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 1c54_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.380 176.300 0.133 0.000 2.045 1 D CA 0.000 54.048 54.000 0.080 0.000 0.868 1 D CB 0.000 40.850 40.800 0.083 0.000 0.688 2 V N -0.732 119.291 119.914 0.182 0.000 2.872 2 V HA -0.122 nan 4.120 nan 0.000 0.302 2 V C 0.837 177.055 176.094 0.207 0.000 1.166 2 V CA 1.214 63.676 62.300 0.271 0.000 1.298 2 V CB -0.049 31.998 31.823 0.373 0.000 0.894 2 V HN 0.311 8.606 8.190 0.174 0.000 0.509 3 S N 5.097 120.921 115.700 0.208 0.000 2.720 3 S HA -0.079 nan 4.470 nan 0.000 0.222 3 S C -0.647 174.031 174.600 0.130 0.000 0.958 3 S CA 0.491 58.780 58.200 0.147 0.000 0.943 3 S CB -0.081 63.197 63.200 0.131 0.000 0.779 3 S HN 0.337 8.799 8.310 0.253 0.000 0.526 4 G N 0.013 108.902 108.800 0.149 0.000 2.525 4 G HA2 -0.298 nan 3.960 nan 0.000 0.685 4 G HA3 -0.298 nan 3.960 nan 0.000 0.685 4 G C -1.875 173.099 174.900 0.122 0.000 1.290 4 G CA -0.588 44.583 45.100 0.118 0.000 0.915 4 G HN -0.578 7.712 8.290 0.188 0.113 0.548 5 T N -0.017 114.586 114.554 0.082 0.000 2.788 5 T HA 0.311 nan 4.350 nan 0.000 0.280 5 T C -0.666 174.062 174.700 0.047 0.000 0.984 5 T CA -0.019 62.115 62.100 0.058 0.000 0.972 5 T CB 1.029 69.913 68.868 0.026 0.000 1.039 5 T HN 0.115 8.395 8.240 0.067 0.000 0.530 6 V N 2.439 122.365 119.914 0.019 0.000 2.532 6 V HA 0.330 nan 4.120 nan 0.000 0.294 6 V C -0.951 175.116 176.094 -0.046 0.000 1.036 6 V CA -0.814 61.481 62.300 -0.008 0.000 0.876 6 V CB 2.996 34.816 31.823 -0.005 0.000 1.012 6 V HN 0.755 8.849 8.190 0.011 0.102 0.432 7 c N 8.606 127.182 118.600 -0.040 0.000 2.437 7 c HA -0.063 nan 4.570 nan 0.000 0.399 7 c C 1.726 175.769 174.090 -0.078 0.000 1.478 7 c CA 0.690 56.989 56.329 -0.049 0.000 1.538 7 c CB -1.705 40.783 42.510 -0.038 0.000 2.506 7 c HN 0.682 8.897 8.230 -0.026 0.000 0.603 8 L N 6.138 127.314 121.223 -0.078 0.000 2.127 8 L HA -0.414 nan 4.340 nan 0.000 0.211 8 L C 1.713 178.525 176.870 -0.097 0.000 1.089 8 L CA 3.058 57.839 54.840 -0.098 0.000 0.757 8 L CB -0.232 41.778 42.059 -0.081 0.000 0.899 8 L HN 0.686 8.828 8.230 -0.064 0.050 0.434 9 S N -1.756 113.900 115.700 -0.073 0.000 2.423 9 S HA -0.255 nan 4.470 nan 0.000 0.231 9 S C 0.606 175.165 174.600 -0.068 0.000 1.014 9 S CA 2.292 60.455 58.200 -0.063 0.000 0.965 9 S CB -0.248 62.924 63.200 -0.046 0.000 0.785 9 S HN 0.170 8.429 8.310 -0.063 0.014 0.495 10 A N 0.183 122.958 122.820 -0.075 0.000 2.067 10 A HA -0.062 nan 4.320 nan 0.000 0.217 10 A C -0.488 177.024 177.584 -0.119 0.000 1.156 10 A CA 0.715 52.706 52.037 -0.076 0.000 0.683 10 A CB 0.442 19.405 19.000 -0.062 0.000 0.808 10 A HN -0.296 7.612 8.150 -0.079 0.195 0.455 11 L N 0.196 121.315 121.223 -0.174 0.000 2.421 11 L HA 0.202 nan 4.340 nan 0.000 0.263 11 L C -1.691 175.075 176.870 -0.173 0.000 1.122 11 L CA -2.336 52.342 54.840 -0.269 0.000 0.804 11 L CB 0.245 42.074 42.059 -0.384 0.000 1.150 11 L HN -0.425 7.535 8.230 -0.153 0.178 0.457 12 P HA 0.228 nan 4.420 nan 0.000 0.273 12 P C -1.362 175.893 177.300 -0.075 0.000 1.250 12 P CA -1.819 61.234 63.100 -0.077 0.000 0.793 12 P CB -0.666 31.017 31.700 -0.028 0.000 1.011 13 P HA -0.089 nan 4.420 nan 0.000 0.230 13 P C -0.330 176.938 177.300 -0.054 0.000 1.158 13 P CA 1.988 65.056 63.100 -0.053 0.000 0.769 13 P CB -0.132 31.542 31.700 -0.043 0.000 0.807 14 E N -4.059 116.113 120.200 -0.047 0.000 2.474 14 E HA -0.012 nan 4.350 nan 0.000 0.194 14 E C 0.061 176.643 176.600 -0.030 0.000 1.041 14 E CA 0.481 56.852 56.400 -0.048 0.000 0.874 14 E CB -1.329 28.341 29.700 -0.050 0.000 0.914 14 E HN 0.141 8.434 8.360 -0.039 0.044 0.498 15 A N 0.430 123.229 122.820 -0.035 0.000 1.903 15 A HA -0.054 nan 4.320 nan 0.000 0.213 15 A C 1.764 179.320 177.584 -0.047 0.000 1.185 15 A CA 2.747 54.765 52.037 -0.031 0.000 0.628 15 A CB -0.496 18.402 19.000 -0.171 0.000 0.830 15 A HN -0.268 7.671 8.150 -0.058 0.176 0.446 16 T N 0.111 114.621 114.554 -0.073 0.000 2.849 16 T HA -0.356 nan 4.350 nan 0.000 0.270 16 T C 1.211 175.863 174.700 -0.079 0.000 1.066 16 T CA 4.690 66.744 62.100 -0.077 0.000 1.130 16 T CB -0.738 68.084 68.868 -0.078 0.000 0.864 16 T HN -0.415 7.775 8.240 -0.082 0.000 0.481 17 D N -0.245 120.112 120.400 -0.073 0.000 2.103 17 D HA -0.297 nan 4.640 nan 0.000 0.190 17 D C 1.932 178.169 176.300 -0.105 0.000 0.997 17 D CA 3.893 57.840 54.000 -0.088 0.000 0.833 17 D CB -0.383 40.371 40.800 -0.076 0.000 0.961 17 D HN 0.080 8.277 8.370 -0.062 0.135 0.447 18 T N 2.206 116.734 114.554 -0.044 0.000 2.635 18 T HA -0.290 nan 4.350 nan 0.000 0.267 18 T C 2.377 177.011 174.700 -0.110 0.000 1.040 18 T CA 4.421 66.515 62.100 -0.010 0.000 1.156 18 T CB -0.501 68.436 68.868 0.116 0.000 0.863 18 T HN -0.491 7.743 8.240 -0.010 0.000 0.430 19 L N -0.226 120.944 121.223 -0.088 0.000 2.079 19 L HA -0.518 nan 4.340 nan 0.000 0.210 19 L C 2.032 178.807 176.870 -0.160 0.000 1.081 19 L CA 3.286 58.057 54.840 -0.115 0.000 0.752 19 L CB -1.075 40.933 42.059 -0.086 0.000 0.896 19 L HN -0.612 7.587 8.230 -0.051 0.000 0.433 20 N N -0.198 118.400 118.700 -0.170 0.000 2.216 20 N HA -0.175 nan 4.740 nan 0.000 0.183 20 N C 2.461 177.790 175.510 -0.301 0.000 1.017 20 N CA 3.188 56.121 53.050 -0.194 0.000 0.861 20 N CB 0.085 38.471 38.487 -0.168 0.000 0.986 20 N HN -0.044 8.145 8.380 -0.148 0.102 0.428 21 L N -0.261 120.700 121.223 -0.435 0.000 2.156 21 L HA -0.290 nan 4.340 nan 0.000 0.208 21 L C 2.351 178.774 176.870 -0.746 0.000 1.095 21 L CA 3.375 57.685 54.840 -0.884 0.000 0.770 21 L CB -0.156 41.132 42.059 -1.286 0.000 0.914 21 L HN 0.174 8.098 8.230 -0.352 0.094 0.439 22 I N -0.025 120.290 120.570 -0.424 0.000 2.353 22 I HA -0.435 nan 4.170 nan 0.000 0.248 22 I C 1.354 177.349 176.117 -0.203 0.000 1.119 22 I CA 3.660 64.779 61.300 -0.301 0.000 1.417 22 I CB -0.061 37.737 38.000 -0.337 0.000 1.078 22 I HN 0.535 8.413 8.210 -0.368 0.111 0.421 23 A N -0.988 121.714 122.820 -0.196 0.000 1.897 23 A HA -0.174 nan 4.320 nan 0.000 0.215 23 A C 1.325 178.827 177.584 -0.136 0.000 1.181 23 A CA 2.412 54.363 52.037 -0.143 0.000 0.620 23 A CB 0.091 19.015 19.000 -0.128 0.000 0.821 23 A HN 0.157 8.070 8.150 -0.218 0.107 0.443 24 S N -2.112 113.481 115.700 -0.179 0.000 2.605 24 S HA -0.055 nan 4.470 nan 0.000 0.217 24 S C -0.739 173.766 174.600 -0.159 0.000 0.958 24 S CA 0.025 58.130 58.200 -0.160 0.000 0.919 24 S CB 0.450 63.543 63.200 -0.179 0.000 0.780 24 S HN 0.212 8.258 8.310 -0.230 0.127 0.507 25 D N -0.911 119.396 120.400 -0.154 0.000 2.706 25 D HA -0.293 nan 4.640 nan 0.000 0.230 25 D C -0.410 175.891 176.300 0.000 0.000 1.184 25 D CA 0.586 54.567 54.000 -0.031 0.000 0.628 25 D CB -1.113 39.696 40.800 0.014 0.000 1.019 25 D HN 0.048 8.118 8.370 -0.175 0.195 0.415 26 G N -1.979 106.575 108.800 -0.410 0.000 2.660 26 G HA2 -0.245 nan 3.960 nan 0.000 0.215 26 G HA3 -0.245 nan 3.960 nan 0.000 0.215 26 G C -2.456 172.306 174.900 -0.229 0.000 1.345 26 G CA -0.598 44.233 45.100 -0.448 0.000 0.877 26 G HN -0.071 7.615 8.290 -0.776 0.138 0.549 27 P HA 0.192 nan 4.420 nan 0.000 0.279 27 P C -1.821 175.487 177.300 0.013 0.000 1.239 27 P CA -0.423 62.702 63.100 0.041 0.000 0.789 27 P CB 0.554 32.291 31.700 0.061 0.000 0.933 28 F N 3.115 123.091 119.950 0.042 0.000 2.394 28 F HA 0.294 nan 4.527 nan 0.000 0.340 28 F C -0.241 175.610 175.800 0.086 0.000 1.105 28 F CA -2.596 55.444 58.000 0.067 0.000 1.124 28 F CB -0.353 38.714 39.000 0.112 0.000 1.145 28 F HN 0.100 8.788 8.300 0.646 0.000 0.505 29 P HA -0.188 nan 4.420 nan 0.000 0.213 29 P C -1.319 176.171 177.300 0.316 0.000 1.176 29 P CA 0.890 64.119 63.100 0.216 0.000 0.894 29 P CB 0.147 31.926 31.700 0.132 0.000 0.771 30 Y N -0.862 119.517 120.300 0.132 0.000 2.607 30 Y HA -0.079 nan 4.550 nan 0.000 0.348 30 Y C 1.153 177.106 175.900 0.088 0.000 1.261 30 Y CA -0.148 58.012 58.100 0.100 0.000 1.480 30 Y CB 0.201 38.722 38.460 0.101 0.000 1.358 30 Y HN -0.503 8.010 8.280 0.388 0.000 0.630 31 S N -0.828 114.919 115.700 0.077 0.000 2.481 31 S HA -0.189 nan 4.470 nan 0.000 0.231 31 S C -0.604 174.008 174.600 0.021 0.000 0.996 31 S CA 1.231 59.442 58.200 0.019 0.000 0.942 31 S CB 0.219 63.388 63.200 -0.051 0.000 0.768 31 S HN 0.111 8.352 8.310 -0.114 0.000 0.520 32 Q N 0.202 120.052 119.800 0.084 0.000 2.423 32 Q HA -0.015 nan 4.340 nan 0.000 0.235 32 Q C -1.974 174.047 176.000 0.034 0.000 1.100 32 Q CA 0.033 55.871 55.803 0.058 0.000 0.908 32 Q CB -0.101 28.712 28.738 0.126 0.000 1.312 32 Q HN -0.320 7.996 8.270 0.185 0.065 0.497 33 D N 1.148 121.459 120.400 -0.148 0.000 2.720 33 D HA -0.013 nan 4.640 nan 0.000 0.230 33 D C -0.597 175.467 176.300 -0.393 0.000 1.057 33 D CA 0.149 53.926 54.000 -0.373 0.000 0.793 33 D CB 1.538 41.850 40.800 -0.812 0.000 2.805 33 D HN -0.461 7.824 8.370 -0.142 0.000 0.464 34 G N -0.809 107.780 108.800 -0.352 0.000 2.203 34 G HA2 -0.431 nan 3.960 nan 0.000 0.231 34 G HA3 -0.431 nan 3.960 nan 0.000 0.231 34 G C -1.241 173.607 174.900 -0.086 0.000 1.058 34 G CA 0.456 45.462 45.100 -0.157 0.000 0.781 34 G HN 0.352 8.319 8.290 -0.539 0.000 0.496 35 V N -6.723 113.120 119.914 -0.117 0.000 2.925 35 V HA 0.438 nan 4.120 nan 0.000 0.311 35 V C -1.322 174.833 176.094 0.102 0.000 1.104 35 V CA -2.220 60.080 62.300 0.000 0.000 0.954 35 V CB 3.727 35.531 31.823 -0.031 0.000 1.022 35 V HN -0.431 7.567 8.190 -0.321 0.000 0.427 36 V N 1.638 121.599 119.914 0.079 0.000 2.785 36 V HA 0.346 nan 4.120 nan 0.000 0.300 36 V C -1.084 175.073 176.094 0.105 0.000 1.062 36 V CA -0.211 62.043 62.300 -0.077 0.000 1.029 36 V CB 0.726 32.462 31.823 -0.144 0.000 1.024 36 V HN 0.037 8.268 8.190 0.067 0.000 0.477 37 F N 6.175 126.092 119.950 -0.055 0.000 2.824 37 F HA 0.263 nan 4.527 nan 0.000 0.375 37 F C -0.972 174.815 175.800 -0.021 0.000 1.190 37 F CA -1.178 56.827 58.000 0.009 0.000 1.180 37 F CB 2.290 41.353 39.000 0.105 0.000 1.477 37 F HN 0.386 8.619 8.300 0.076 0.113 0.542 38 Q N 9.744 129.340 119.800 -0.339 0.000 2.800 38 Q HA -0.174 nan 4.340 nan 0.000 0.261 38 Q C -0.013 175.567 176.000 -0.699 0.000 1.093 38 Q CA -0.225 55.394 55.803 -0.307 0.000 0.943 38 Q CB -1.750 26.948 28.738 -0.067 0.000 1.591 38 Q HN 0.517 8.664 8.270 -0.206 0.000 0.429 39 N N 1.192 119.203 118.700 -1.149 0.000 2.712 39 N HA -0.371 nan 4.740 nan 0.000 0.263 39 N C 0.641 175.605 175.510 -0.910 0.000 0.954 39 N CA 1.411 53.733 53.050 -1.213 0.000 0.812 39 N CB -1.045 36.888 38.487 -0.924 0.000 0.912 39 N HN 0.549 8.161 8.380 -1.116 0.098 0.551 40 R N -1.577 118.273 120.500 -1.084 0.000 2.200 40 R HA -0.195 nan 4.340 nan 0.000 0.234 40 R C 0.103 176.165 176.300 -0.396 0.000 1.127 40 R CA 2.148 57.891 56.100 -0.595 0.000 0.989 40 R CB -1.218 28.784 30.300 -0.496 0.000 0.869 40 R HN 0.282 7.592 8.270 -1.570 0.017 0.459 41 E N -1.249 118.719 120.200 -0.387 0.000 2.427 41 E HA -0.078 nan 4.350 nan 0.000 0.196 41 E C -0.454 176.035 176.600 -0.185 0.000 1.028 41 E CA -0.190 56.098 56.400 -0.187 0.000 0.864 41 E CB -0.188 29.492 29.700 -0.032 0.000 0.813 41 E HN -0.116 7.852 8.360 -0.555 0.059 0.514 42 S N -2.446 113.087 115.700 -0.279 0.000 3.521 42 S HA -0.396 nan 4.470 nan 0.000 0.362 42 S C -0.207 174.280 174.600 -0.187 0.000 1.044 42 S CA 1.067 59.123 58.200 -0.240 0.000 1.091 42 S CB -0.829 62.264 63.200 -0.178 0.000 0.908 42 S HN 0.136 8.021 8.310 -0.377 0.199 0.473 43 V N -2.441 117.328 119.914 -0.241 0.000 3.645 43 V HA 0.017 nan 4.120 nan 0.000 0.275 43 V C -0.549 175.369 176.094 -0.293 0.000 1.356 43 V CA 0.878 63.069 62.300 -0.182 0.000 1.051 43 V CB 1.043 32.845 31.823 -0.036 0.000 0.828 43 V HN 0.062 8.039 8.190 -0.324 0.019 0.441 44 L N -0.868 120.089 121.223 -0.443 0.000 2.334 44 L HA 0.557 nan 4.340 nan 0.000 0.275 44 L C -1.225 175.528 176.870 -0.195 0.000 1.036 44 L CA -2.841 51.711 54.840 -0.479 0.000 0.807 44 L CB 0.983 42.618 42.059 -0.706 0.000 1.231 44 L HN -0.512 7.438 8.230 -0.468 0.000 0.438 45 P HA 0.105 nan 4.420 nan 0.000 0.232 45 P C -1.170 176.240 177.300 0.182 0.000 1.738 45 P CA -0.394 62.773 63.100 0.112 0.000 0.948 45 P CB -1.766 30.051 31.700 0.194 0.000 1.943 46 T N 1.324 115.908 114.554 0.051 0.000 2.900 46 T HA 0.032 nan 4.350 nan 0.000 0.326 46 T C -0.377 174.290 174.700 -0.056 0.000 1.145 46 T CA -0.349 61.784 62.100 0.055 0.000 0.963 46 T CB 0.727 69.402 68.868 -0.323 0.000 1.512 46 T HN 0.044 8.129 8.240 -0.106 0.092 0.552 47 Q N -1.697 118.049 119.800 -0.091 0.000 1.617 47 Q HA -0.014 nan 4.340 nan 0.000 0.139 47 Q C -1.543 174.414 176.000 -0.071 0.000 0.662 47 Q CA 0.289 56.030 55.803 -0.103 0.000 0.642 47 Q CB 0.472 29.128 28.738 -0.137 0.000 1.060 47 Q HN 0.489 8.720 8.270 -0.066 0.000 0.337 48 S N -0.559 115.111 115.700 -0.049 0.000 2.648 48 S HA 0.211 nan 4.470 nan 0.000 0.305 48 S C -1.746 172.967 174.600 0.189 0.000 1.094 48 S CA -1.168 57.064 58.200 0.053 0.000 0.983 48 S CB 1.718 64.935 63.200 0.029 0.000 1.101 48 S HN -0.355 7.902 8.310 -0.089 0.000 0.514 49 Y N 0.635 120.958 120.300 0.040 0.000 2.308 49 Y HA 0.010 nan 4.550 nan 0.000 0.329 49 Y C 0.467 176.417 175.900 0.082 0.000 1.111 49 Y CA 0.129 58.244 58.100 0.025 0.000 1.179 49 Y CB 0.314 38.766 38.460 -0.013 0.000 1.201 49 Y HN 0.079 8.505 8.280 0.243 0.000 0.483 50 G N 7.059 115.683 108.800 -0.294 0.000 2.168 50 G HA2 -0.456 nan 3.960 nan 0.000 0.263 50 G HA3 -0.456 nan 3.960 nan 0.000 0.263 50 G C -0.805 174.046 174.900 -0.083 0.000 0.977 50 G CA 0.449 45.324 45.100 -0.375 0.000 0.659 50 G HN 0.415 8.715 8.290 0.017 0.000 0.533 51 Y N -1.306 119.017 120.300 0.039 0.000 2.477 51 Y HA -0.073 nan 4.550 nan 0.000 0.303 51 Y C -2.336 173.683 175.900 0.198 0.000 1.202 51 Y CA 0.276 58.472 58.100 0.160 0.000 1.282 51 Y CB 0.439 39.043 38.460 0.240 0.000 1.071 51 Y HN -0.472 7.914 8.280 0.309 0.079 0.510 52 Y N -5.063 115.137 120.300 -0.167 0.000 2.597 52 Y HA 0.330 nan 4.550 nan 0.000 0.340 52 Y C -1.461 174.220 175.900 -0.364 0.000 1.097 52 Y CA -0.987 57.084 58.100 -0.048 0.000 1.037 52 Y CB 4.022 42.583 38.460 0.169 0.000 1.305 52 Y HN -0.969 7.129 8.280 -0.128 0.105 0.463 53 H N -0.625 118.600 119.070 0.257 0.000 3.046 53 H HA 0.389 nan 4.556 nan 0.000 0.361 53 H C -1.817 173.463 175.328 -0.079 0.000 1.235 53 H CA -0.623 55.461 56.048 0.058 0.000 1.146 53 H CB 4.644 34.418 29.762 0.020 0.000 1.859 53 H HN 0.723 9.178 8.280 0.290 0.000 0.548 54 E N -0.315 119.722 120.200 -0.271 0.000 2.207 54 E HA 0.590 nan 4.350 nan 0.000 0.270 54 E C -1.255 174.928 176.600 -0.695 0.000 0.927 54 E CA -0.886 55.341 56.400 -0.288 0.000 0.799 54 E CB 2.523 32.154 29.700 -0.115 0.000 1.172 54 E HN 0.237 8.390 8.360 -0.344 0.000 0.404 55 Y N -1.195 119.157 120.300 0.086 0.000 2.803 55 Y HA 0.031 nan 4.550 nan 0.000 0.265 55 Y C -1.479 174.492 175.900 0.117 0.000 0.992 55 Y CA -0.957 57.212 58.100 0.116 0.000 1.174 55 Y CB 0.610 39.187 38.460 0.194 0.000 1.154 55 Y HN 0.671 8.990 8.280 0.065 0.000 0.582 56 T N 3.310 117.967 114.554 0.171 0.000 2.819 56 T HA -0.161 nan 4.350 nan 0.000 0.282 56 T C -0.105 174.682 174.700 0.145 0.000 1.013 56 T CA 2.269 64.449 62.100 0.133 0.000 1.159 56 T CB 0.138 69.102 68.868 0.160 0.000 1.007 56 T HN -0.272 8.030 8.240 0.103 0.000 0.514 57 V N 4.198 124.168 119.914 0.092 0.000 2.455 57 V HA 0.186 nan 4.120 nan 0.000 0.273 57 V C -0.262 175.777 176.094 -0.091 0.000 1.045 57 V CA -1.777 60.550 62.300 0.046 0.000 0.976 57 V CB 0.324 32.234 31.823 0.145 0.000 0.993 57 V HN -0.078 8.155 8.190 0.072 0.000 0.475 58 I N 7.427 127.824 120.570 -0.289 0.000 3.279 58 I HA -0.300 nan 4.170 nan 0.000 0.294 58 I C -0.622 175.380 176.117 -0.191 0.000 1.263 58 I CA 2.295 63.300 61.300 -0.492 0.000 1.389 58 I CB 1.009 38.715 38.000 -0.489 0.000 1.329 58 I HN 0.081 8.145 8.210 -0.244 0.000 0.594 59 T N 4.994 119.463 114.554 -0.142 0.000 3.097 59 T HA 0.342 nan 4.350 nan 0.000 0.332 59 T C -2.494 172.199 174.700 -0.012 0.000 1.269 59 T CA -1.606 60.472 62.100 -0.036 0.000 1.076 59 T CB 2.158 71.031 68.868 0.008 0.000 1.209 59 T HN 0.079 8.204 8.240 -0.191 0.000 0.474 60 P HA 0.161 nan 4.420 nan 0.000 0.275 60 P C 0.311 177.621 177.300 0.016 0.000 1.227 60 P CA -0.082 63.021 63.100 0.005 0.000 0.781 60 P CB 0.445 32.144 31.700 -0.001 0.000 0.906 61 G N 1.196 110.009 108.800 0.021 0.000 2.296 61 G HA2 -0.317 nan 3.960 nan 0.000 0.282 61 G HA3 -0.317 nan 3.960 nan 0.000 0.282 61 G C -0.099 174.819 174.900 0.030 0.000 1.014 61 G CA 0.262 45.376 45.100 0.023 0.000 0.812 61 G HN 0.321 8.624 8.290 0.021 0.000 0.508 62 A N 0.436 123.282 122.820 0.044 0.000 2.807 62 A HA 0.128 nan 4.320 nan 0.000 0.307 62 A C -0.020 177.603 177.584 0.066 0.000 1.532 62 A CA -0.941 51.131 52.037 0.058 0.000 1.215 62 A CB -0.534 18.516 19.000 0.084 0.000 1.127 62 A HN -0.631 7.520 8.150 0.048 0.028 0.543 63 R N 1.182 121.705 120.500 0.039 0.000 2.174 63 R HA -0.270 nan 4.340 nan 0.000 0.253 63 R C 0.205 176.523 176.300 0.030 0.000 1.165 63 R CA 1.999 58.117 56.100 0.029 0.000 0.984 63 R CB -0.136 30.172 30.300 0.013 0.000 0.873 63 R HN 0.278 8.538 8.270 0.029 0.027 0.456 64 T N -6.520 108.057 114.554 0.039 0.000 2.633 64 T HA 0.198 nan 4.350 nan 0.000 0.262 64 T C 0.634 175.389 174.700 0.091 0.000 0.920 64 T CA -1.527 60.591 62.100 0.030 0.000 1.062 64 T CB 1.751 70.618 68.868 -0.001 0.000 1.390 64 T HN -0.730 7.485 8.240 0.046 0.053 0.549 65 R N 0.625 121.163 120.500 0.065 0.000 2.303 65 R HA -0.274 nan 4.340 nan 0.000 0.225 65 R C 0.764 177.183 176.300 0.199 0.000 1.114 65 R CA 1.132 57.342 56.100 0.184 0.000 1.007 65 R CB -0.139 30.204 30.300 0.072 0.000 0.861 65 R HN 0.367 8.641 8.270 0.007 0.000 0.471 66 G N -1.121 107.737 108.800 0.096 0.000 2.892 66 G HA2 -0.206 nan 3.960 nan 0.000 0.686 66 G HA3 -0.206 nan 3.960 nan 0.000 0.686 66 G C -0.027 174.887 174.900 0.025 0.000 1.244 66 G CA -0.430 44.699 45.100 0.047 0.000 0.947 66 G HN -0.575 7.687 8.290 0.066 0.067 0.584 67 T N -3.382 111.169 114.554 -0.006 0.000 2.802 67 T HA -0.397 nan 4.350 nan 0.000 0.269 67 T C 0.994 175.625 174.700 -0.115 0.000 1.062 67 T CA 1.404 63.506 62.100 0.004 0.000 1.133 67 T CB -0.291 68.562 68.868 -0.024 0.000 0.852 67 T HN 0.198 8.426 8.240 -0.020 0.000 0.485 68 R N 0.956 121.362 120.500 -0.157 0.000 2.583 68 R HA -0.126 nan 4.340 nan 0.000 0.274 68 R C -1.382 174.759 176.300 -0.265 0.000 0.998 68 R CA 1.021 56.940 56.100 -0.301 0.000 1.081 68 R CB 0.764 30.970 30.300 -0.158 0.000 0.940 68 R HN -0.256 7.918 8.270 -0.086 0.045 0.413 69 R N 1.242 121.510 120.500 -0.386 0.000 2.633 69 R HA 0.066 nan 4.340 nan 0.000 0.255 69 R C -2.514 173.697 176.300 -0.148 0.000 1.106 69 R CA -0.698 55.241 56.100 -0.268 0.000 0.959 69 R CB 2.684 32.691 30.300 -0.489 0.000 1.259 69 R HN -0.041 7.857 8.270 -0.620 0.000 0.453 70 I N 4.380 124.979 120.570 0.050 0.000 2.412 70 I HA 0.544 nan 4.170 nan 0.000 0.296 70 I C -1.390 174.866 176.117 0.231 0.000 0.987 70 I CA -1.144 60.282 61.300 0.209 0.000 1.180 70 I CB 2.697 40.863 38.000 0.277 0.000 1.340 70 I HN 0.375 8.622 8.210 0.061 0.000 0.455 71 I N 6.720 127.493 120.570 0.338 0.000 2.466 71 I HA 0.455 nan 4.170 nan 0.000 0.279 71 I C -0.768 175.614 176.117 0.441 0.000 1.033 71 I CA -2.547 58.983 61.300 0.383 0.000 1.123 71 I CB -0.081 38.160 38.000 0.402 0.000 1.237 71 I HN 0.986 9.323 8.210 0.405 0.115 0.460 72 T N 4.049 118.811 114.554 0.347 0.000 2.874 72 T HA 0.518 nan 4.350 nan 0.000 0.281 72 T C -0.470 174.203 174.700 -0.045 0.000 0.994 72 T CA -2.206 59.995 62.100 0.168 0.000 1.015 72 T CB 1.892 70.909 68.868 0.248 0.000 1.028 72 T HN 0.081 8.580 8.240 0.431 0.000 0.523 73 G N -0.128 108.531 108.800 -0.233 0.000 2.642 73 G HA2 0.410 nan 3.960 nan 0.000 0.291 73 G HA3 0.410 nan 3.960 nan 0.000 0.291 73 G C -0.772 173.851 174.900 -0.462 0.000 1.345 73 G CA -1.058 43.692 45.100 -0.583 0.000 1.043 73 G HN 0.123 8.305 8.290 -0.180 0.000 0.528 74 E N -0.879 118.777 120.200 -0.907 0.000 2.442 74 E HA -0.063 nan 4.350 nan 0.000 0.195 74 E C -1.099 175.363 176.600 -0.229 0.000 1.030 74 E CA 0.925 57.049 56.400 -0.460 0.000 0.869 74 E CB 0.604 30.029 29.700 -0.457 0.000 0.857 74 E HN -0.132 7.070 8.360 -1.930 0.000 0.505 75 A N -1.681 120.998 122.820 -0.234 0.000 2.343 75 A HA 0.292 nan 4.320 nan 0.000 0.316 75 A C -0.766 176.770 177.584 -0.080 0.000 1.104 75 A CA -0.933 51.066 52.037 -0.064 0.000 0.768 75 A CB 1.471 20.500 19.000 0.050 0.000 1.213 75 A HN -0.522 7.346 8.150 -0.381 0.054 0.456 76 T N 2.080 116.599 114.554 -0.058 0.000 2.939 76 T HA -0.159 nan 4.350 nan 0.000 0.312 76 T C -0.415 174.249 174.700 -0.060 0.000 1.064 76 T CA 1.415 63.477 62.100 -0.063 0.000 1.136 76 T CB -0.151 68.686 68.868 -0.050 0.000 1.035 76 T HN 0.268 8.482 8.240 -0.042 0.000 0.538 77 Q N 0.174 119.928 119.800 -0.078 0.000 2.387 77 Q HA -0.307 nan 4.340 nan 0.000 0.287 77 Q C -1.850 174.079 176.000 -0.118 0.000 1.367 77 Q CA 0.556 56.310 55.803 -0.081 0.000 0.690 77 Q CB -1.114 27.594 28.738 -0.049 0.000 1.090 77 Q HN 0.574 8.792 8.270 -0.086 0.000 0.376 78 E N -2.295 117.791 120.200 -0.190 0.000 3.706 78 E HA 0.110 nan 4.350 nan 0.000 0.253 78 E C -1.935 174.368 176.600 -0.494 0.000 1.109 78 E CA -0.496 55.686 56.400 -0.364 0.000 1.337 78 E CB 0.953 30.504 29.700 -0.248 0.000 1.235 78 E HN -0.216 8.043 8.360 -0.168 0.000 0.391 79 D N -0.897 119.282 120.400 -0.369 0.000 2.477 79 D HA 0.225 nan 4.640 nan 0.000 0.239 79 D C -0.462 175.796 176.300 -0.071 0.000 1.102 79 D CA -1.549 52.364 54.000 -0.145 0.000 0.901 79 D CB -1.137 39.649 40.800 -0.022 0.000 1.026 79 D HN -0.226 7.966 8.370 -0.297 0.000 0.515 80 Y N 0.554 120.987 120.300 0.222 0.000 2.425 80 Y HA -0.117 nan 4.550 nan 0.000 0.331 80 Y C -0.713 175.392 175.900 0.342 0.000 1.157 80 Y CA 0.012 58.313 58.100 0.334 0.000 1.372 80 Y CB 0.846 39.605 38.460 0.498 0.000 1.253 80 Y HN 0.873 9.186 8.280 0.204 0.089 0.536 81 Y N 6.241 126.705 120.300 0.273 0.000 2.686 81 Y HA 0.150 nan 4.550 nan 0.000 0.331 81 Y C -0.266 175.626 175.900 -0.013 0.000 0.996 81 Y CA -1.474 56.687 58.100 0.102 0.000 1.293 81 Y CB 0.958 39.451 38.460 0.055 0.000 1.092 81 Y HN 0.288 8.807 8.280 0.488 0.054 0.524 82 T N 7.681 121.995 114.554 -0.399 0.000 2.469 82 T HA -0.343 nan 4.350 nan 0.000 0.254 82 T C 0.785 175.145 174.700 -0.567 0.000 1.214 82 T CA 3.673 65.374 62.100 -0.666 0.000 1.202 82 T CB 0.343 68.701 68.868 -0.849 0.000 0.864 82 T HN -0.065 8.008 8.240 -0.280 0.000 0.408 83 G N -0.921 107.412 108.800 -0.779 0.000 2.162 83 G HA2 -0.330 nan 3.960 nan 0.000 0.260 83 G HA3 -0.330 nan 3.960 nan 0.000 0.260 83 G C -0.642 174.103 174.900 -0.259 0.000 0.976 83 G CA 0.933 45.680 45.100 -0.588 0.000 0.655 83 G HN 0.228 8.043 8.290 -0.791 0.000 0.533 84 D N -0.666 119.582 120.400 -0.252 0.000 2.594 84 D HA 0.084 nan 4.640 nan 0.000 0.256 84 D C -1.094 175.179 176.300 -0.045 0.000 1.393 84 D CA -0.595 53.332 54.000 -0.122 0.000 0.797 84 D CB 2.014 42.756 40.800 -0.098 0.000 1.110 84 D HN -0.030 8.051 8.370 -0.356 0.075 0.495 85 H N 0.296 119.219 119.070 -0.245 0.000 3.194 85 H HA -0.428 nan 4.556 nan 0.000 0.347 85 H C -0.815 174.460 175.328 -0.088 0.000 1.106 85 H CA 1.083 57.000 56.048 -0.219 0.000 1.110 85 H CB -1.642 28.055 29.762 -0.109 0.000 1.586 85 H HN -0.298 7.783 8.280 -0.208 0.075 0.391 86 Y N -3.777 116.308 120.300 -0.359 0.000 3.978 86 Y HA -0.518 nan 4.550 nan 0.000 0.219 86 Y C -0.992 174.823 175.900 -0.141 0.000 1.153 86 Y CA 0.956 58.937 58.100 -0.199 0.000 1.718 86 Y CB -2.892 35.526 38.460 -0.069 0.000 1.541 86 Y HN 0.580 8.420 8.280 -0.734 0.000 0.640 87 A N -2.111 120.606 122.820 -0.172 0.000 1.881 87 A HA 0.040 nan 4.320 nan 0.000 0.210 87 A C -0.501 177.002 177.584 -0.136 0.000 1.239 87 A CA 1.684 53.685 52.037 -0.061 0.000 0.629 87 A CB 1.035 20.016 19.000 -0.032 0.000 0.906 87 A HN -0.308 7.637 8.150 -0.268 0.045 0.460 88 T N -3.365 110.970 114.554 -0.365 0.000 2.919 88 T HA 0.224 nan 4.350 nan 0.000 0.282 88 T C -1.374 172.894 174.700 -0.721 0.000 1.020 88 T CA -1.692 60.254 62.100 -0.257 0.000 0.994 88 T CB 1.985 70.790 68.868 -0.105 0.000 1.180 88 T HN -0.802 7.178 8.240 -0.433 0.000 0.566 89 F N -2.849 117.179 119.950 0.129 0.000 2.670 89 F HA 0.180 nan 4.527 nan 0.000 0.332 89 F C -1.775 174.184 175.800 0.265 0.000 1.179 89 F CA -0.499 57.625 58.000 0.207 0.000 1.076 89 F CB 3.658 42.758 39.000 0.167 0.000 1.322 89 F HN 0.044 8.438 8.300 0.157 0.000 0.515 90 S N 4.110 120.073 115.700 0.437 0.000 2.775 90 S HA 0.471 nan 4.470 nan 0.000 0.277 90 S C -0.583 174.181 174.600 0.273 0.000 1.156 90 S CA -1.181 57.211 58.200 0.321 0.000 1.081 90 S CB 1.882 65.216 63.200 0.224 0.000 1.054 90 S HN -0.127 8.512 8.310 0.416 -0.080 0.482 91 L N 4.793 126.133 121.223 0.194 0.000 2.510 91 L HA -0.162 nan 4.340 nan 0.000 0.300 91 L C -0.867 176.002 176.870 -0.001 0.000 1.283 91 L CA 1.479 56.307 54.840 -0.020 0.000 0.834 91 L CB 0.570 42.574 42.059 -0.093 0.000 1.085 91 L HN 0.047 8.424 8.230 0.246 0.000 0.545 92 I N 0.199 120.737 120.570 -0.053 0.000 2.362 92 I HA 0.049 nan 4.170 nan 0.000 0.289 92 I C -1.352 174.731 176.117 -0.057 0.000 0.994 92 I CA -1.233 60.037 61.300 -0.050 0.000 1.158 92 I CB 1.096 39.065 38.000 -0.051 0.000 1.315 92 I HN -0.333 7.990 8.210 -0.107 -0.177 0.451 93 D N 9.269 129.641 120.400 -0.047 0.000 2.456 93 D HA 0.278 nan 4.640 nan 0.000 0.219 93 D C 0.145 176.416 176.300 -0.048 0.000 1.126 93 D CA -1.200 52.776 54.000 -0.041 0.000 0.890 93 D CB 0.500 41.283 40.800 -0.028 0.000 1.025 93 D HN 0.555 8.781 8.370 -0.047 0.115 0.511 94 Q N 3.959 123.729 119.800 -0.051 0.000 2.084 94 Q HA -0.244 nan 4.340 nan 0.000 0.202 94 Q C 1.078 177.052 176.000 -0.044 0.000 0.978 94 Q CA 2.746 58.518 55.803 -0.052 0.000 0.844 94 Q CB -0.413 28.293 28.738 -0.054 0.000 0.898 94 Q HN 0.195 8.434 8.270 -0.052 0.000 0.426 95 T N -1.548 112.984 114.554 -0.037 0.000 2.737 95 T HA -0.136 nan 4.350 nan 0.000 0.269 95 T C 0.421 175.103 174.700 -0.028 0.000 1.040 95 T CA 1.147 63.229 62.100 -0.030 0.000 1.142 95 T CB 0.177 69.031 68.868 -0.024 0.000 0.861 95 T HN 0.101 8.319 8.240 -0.036 0.000 0.456 96 c N 0.000 118.582 118.600 -0.030 0.000 2.653 96 c HA 0.000 nan 4.570 nan 0.000 0.325 96 c CA 0.000 56.311 56.329 -0.029 0.000 1.963 96 c CB 0.000 42.496 42.510 -0.024 0.000 2.134 96 c HN 0.000 8.052 8.230 -0.033 0.158 0.568