230 nan 0.000 0.431 57 L N -1.461 119.669 121.223 -0.155 0.000 2.083 57 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 57 L C 2.591 179.432 176.870 -0.048 0.000 1.083 57 L CA 1.689 56.468 54.840 -0.101 0.000 0.752 57 L CB -0.579 41.441 42.059 -0.064 0.000 0.899 57 L HN 0.367 nan 8.230 nan 0.000 0.433 58 M N -1.007 118.572 119.600 -0.035 0.000 2.086 58 M HA -0.224 4.256 4.480 -0.000 0.000 0.261 58 M C 2.432 178.718 176.300 -0.022 0.000 1.067 58 M CA 1.853 57.141 55.300 -0.020 0.000 1.116 58 M CB -0.338 32.256 32.600 -0.011 0.000 1.348 58 M HN 0.240 nan 8.290 nan 0.000 0.407 59 M N -0.398 119.184 119.600 -0.030 0.000 2.117 59 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 59 M C 2.135 178.418 176.300 -0.028 0.000 1.065 59 M CA 1.273 56.556 55.300 -0.029 0.000 1.114 59 M CB -0.531 32.048 32.600 -0.034 0.000 1.361 59 M HN 0.134 nan 8.290 nan 0.000 0.408 60 V N 0.126 120.019 119.914 -0.035 0.000 2.427 60 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 60 V C 2.581 178.668 176.094 -0.012 0.000 1.051 60 V CA 1.989 64.273 62.300 -0.027 0.000 1.048 60 V CB -1.699 30.102 31.823 -0.036 0.000 0.666 60 V HN 0.617 nan 8.190 nan 0.000 0.456 61 G N -0.603 108.189 108.800 -0.013 0.000 2.459 61 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.217 61 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.217 61 G C 1.517 176.419 174.900 0.004 0.000 1.183 61 G CA 1.152 46.251 45.100 -0.002 0.000 0.776 61 G HN 0.480 nan 8.290 nan 0.000 0.552 62 Q N 0.455 120.255 119.800 -0.001 0.000 2.096 62 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 62 Q C 2.493 178.500 176.000 0.011 0.000 0.982 62 Q CA 1.858 57.662 55.803 0.002 0.000 0.850 62 Q CB -0.448 28.286 28.738 -0.006 0.000 0.901 62 Q HN 0.529 nan 8.270 nan 0.000 0.422 63 R N -0.026 120.477 120.500 0.005 0.000 2.133 63 R HA -0.242 4.098 4.340 -0.000 0.000 0.247 63 R C 2.300 178.622 176.300 0.037 0.000 1.151 63 R CA 1.940 58.047 56.100 0.012 0.000 0.971 63 R CB -0.299 30.000 30.300 -0.003 0.000 0.866 63 R HN 0.314 nan 8.270 nan 0.000 0.447 64 R N 0.089 120.611 120.500 0.037 0.000 2.062 64 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 64 R C 2.295 178.634 176.300 0.065 0.000 1.136 64 R CA 1.612 57.745 56.100 0.054 0.000 0.948 64 R CB -0.173 30.150 30.300 0.039 0.000 0.845 64 R HN 0.086 nan 8.270 nan 0.000 0.430 65 R N 0.432 120.962 120.500 0.049 0.000 2.133 65 R HA -0.180 4.160 4.340 -0.000 0.000 0.245 65 R C 2.197 178.551 176.300 0.091 0.000 1.137 65 R CA 1.802 57.934 56.100 0.054 0.000 0.947 65 R CB -0.903 29.415 30.300 0.030 0.000 0.865 65 R HN 0.201 nan 8.270 nan 0.000 0.437 66 L N -0.032 121.246 121.223 0.091 0.000 2.017 66 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 66 L C 2.174 179.159 176.870 0.193 0.000 1.073 66 L CA 1.627 56.551 54.840 0.139 0.000 0.745 66 L CB -0.677 41.441 42.059 0.099 0.000 0.894 66 L HN 0.166 nan 8.230 nan 0.000 0.432 67 L N -1.589 119.736 121.223 0.170 0.000 2.141 67 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 67 L C 2.794 179.746 176.870 0.136 0.000 1.094 67 L CA 0.571 55.559 54.840 0.247 0.000 0.763 67 L CB -0.540 41.706 42.059 0.312 0.000 0.908 67 L HN 0.237 nan 8.230 nan 0.000 0.437 68 R N -0.095 120.461 120.500 0.093 0.000 2.082 68 R HA -0.237 4.103 4.340 -0.000 0.000 0.234 68 R C 2.261 178.581 176.300 0.034 0.000 1.136 68 R CA 2.041 58.160 56.100 0.031 0.000 0.935 68 R CB -1.043 29.290 30.300 0.056 0.000 0.842 68 R HN 0.330 nan 8.270 nan 0.000 0.430 69 Y N 1.371 121.669 120.300 -0.003 0.000 2.181 69 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 69 Y C 2.167 178.070 175.900 0.005 0.000 1.146 69 Y CA 1.473 59.574 58.100 0.000 0.000 1.164 69 Y CB -0.477 37.992 38.460 0.015 0.000 0.982 69 Y HN 0.030 nan 8.280 nan 0.000 0.515 70 L N 0.809 122.006 121.223 -0.044 0.000 2.046 70 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 70 L C 2.494 179.275 176.870 -0.148 0.000 1.077 70 L CA 2.294 57.084 54.840 -0.084 0.000 0.747 70 L CB -1.080 41.084 42.059 0.175 0.000 0.896 70 L HN 0.465 nan 8.230 nan 0.000 0.432 71 Q N -0.750 118.908 119.800 -0.237 0.000 2.123 71 Q HA -0.228 4.112 4.340 -0.000 0.000 0.199 71 Q C 2.431 178.259 176.000 -0.286 0.000 0.966 71 Q CA 1.305 56.837 55.803 -0.451 0.000 0.845 71 Q CB -0.106 28.098 28.738 -0.890 0.000 0.907 71 Q HN 0.502 nan 8.270 nan 0.000 0.439 72 R N -0.148 120.207 120.500 -0.242 0.000 2.189 72 R HA -0.154 4.186 4.340 -0.000 0.000 0.223 72 R C 1.685 177.859 176.300 -0.210 0.000 1.092 72 R CA 1.429 57.419 56.100 -0.183 0.000 0.989 72 R CB 0.201 30.431 30.300 -0.116 0.000 0.876 72 R HN 0.168 nan 8.270 nan 0.000 0.457 73 E N 0.316 120.321 120.200 -0.326 0.000 2.052 73 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 73 E C -0.567 175.925 176.600 -0.181 0.000 0.958 73 E CA 0.911 57.120 56.400 -0.318 0.000 0.835 73 E CB 0.294 29.635 29.700 -0.598 0.000 0.811 73 E HN 0.078 nan 8.360 nan 0.000 0.462 74 D N 0.011 120.317 120.400 -0.157 0.000 2.440 74 D HA 0.197 4.837 4.640 -0.000 0.000 0.252 74 D C -2.071 174.214 176.300 -0.025 0.000 1.180 74 D CA -2.346 51.614 54.000 -0.067 0.000 0.894 74 D CB 1.775 42.556 40.800 -0.031 0.000 1.111 74 D HN -0.016 nan 8.370 nan 0.000 0.544 75 P HA -0.093 nan 4.420 nan 0.000 0.223 75 P C 0.990 178.343 177.300 0.089 0.000 1.151 75 P CA 0.556 63.659 63.100 0.006 0.000 0.787 75 P CB 0.836 32.520 31.700 -0.026 0.000 0.788 76 E N 1.629 121.863 120.200 0.057 0.000 2.015 76 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 76 E C 2.277 178.921 176.600 0.074 0.000 0.991 76 E CA 1.391 57.825 56.400 0.057 0.000 0.802 76 E CB -0.548 29.171 29.700 0.031 0.000 0.759 76 E HN 0.224 nan 8.360 nan 0.000 0.447 77 R N -0.728 119.817 120.500 0.075 0.000 2.236 77 R HA -0.066 4.274 4.340 -0.000 0.000 0.208 77 R C 2.214 178.575 176.300 0.101 0.000 1.036 77 R CA 0.997 57.141 56.100 0.072 0.000 1.001 77 R CB -0.725 29.613 30.300 0.063 0.000 0.896 77 R HN 0.268 nan 8.270 nan 0.000 0.464 78 Y N 2.292 122.598 120.300 0.010 0.000 2.133 78 Y HA -0.160 4.390 4.550 0.000 0.000 0.287 78 Y C 2.531 178.444 175.900 0.021 0.000 1.134 78 Y CA 1.706 59.815 58.100 0.014 0.000 1.133 78 Y CB -0.116 38.342 38.460 -0.003 0.000 0.987 78 Y HN -0.032 nan 8.280 nan 0.000 0.502 79 R N 1.038 121.614 120.500 0.128 0.000 2.127 79 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 79 R C 2.094 178.367 176.300 -0.045 0.000 1.134 79 R CA 1.593 57.711 56.100 0.029 0.000 0.975 79 R CB -0.919 29.439 30.300 0.097 0.000 0.865 79 R HN 0.500 nan 8.270 nan 0.000 0.447 80 A N -0.146 122.664 122.820 -0.018 0.000 1.898 80 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 80 A C 1.942 179.516 177.584 -0.018 0.000 1.183 80 A CA 1.016 53.046 52.037 -0.013 0.000 0.622 80 A CB -0.542 18.461 19.000 0.005 0.000 0.824 80 A HN 0.333 nan 8.150 nan 0.000 0.444 81 L N -0.044 121.160 121.223 -0.033 0.000 2.093 81 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 81 L C 2.082 178.908 176.870 -0.073 0.000 1.085 81 L CA 1.491 56.337 54.840 0.009 0.000 0.755 81 L CB -0.415 41.651 42.059 0.011 0.000 0.904 81 L HN 0.469 nan 8.230 nan 0.000 0.435 82 I N -0.388 120.041 120.570 -0.234 0.000 2.226 82 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 82 I C 2.310 178.364 176.117 -0.106 0.000 1.100 82 I CA 1.912 63.071 61.300 -0.235 0.000 1.374 82 I CB -0.372 37.396 38.000 -0.386 0.000 1.057 82 I HN 0.572 nan 8.210 nan 0.000 0.413 83 E N 1.032 121.188 120.200 -0.074 0.000 2.106 83 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 83 E C 1.982 178.587 176.600 0.009 0.000 0.984 83 E CA 1.083 57.466 56.400 -0.027 0.000 0.806 83 E CB 0.003 29.692 29.700 -0.018 0.000 0.750 83 E HN 0.482 nan 8.360 nan 0.000 0.458 84 K N -0.172 120.256 120.400 0.047 0.000 2.504 84 K HA -0.014 4.306 4.320 -0.000 0.000 0.195 84 K C 1.536 178.210 176.600 0.123 0.000 1.036 84 K CA 0.467 56.833 56.287 0.131 0.000 0.984 84 K CB 0.274 32.929 32.500 0.258 0.000 0.788 84 K HN 0.257 nan 8.250 nan 0.000 0.488 85 L N -1.034 120.205 121.223 0.028 0.000 2.878 85 L HA 0.216 4.556 4.340 -0.000 0.000 0.253 85 L C 0.438 177.288 176.870 -0.035 0.000 1.135 85 L CA -0.258 54.562 54.840 -0.034 0.000 0.943 85 L CB 0.774 42.773 42.059 -0.100 0.000 1.307 85 L HN 0.166 nan 8.230 nan 0.000 0.545 86 G N 2.874 111.658 108.800 -0.026 0.000 2.392 86 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.256 86 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.256 86 G C -0.292 174.589 174.900 -0.030 0.000 0.920 86 G CA 0.753 45.838 45.100 -0.024 0.000 1.316 86 G HN 0.455 nan 8.290 nan 0.000 0.416 87 I N -3.228 117.319 120.570 -0.039 0.000 3.493 87 I HA 0.855 5.025 4.170 -0.000 0.000 0.315 87 I C 0.376 176.480 176.117 -0.022 0.000 1.202 87 I CA -1.805 59.476 61.300 -0.031 0.000 0.943 87 I CB 1.393 39.369 38.000 -0.039 0.000 1.349 87 I HN 0.214 nan 8.210 nan 0.000 0.480 88 R N 0.968 121.467 120.500 -0.002 0.000 2.983 88 R HA -0.078 4.262 4.340 -0.000 0.000 0.272 88 R C -0.405 175.905 176.300 0.018 0.000 0.926 88 R CA 0.788 56.900 56.100 0.020 0.000 0.667 88 R CB -1.927 28.393 30.300 0.034 0.000 1.540 88 R HN 1.158 nan 8.270 nan 0.000 0.467 89 G N 0.000 108.809 108.800 0.015 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.108 45.100 0.014 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925