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 1i70_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHFATFS 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 0.000 176.335 176.300 0.059 0.000 2.045 1 D CA 0.000 54.017 54.000 0.028 0.000 0.868 1 D CB 0.000 40.824 40.800 0.041 0.000 0.688 2 V N 1.306 121.259 119.914 0.064 0.000 2.465 2 V HA 0.159 4.279 4.120 0.000 0.000 0.279 2 V C 1.291 177.466 176.094 0.135 0.000 1.045 2 V CA 0.001 62.377 62.300 0.127 0.000 0.938 2 V CB 1.587 33.507 31.823 0.162 0.000 0.986 2 V HN 0.637 nan 8.190 nan 0.000 0.467 3 S N 2.894 118.687 115.700 0.155 0.000 2.453 3 S HA 0.250 4.720 4.470 0.000 0.000 0.231 3 S C 0.759 175.422 174.600 0.105 0.000 1.005 3 S CA 0.864 59.133 58.200 0.115 0.000 0.949 3 S CB 0.048 63.311 63.200 0.105 0.000 0.774 3 S HN 1.239 nan 8.310 nan 0.000 0.510 4 G N -0.330 108.544 108.800 0.123 0.000 2.345 4 G HA2 0.326 4.286 3.960 0.000 0.000 0.285 4 G HA3 0.326 4.286 3.960 0.000 0.000 0.285 4 G C -1.455 173.510 174.900 0.109 0.000 1.297 4 G CA -0.804 44.355 45.100 0.098 0.000 0.875 4 G HN 0.033 nan 8.290 nan 0.000 0.506 5 T N -0.375 114.226 114.554 0.079 0.000 2.855 5 T HA 0.693 5.043 4.350 0.000 0.000 0.281 5 T C -0.907 173.823 174.700 0.049 0.000 1.007 5 T CA -0.351 61.788 62.100 0.065 0.000 1.009 5 T CB 1.808 70.703 68.868 0.044 0.000 0.983 5 T HN 1.395 nan 8.240 nan 0.000 0.455 6 V N 2.278 122.216 119.914 0.040 0.000 2.709 6 V HA 0.439 4.559 4.120 0.000 0.000 0.308 6 V C -0.334 175.756 176.094 -0.008 0.000 1.062 6 V CA -0.775 61.534 62.300 0.015 0.000 0.901 6 V CB 1.192 33.021 31.823 0.011 0.000 1.003 6 V HN 1.139 nan 8.190 nan 0.000 0.425 7 c N 5.815 124.404 118.600 -0.017 0.000 2.662 7 c HA 0.145 4.715 4.570 0.000 0.000 0.420 7 c C 1.770 175.831 174.090 -0.048 0.000 1.314 7 c CA -0.011 56.302 56.329 -0.027 0.000 1.963 7 c CB 0.511 43.008 42.510 -0.023 0.000 2.686 7 c HN 0.994 nan 8.230 nan 0.000 0.609 8 L N 3.960 125.156 121.223 -0.046 0.000 2.079 8 L HA -0.108 4.232 4.340 0.000 0.000 0.210 8 L C 2.569 179.398 176.870 -0.068 0.000 1.081 8 L CA 2.556 57.358 54.840 -0.063 0.000 0.752 8 L CB -0.702 41.331 42.059 -0.044 0.000 0.896 8 L HN 0.870 nan 8.230 nan 0.000 0.433 9 S N -1.083 114.588 115.700 -0.049 0.000 2.474 9 S HA 0.002 4.473 4.470 0.000 0.000 0.235 9 S C 1.826 176.395 174.600 -0.052 0.000 0.997 9 S CA 0.586 58.759 58.200 -0.045 0.000 0.949 9 S CB -0.633 62.548 63.200 -0.031 0.000 0.766 9 S HN 0.476 nan 8.310 nan 0.000 0.517 10 A N 0.486 123.269 122.820 -0.061 0.000 2.275 10 A HA 0.533 4.853 4.320 0.000 0.000 0.212 10 A C 0.785 178.307 177.584 -0.103 0.000 1.201 10 A CA -0.273 51.725 52.037 -0.064 0.000 0.843 10 A CB -0.172 18.799 19.000 -0.048 0.000 0.873 10 A HN 0.521 nan 8.150 nan 0.000 0.492 11 L N 0.206 121.336 121.223 -0.155 0.000 2.416 11 L HA 0.348 4.688 4.340 0.000 0.000 0.262 11 L C -2.206 174.555 176.870 -0.182 0.000 1.093 11 L CA -2.356 52.325 54.840 -0.265 0.000 0.801 11 L CB 0.514 42.323 42.059 -0.417 0.000 1.191 11 L HN -0.011 nan 8.230 nan 0.000 0.459 12 P HA 0.012 nan 4.420 nan 0.000 0.266 12 P C -2.072 175.192 177.300 -0.061 0.000 1.193 12 P CA -0.842 62.211 63.100 -0.078 0.000 0.770 12 P CB -0.095 31.589 31.700 -0.027 0.000 0.836 13 P HA -0.166 nan 4.420 nan 0.000 0.219 13 P C 0.894 178.196 177.300 0.003 0.000 1.146 13 P CA 1.406 64.496 63.100 -0.016 0.000 0.808 13 P CB 0.070 31.766 31.700 -0.007 0.000 0.779 14 E N 0.086 120.300 120.200 0.023 0.000 2.204 14 E HA -0.088 4.262 4.350 0.000 0.000 0.195 14 E C 2.168 178.809 176.600 0.067 0.000 0.990 14 E CA 1.312 57.745 56.400 0.054 0.000 0.821 14 E CB -1.058 28.690 29.700 0.079 0.000 0.750 14 E HN 0.233 nan 8.360 nan 0.000 0.477 15 A N 0.116 122.961 122.820 0.041 0.000 1.969 15 A HA -0.143 4.177 4.320 0.000 0.000 0.218 15 A C 2.274 179.876 177.584 0.030 0.000 1.169 15 A CA 1.714 53.783 52.037 0.054 0.000 0.635 15 A CB -0.729 18.242 19.000 -0.049 0.000 0.810 15 A HN 0.232 nan 8.150 nan 0.000 0.445 16 T N 0.375 114.930 114.554 0.002 0.000 2.821 16 T HA -0.113 4.237 4.350 0.000 0.000 0.267 16 T C 1.456 176.163 174.700 0.012 0.000 1.046 16 T CA 1.481 63.580 62.100 -0.002 0.000 1.139 16 T CB -0.374 68.486 68.868 -0.014 0.000 0.871 16 T HN 0.468 nan 8.240 nan 0.000 0.454 17 D N 0.988 121.404 120.400 0.026 0.000 2.117 17 D HA -0.071 4.569 4.640 0.000 0.000 0.197 17 D C 2.310 178.643 176.300 0.054 0.000 0.987 17 D CA 1.246 55.267 54.000 0.033 0.000 0.829 17 D CB -0.608 40.221 40.800 0.047 0.000 0.961 17 D HN 0.310 nan 8.370 nan 0.000 0.460 18 T N 1.249 115.855 114.554 0.086 0.000 2.746 18 T HA -0.056 4.294 4.350 0.000 0.000 0.267 18 T C 2.233 176.968 174.700 0.058 0.000 1.039 18 T CA 0.486 62.659 62.100 0.122 0.000 1.142 18 T CB -0.272 68.687 68.868 0.152 0.000 0.866 18 T HN 0.113 nan 8.240 nan 0.000 0.444 19 L N 1.143 122.381 121.223 0.024 0.000 2.083 19 L HA -0.122 4.218 4.340 0.000 0.000 0.209 19 L C 2.502 179.357 176.870 -0.026 0.000 1.083 19 L CA 0.943 55.772 54.840 -0.018 0.000 0.752 19 L CB -0.554 41.496 42.059 -0.015 0.000 0.899 19 L HN 0.211 nan 8.230 nan 0.000 0.433 20 N N -0.046 118.646 118.700 -0.014 0.000 2.244 20 N HA -0.091 4.649 4.740 0.000 0.000 0.183 20 N C 1.908 177.389 175.510 -0.048 0.000 1.016 20 N CA 1.035 54.068 53.050 -0.030 0.000 0.866 20 N CB -0.141 38.331 38.487 -0.024 0.000 0.980 20 N HN 0.308 nan 8.380 nan 0.000 0.430 21 L N 0.250 121.450 121.223 -0.037 0.000 2.109 21 L HA -0.008 4.332 4.340 0.000 0.000 0.207 21 L C 2.025 178.852 176.870 -0.072 0.000 1.086 21 L CA 0.668 55.437 54.840 -0.118 0.000 0.760 21 L CB -0.272 41.726 42.059 -0.102 0.000 0.910 21 L HN 0.082 nan 8.230 nan 0.000 0.437 22 I N 0.098 120.689 120.570 0.035 0.000 2.315 22 I HA -0.255 3.916 4.170 0.000 0.000 0.248 22 I C 2.773 178.871 176.117 -0.032 0.000 1.117 22 I CA 1.108 62.397 61.300 -0.017 0.000 1.404 22 I CB -0.367 37.469 38.000 -0.274 0.000 1.071 22 I HN 0.182 nan 8.210 nan 0.000 0.419 23 A N 0.354 123.144 122.820 -0.051 0.000 1.972 23 A HA -0.188 4.132 4.320 0.000 0.000 0.219 23 A C 2.311 179.867 177.584 -0.047 0.000 1.169 23 A CA 2.007 54.016 52.037 -0.046 0.000 0.635 23 A CB -0.596 18.377 19.000 -0.044 0.000 0.810 23 A HN 0.518 nan 8.150 nan 0.000 0.446 24 S N -1.814 113.844 115.700 -0.070 0.000 2.577 24 S HA 0.130 4.600 4.470 0.000 0.000 0.219 24 S C 0.250 174.793 174.600 -0.095 0.000 0.962 24 S CA 0.526 58.676 58.200 -0.084 0.000 0.921 24 S CB -0.181 62.956 63.200 -0.104 0.000 0.789 24 S HN 0.489 nan 8.310 nan 0.000 0.497 25 D N 1.492 121.855 120.400 -0.062 0.000 2.723 25 D HA -0.124 4.516 4.640 0.000 0.000 0.236 25 D C 0.722 176.903 176.300 -0.200 0.000 1.138 25 D CA 1.315 55.311 54.000 -0.007 0.000 0.676 25 D CB -1.453 39.357 40.800 0.017 0.000 1.069 25 D HN 1.022 nan 8.370 nan 0.000 0.430 26 G N -0.287 108.124 108.800 -0.649 0.000 2.615 26 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 26 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 26 G C -2.650 171.963 174.900 -0.478 0.000 1.339 26 G CA -0.282 44.162 45.100 -1.094 0.000 0.884 26 G HN 0.205 nan 8.290 nan 0.000 0.559 27 P HA 0.648 nan 4.420 nan 0.000 0.277 27 P C -0.747 176.294 177.300 -0.432 0.000 1.240 27 P CA -0.250 62.655 63.100 -0.326 0.000 0.798 27 P CB 0.511 32.138 31.700 -0.121 0.000 0.979 28 F N 1.458 121.448 119.950 0.067 0.000 2.432 28 F HA 0.355 4.882 4.527 0.000 0.000 0.329 28 F C -0.507 175.328 175.800 0.059 0.000 1.076 28 F CA -1.813 56.245 58.000 0.097 0.000 1.018 28 F CB 0.348 39.450 39.000 0.170 0.000 1.201 28 F HN 0.272 nan 8.300 nan 0.000 0.489 29 P HA -0.066 nan 4.420 nan 0.000 0.227 29 P C -0.661 176.557 177.300 -0.135 0.000 1.161 29 P CA 1.240 64.344 63.100 0.006 0.000 0.788 29 P CB 0.302 31.977 31.700 -0.043 0.000 0.822 30 Y N 0.063 120.460 120.300 0.163 0.000 2.429 30 Y HA 0.194 4.744 4.550 0.000 0.000 0.342 30 Y C 1.989 177.949 175.900 0.099 0.000 1.004 30 Y CA -0.467 57.698 58.100 0.108 0.000 1.075 30 Y CB 1.780 40.290 38.460 0.084 0.000 1.214 30 Y HN -0.196 nan 8.280 nan 0.000 0.455 31 S N 0.150 115.994 115.700 0.241 0.000 2.447 31 S HA -0.173 4.297 4.470 0.000 0.000 0.233 31 S C 1.130 175.798 174.600 0.114 0.000 1.006 31 S CA 1.106 59.397 58.200 0.152 0.000 0.957 31 S CB -0.140 63.130 63.200 0.117 0.000 0.773 31 S HN 0.776 nan 8.310 nan 0.000 0.507 32 Q N 1.610 121.479 119.800 0.115 0.000 2.436 32 Q HA 0.196 4.536 4.340 0.000 0.000 0.209 32 Q C -0.323 175.640 176.000 -0.062 0.000 0.965 32 Q CA 0.518 56.339 55.803 0.029 0.000 0.910 32 Q CB -0.329 28.418 28.738 0.014 0.000 0.980 32 Q HN 0.528 nan 8.270 nan 0.000 0.491 33 D N 0.033 120.393 120.400 -0.065 0.000 2.417 33 D HA 0.278 4.918 4.640 0.000 0.000 0.250 33 D C 1.038 177.006 176.300 -0.553 0.000 1.166 33 D CA 1.191 54.996 54.000 -0.325 0.000 0.881 33 D CB 0.806 41.450 40.800 -0.261 0.000 1.164 33 D HN 0.341 nan 8.370 nan 0.000 0.467 34 G N 1.205 109.433 108.800 -0.953 0.000 2.179 34 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 34 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 34 G C 0.420 175.168 174.900 -0.254 0.000 0.990 34 G CA 0.073 44.740 45.100 -0.722 0.000 0.646 34 G HN 0.591 nan 8.290 nan 0.000 0.517 35 V N 1.022 120.816 119.914 -0.201 0.000 3.051 35 V HA 0.535 4.656 4.120 0.000 0.000 0.306 35 V C 1.336 177.423 176.094 -0.012 0.000 1.083 35 V CA -0.030 62.245 62.300 -0.041 0.000 1.104 35 V CB 1.519 33.324 31.823 -0.030 0.000 1.027 35 V HN 0.533 nan 8.190 nan 0.000 0.483 36 V N 5.875 125.757 119.914 -0.053 0.000 2.740 36 V HA 0.085 4.205 4.120 0.000 0.000 0.303 36 V C 0.009 176.032 176.094 -0.118 0.000 1.054 36 V CA 0.143 62.279 62.300 -0.274 0.000 1.106 36 V CB 0.775 32.343 31.823 -0.425 0.000 0.957 36 V HN 0.690 nan 8.190 nan 0.000 0.486 37 F N 3.951 123.737 119.950 -0.274 0.000 2.391 37 F HA 0.318 4.845 4.527 0.000 0.000 0.359 37 F C 1.215 176.913 175.800 -0.171 0.000 1.122 37 F CA -0.217 57.644 58.000 -0.231 0.000 1.120 37 F CB 1.162 40.022 39.000 -0.234 0.000 1.142 37 F HN 0.596 nan 8.300 nan 0.000 0.483 38 Q N 2.882 122.262 119.800 -0.700 0.000 2.369 38 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 38 Q C 0.529 176.164 176.000 -0.608 0.000 0.963 38 Q CA 0.807 56.336 55.803 -0.456 0.000 0.894 38 Q CB -0.142 28.409 28.738 -0.312 0.000 0.965 38 Q HN 0.807 nan 8.270 nan 0.000 0.475 39 N N 0.462 118.373 118.700 -1.314 0.000 2.727 39 N HA -0.230 4.510 4.740 0.000 0.000 0.249 39 N C 0.428 175.685 175.510 -0.422 0.000 1.048 39 N CA 0.728 53.301 53.050 -0.796 0.000 0.714 39 N CB -0.695 37.559 38.487 -0.388 0.000 0.959 39 N HN 0.283 nan 8.380 nan 0.000 0.544 40 R N -0.046 120.202 120.500 -0.419 0.000 2.120 40 R HA -0.073 4.268 4.340 0.000 0.000 0.234 40 R C 0.755 176.970 176.300 -0.141 0.000 1.123 40 R CA 1.584 57.551 56.100 -0.223 0.000 0.975 40 R CB 0.091 30.273 30.300 -0.196 0.000 0.866 40 R HN 0.237 nan 8.270 nan 0.000 0.446 41 E N -0.165 119.963 120.200 -0.119 0.000 2.489 41 E HA 0.032 4.382 4.350 0.000 0.000 0.193 41 E C 0.147 176.722 176.600 -0.042 0.000 1.057 41 E CA 0.408 56.780 56.400 -0.046 0.000 0.866 41 E CB 0.543 30.250 29.700 0.012 0.000 0.916 41 E HN 0.219 nan 8.360 nan 0.000 0.500 42 S N -0.541 115.112 115.700 -0.079 0.000 3.641 42 S HA -0.190 4.280 4.470 0.000 0.000 0.346 42 S C 1.041 175.606 174.600 -0.058 0.000 1.074 42 S CA 0.446 58.602 58.200 -0.073 0.000 1.026 42 S CB -1.533 61.636 63.200 -0.051 0.000 0.908 42 S HN 0.178 nan 8.310 nan 0.000 0.479 43 V N 0.311 120.197 119.914 -0.047 0.000 2.488 43 V HA 0.114 4.234 4.120 0.000 0.000 0.246 43 V C 1.602 177.598 176.094 -0.163 0.000 1.046 43 V CA 1.649 63.939 62.300 -0.016 0.000 1.053 43 V CB -0.257 31.671 31.823 0.174 0.000 0.679 43 V HN 0.585 nan 8.190 nan 0.000 0.458 44 L N -0.109 120.903 121.223 -0.352 0.000 2.431 44 L HA 0.369 4.709 4.340 0.000 0.000 0.260 44 L C -2.244 174.499 176.870 -0.212 0.000 1.098 44 L CA -1.937 52.610 54.840 -0.489 0.000 0.800 44 L CB 0.227 41.715 42.059 -0.951 0.000 1.210 44 L HN 0.018 nan 8.230 nan 0.000 0.465 45 P HA -0.002 nan 4.420 nan 0.000 0.266 45 P C -0.781 176.527 177.300 0.012 0.000 1.195 45 P CA 0.010 63.100 63.100 -0.017 0.000 0.768 45 P CB 0.245 31.956 31.700 0.018 0.000 0.838 46 T N 4.699 119.232 114.554 -0.035 0.000 2.853 46 T HA 0.159 4.509 4.350 0.000 0.000 0.298 46 T C 0.147 174.772 174.700 -0.126 0.000 0.978 46 T CA 0.125 62.197 62.100 -0.046 0.000 1.152 46 T CB -0.135 68.702 68.868 -0.052 0.000 0.914 46 T HN 0.326 nan 8.240 nan 0.000 0.539 47 Q N 1.149 120.866 119.800 -0.138 0.000 2.615 47 Q HA 0.440 4.780 4.340 0.000 0.000 0.298 47 Q C -0.170 175.741 176.000 -0.148 0.000 1.023 47 Q CA -0.779 54.826 55.803 -0.330 0.000 0.768 47 Q CB 1.861 30.028 28.738 -0.951 0.000 1.500 47 Q HN 0.779 nan 8.270 nan 0.000 0.441 48 S N -0.246 115.392 115.700 -0.103 0.000 2.576 48 S HA 0.162 4.632 4.470 0.000 0.000 0.272 48 S C -0.063 174.576 174.600 0.066 0.000 1.352 48 S CA -0.465 57.743 58.200 0.013 0.000 1.021 48 S CB 0.143 63.368 63.200 0.042 0.000 0.887 48 S HN 0.499 nan 8.310 nan 0.000 0.542 49 Y N 1.643 121.933 120.300 -0.017 0.000 2.632 49 Y HA 0.394 4.944 4.550 -0.000 0.000 0.329 49 Y C 1.378 177.273 175.900 -0.008 0.000 1.174 49 Y CA 1.019 59.106 58.100 -0.021 0.000 1.469 49 Y CB -0.337 38.103 38.460 -0.032 0.000 1.242 49 Y HN 1.228 nan 8.280 nan 0.000 0.540 50 G N 4.154 112.579 108.800 -0.625 0.000 2.195 50 G HA2 -0.388 3.572 3.960 0.000 0.000 0.224 50 G HA3 -0.388 3.572 3.960 0.000 0.000 0.224 50 G C 0.693 175.425 174.900 -0.280 0.000 0.990 50 G CA 0.318 45.090 45.100 -0.548 0.000 0.639 50 G HN 0.763 nan 8.290 nan 0.000 0.514 51 Y N 0.584 120.694 120.300 -0.318 0.000 2.293 51 Y HA 0.364 4.914 4.550 0.000 0.000 0.291 51 Y C 0.881 176.566 175.900 -0.358 0.000 1.137 51 Y CA 1.180 59.079 58.100 -0.335 0.000 1.202 51 Y CB 0.114 38.272 38.460 -0.503 0.000 0.990 51 Y HN 0.296 nan 8.280 nan 0.000 0.537 52 Y N -0.291 120.005 120.300 -0.007 0.000 2.409 52 Y HA 0.465 5.015 4.550 -0.000 0.000 0.339 52 Y C -0.600 175.102 175.900 -0.330 0.000 1.033 52 Y CA -1.073 57.037 58.100 0.016 0.000 1.094 52 Y CB 1.179 39.760 38.460 0.202 0.000 1.210 52 Y HN -0.078 nan 8.280 nan 0.000 0.456 53 H N -0.273 118.937 119.070 0.234 0.000 2.821 53 H HA 0.406 4.962 4.556 0.000 0.000 0.373 53 H C -1.158 174.158 175.328 -0.020 0.000 1.165 53 H CA -1.137 54.939 56.048 0.046 0.000 1.154 53 H CB 2.063 31.820 29.762 -0.009 0.000 1.765 53 H HN 0.614 nan 8.280 nan 0.000 0.549 54 E N 1.856 121.967 120.200 -0.148 0.000 2.199 54 E HA 0.358 4.708 4.350 0.000 0.000 0.269 54 E C -1.475 174.805 176.600 -0.533 0.000 0.899 54 E CA -0.725 55.580 56.400 -0.158 0.000 0.772 54 E CB 1.166 30.848 29.700 -0.031 0.000 1.155 54 E HN 0.518 nan 8.360 nan 0.000 0.408 55 Y N 0.922 121.219 120.300 -0.006 0.000 2.477 55 Y HA 0.265 4.815 4.550 0.000 0.000 0.347 55 Y C 0.150 176.047 175.900 -0.005 0.000 0.981 55 Y CA -0.848 57.220 58.100 -0.052 0.000 1.033 55 Y CB 2.367 40.797 38.460 -0.051 0.000 1.245 55 Y HN 0.358 nan 8.280 nan 0.000 0.455 56 T N 2.445 117.086 114.554 0.146 0.000 2.913 56 T HA 0.376 4.726 4.350 0.000 0.000 0.297 56 T C -0.440 174.354 174.700 0.156 0.000 1.029 56 T CA -0.453 61.696 62.100 0.081 0.000 1.104 56 T CB 0.661 69.562 68.868 0.056 0.000 0.964 56 T HN 0.305 nan 8.240 nan 0.000 0.532 57 V N 4.291 124.269 119.914 0.107 0.000 2.347 57 V HA 0.333 4.453 4.120 0.000 0.000 0.280 57 V C 0.442 176.609 176.094 0.122 0.000 1.021 57 V CA -0.777 61.613 62.300 0.148 0.000 0.847 57 V CB 0.991 32.935 31.823 0.201 0.000 0.990 57 V HN 0.774 nan 8.190 nan 0.000 0.444 58 I N 3.777 124.438 120.570 0.151 0.000 2.692 58 I HA 0.086 4.257 4.170 0.000 0.000 0.284 58 I C 0.727 176.906 176.117 0.103 0.000 1.159 58 I CA 0.597 61.987 61.300 0.149 0.000 1.423 58 I CB 0.945 39.044 38.000 0.164 0.000 1.380 58 I HN 0.534 nan 8.210 nan 0.000 0.580 59 T N 7.534 122.138 114.554 0.083 0.000 2.733 59 T HA 0.284 4.634 4.350 0.000 0.000 0.294 59 T C -2.266 172.470 174.700 0.060 0.000 0.956 59 T CA -1.160 60.976 62.100 0.061 0.000 0.987 59 T CB 0.896 69.786 68.868 0.037 0.000 0.920 59 T HN 0.304 nan 8.240 nan 0.000 0.470 60 P HA 0.209 nan 4.420 nan 0.000 0.262 60 P C 1.137 178.459 177.300 0.037 0.000 1.182 60 P CA 0.812 63.938 63.100 0.044 0.000 0.761 60 P CB 0.329 32.049 31.700 0.034 0.000 0.795 61 G N 1.866 110.689 108.800 0.038 0.000 2.284 61 G HA2 -0.229 3.731 3.960 0.000 0.000 0.247 61 G HA3 -0.229 3.731 3.960 0.000 0.000 0.247 61 G C 0.481 175.402 174.900 0.035 0.000 1.012 61 G CA 0.060 45.179 45.100 0.032 0.000 0.618 61 G HN 0.878 nan 8.290 nan 0.000 0.521 62 A N 0.098 122.944 122.820 0.044 0.000 2.425 62 A HA 0.686 5.006 4.320 0.000 0.000 0.249 62 A C 1.286 178.906 177.584 0.060 0.000 1.084 62 A CA 0.912 52.976 52.037 0.044 0.000 0.781 62 A CB 0.227 19.252 19.000 0.042 0.000 1.019 62 A HN 0.499 nan 8.150 nan 0.000 0.490 63 R N 0.154 120.684 120.500 0.051 0.000 2.200 63 R HA 0.029 4.369 4.340 0.000 0.000 0.208 63 R C 0.936 177.288 176.300 0.086 0.000 1.033 63 R CA 1.308 57.444 56.100 0.061 0.000 1.000 63 R CB -0.162 30.162 30.300 0.041 0.000 0.906 63 R HN 0.895 nan 8.270 nan 0.000 0.462 64 T N -2.817 111.775 114.554 0.064 0.000 2.870 64 T HA 0.284 4.634 4.350 0.000 0.000 0.277 64 T C 0.906 175.618 174.700 0.021 0.000 1.000 64 T CA -0.896 61.235 62.100 0.051 0.000 0.982 64 T CB 1.695 70.566 68.868 0.005 0.000 1.249 64 T HN -0.102 nan 8.240 nan 0.000 0.589 65 R N 0.004 120.432 120.500 -0.119 0.000 2.237 65 R HA 0.275 4.615 4.340 0.000 0.000 0.219 65 R C 1.564 177.775 176.300 -0.147 0.000 1.080 65 R CA 0.813 56.729 56.100 -0.307 0.000 0.995 65 R CB -1.013 29.000 30.300 -0.478 0.000 0.875 65 R HN 1.011 nan 8.270 nan 0.000 0.462 66 G N -0.090 108.664 108.800 -0.077 0.000 2.598 66 G HA2 -0.352 3.608 3.960 0.000 0.000 0.244 66 G HA3 -0.352 3.608 3.960 0.000 0.000 0.244 66 G C 0.442 175.303 174.900 -0.065 0.000 1.302 66 G CA 0.196 45.261 45.100 -0.057 0.000 0.903 66 G HN 0.302 nan 8.290 nan 0.000 0.575 67 T N -2.328 112.178 114.554 -0.081 0.000 3.084 67 T HA 0.474 4.824 4.350 0.000 0.000 0.270 67 T C 0.781 175.330 174.700 -0.251 0.000 1.008 67 T CA 0.440 62.469 62.100 -0.119 0.000 0.900 67 T CB 0.188 68.993 68.868 -0.103 0.000 1.084 67 T HN 0.687 nan 8.240 nan 0.000 0.538 68 R N 1.486 121.865 120.500 -0.201 0.000 2.346 68 R HA 0.732 5.072 4.340 0.000 0.000 0.311 68 R C -0.396 175.760 176.300 -0.240 0.000 0.983 68 R CA -0.794 55.157 56.100 -0.249 0.000 0.880 68 R CB 0.959 31.233 30.300 -0.043 0.000 1.100 68 R HN 0.069 nan 8.270 nan 0.000 0.453 69 R N 2.308 122.595 120.500 -0.354 0.000 2.739 69 R HA 0.484 4.824 4.340 0.000 0.000 0.271 69 R C -0.810 175.459 176.300 -0.052 0.000 1.010 69 R CA -0.870 55.139 56.100 -0.152 0.000 0.897 69 R CB 1.729 31.916 30.300 -0.188 0.000 1.236 69 R HN 0.525 nan 8.270 nan 0.000 0.466 70 I N 2.521 123.167 120.570 0.127 0.000 2.404 70 I HA 0.363 4.533 4.170 0.000 0.000 0.293 70 I C -0.185 176.082 176.117 0.250 0.000 0.992 70 I CA -0.873 60.556 61.300 0.215 0.000 1.149 70 I CB 1.553 39.688 38.000 0.225 0.000 1.315 70 I HN 0.207 nan 8.210 nan 0.000 0.446 71 I N 5.250 125.965 120.570 0.241 0.000 2.339 71 I HA 0.238 4.408 4.170 0.000 0.000 0.290 71 I C 0.527 176.846 176.117 0.336 0.000 0.994 71 I CA -0.405 61.015 61.300 0.200 0.000 1.191 71 I CB 1.498 39.454 38.000 -0.074 0.000 1.343 71 I HN 0.539 nan 8.210 nan 0.000 0.458 72 T N 2.548 117.328 114.554 0.378 0.000 2.909 72 T HA 0.729 5.079 4.350 0.000 0.000 0.286 72 T C 0.300 175.226 174.700 0.376 0.000 1.002 72 T CA -0.696 61.585 62.100 0.302 0.000 1.074 72 T CB 1.956 70.975 68.868 0.253 0.000 0.984 72 T HN 0.723 nan 8.240 nan 0.000 0.495 73 G N 0.467 109.422 108.800 0.259 0.000 2.509 73 G HA2 0.463 4.423 3.960 0.000 0.000 0.328 73 G HA3 0.463 4.423 3.960 0.000 0.000 0.328 73 G C 0.433 175.112 174.900 -0.368 0.000 1.194 73 G CA -0.674 44.449 45.100 0.039 0.000 0.967 73 G HN 0.648 nan 8.290 nan 0.000 0.488 74 E N -0.171 119.368 120.200 -1.102 0.000 2.358 74 E HA 0.052 4.403 4.350 0.000 0.000 0.195 74 E C 1.675 178.091 176.600 -0.306 0.000 1.010 74 E CA 0.309 56.327 56.400 -0.637 0.000 0.856 74 E CB 0.054 29.296 29.700 -0.763 0.000 0.795 74 E HN 0.502 nan 8.360 nan 0.000 0.504 75 A N 1.476 124.193 122.820 -0.172 0.000 2.386 75 A HA 0.175 4.495 4.320 0.000 0.000 0.248 75 A C 0.632 178.196 177.584 -0.033 0.000 1.082 75 A CA 0.077 52.101 52.037 -0.021 0.000 0.789 75 A CB -0.035 19.016 19.000 0.084 0.000 1.025 75 A HN 0.144 nan 8.150 nan 0.000 0.490 76 T N 0.847 115.390 114.554 -0.019 0.000 2.871 76 T HA 0.231 4.582 4.350 0.000 0.000 0.296 76 T C 0.390 175.074 174.700 -0.026 0.000 0.998 76 T CA 0.652 62.738 62.100 -0.024 0.000 1.162 76 T CB 0.220 69.079 68.868 -0.014 0.000 0.947 76 T HN 0.840 nan 8.240 nan 0.000 0.536 77 Q N -0.505 119.272 119.800 -0.038 0.000 2.416 77 Q HA -0.190 4.150 4.340 0.000 0.000 0.235 77 Q C -0.114 175.840 176.000 -0.076 0.000 0.773 77 Q CA 1.474 57.249 55.803 -0.048 0.000 1.286 77 Q CB -1.788 26.928 28.738 -0.037 0.000 1.556 77 Q HN 1.041 nan 8.270 nan 0.000 0.650 78 E N 1.270 121.424 120.200 -0.076 0.000 2.001 78 E HA 0.212 4.562 4.350 0.000 0.000 0.279 78 E C -0.816 175.669 176.600 -0.192 0.000 1.045 78 E CA -0.027 56.288 56.400 -0.141 0.000 0.833 78 E CB 0.506 30.207 29.700 0.002 0.000 1.077 78 E HN 0.031 nan 8.360 nan 0.000 0.397 79 D N 3.717 123.910 120.400 -0.345 0.000 2.934 79 D HA 0.194 4.834 4.640 0.000 0.000 0.230 79 D C -1.238 174.865 176.300 -0.329 0.000 1.204 79 D CA -0.443 53.439 54.000 -0.197 0.000 0.873 79 D CB 1.353 42.118 40.800 -0.058 0.000 1.645 79 D HN 0.364 nan 8.370 nan 0.000 0.502 80 Y N 0.722 121.108 120.300 0.143 0.000 2.393 80 Y HA 0.337 4.887 4.550 0.000 0.000 0.341 80 Y C -0.430 175.633 175.900 0.271 0.000 0.988 80 Y CA -0.967 57.246 58.100 0.188 0.000 1.078 80 Y CB 1.585 40.100 38.460 0.091 0.000 1.203 80 Y HN 0.329 nan 8.280 nan 0.000 0.453 81 Y N 1.654 122.135 120.300 0.301 0.000 2.387 81 Y HA 0.591 5.141 4.550 0.000 0.000 0.336 81 Y C -0.325 175.665 175.900 0.150 0.000 1.067 81 Y CA -0.628 57.583 58.100 0.185 0.000 1.114 81 Y CB 1.738 40.256 38.460 0.097 0.000 1.208 81 Y HN 0.621 nan 8.280 nan 0.000 0.458 82 T N 3.180 117.300 114.554 -0.722 0.000 2.876 82 T HA 0.524 4.874 4.350 0.000 0.000 0.289 82 T C 0.332 174.375 174.700 -1.096 0.000 1.014 82 T CA -0.120 61.495 62.100 -0.808 0.000 0.986 82 T CB 0.934 69.268 68.868 -0.891 0.000 1.021 82 T HN 0.892 nan 8.240 nan 0.000 0.458 83 G N 1.850 110.273 108.800 -0.629 0.000 3.228 83 G HA2 0.205 4.165 3.960 0.000 0.000 0.245 83 G HA3 0.205 4.165 3.960 0.000 0.000 0.245 83 G C 0.204 174.953 174.900 -0.253 0.000 1.051 83 G CA -0.136 44.744 45.100 -0.367 0.000 0.809 83 G HN 0.771 nan 8.290 nan 0.000 0.531 84 D N -1.604 118.614 120.400 -0.304 0.000 2.788 84 D HA 0.087 4.727 4.640 0.000 0.000 0.289 84 D C 0.507 176.672 176.300 -0.225 0.000 1.340 84 D CA -1.135 52.740 54.000 -0.208 0.000 0.831 84 D CB -1.052 39.657 40.800 -0.151 0.000 1.103 84 D HN 0.190 nan 8.370 nan 0.000 0.476 85 H N 0.918 119.677 119.070 -0.519 0.000 2.748 85 H HA -0.262 4.294 4.556 0.000 0.000 0.322 85 H C -0.560 174.413 175.328 -0.591 0.000 1.208 85 H CA 0.959 56.590 56.048 -0.695 0.000 1.151 85 H CB -1.536 27.975 29.762 -0.417 0.000 1.505 85 H HN 0.281 nan 8.280 nan 0.000 0.429 86 F N -3.775 115.921 119.950 -0.424 0.000 2.699 86 F HA -0.333 4.194 4.527 0.000 0.000 0.343 86 F C 1.818 177.414 175.800 -0.340 0.000 0.633 86 F CA 1.143 58.856 58.000 -0.479 0.000 1.365 86 F CB -2.124 36.843 39.000 -0.056 0.000 1.795 86 F HN 0.409 nan 8.300 nan 0.000 0.304 87 A N -0.526 122.193 122.820 -0.169 0.000 1.897 87 A HA 0.248 4.568 4.320 0.000 0.000 0.215 87 A C 1.379 178.887 177.584 -0.125 0.000 1.181 87 A CA 1.944 53.937 52.037 -0.073 0.000 0.620 87 A CB -0.271 18.693 19.000 -0.060 0.000 0.821 87 A HN 0.698 nan 8.150 nan 0.000 0.443 88 T N -4.144 110.236 114.554 -0.291 0.000 2.906 88 T HA 0.704 5.054 4.350 0.000 0.000 0.295 88 T C -0.911 173.534 174.700 -0.425 0.000 1.061 88 T CA -0.687 61.301 62.100 -0.186 0.000 1.000 88 T CB 1.564 70.393 68.868 -0.065 0.000 1.103 88 T HN 0.088 nan 8.240 nan 0.000 0.486 89 F N 0.060 120.021 119.950 0.018 0.000 2.588 89 F HA 0.713 5.240 4.527 0.000 0.000 0.310 89 F C 0.133 176.012 175.800 0.132 0.000 1.082 89 F CA -0.738 57.293 58.000 0.053 0.000 0.929 89 F CB 2.890 41.884 39.000 -0.009 0.000 1.254 89 F HN 0.694 nan 8.300 nan 0.000 0.455 90 S N 1.942 117.890 115.700 0.414 0.000 2.542 90 S HA 0.619 5.089 4.470 0.000 0.000 0.293 90 S C -1.421 173.396 174.600 0.363 0.000 1.089 90 S CA -0.607 57.789 58.200 0.327 0.000 0.961 90 S CB 2.125 65.469 63.200 0.241 0.000 1.062 90 S HN 0.528 nan 8.310 nan 0.000 0.483 91 L N 3.132 124.509 121.223 0.256 0.000 2.349 91 L HA 0.515 4.855 4.340 0.000 0.000 0.275 91 L C -0.862 176.033 176.870 0.042 0.000 1.115 91 L CA 0.048 54.934 54.840 0.077 0.000 0.820 91 L CB 0.154 42.237 42.059 0.040 0.000 1.135 91 L HN 0.583 nan 8.230 nan 0.000 0.445 92 I N 4.215 124.775 120.570 -0.017 0.000 2.395 92 I HA 0.180 4.350 4.170 0.000 0.000 0.289 92 I C -0.291 175.808 176.117 -0.030 0.000 1.023 92 I CA -0.256 61.040 61.300 -0.006 0.000 1.350 92 I CB 0.949 38.952 38.000 0.003 0.000 1.409 92 I HN 0.557 nan 8.210 nan 0.000 0.507 93 D N 5.897 126.286 120.400 -0.020 0.000 2.373 93 D HA 0.155 4.795 4.640 0.000 0.000 0.227 93 D C 0.358 176.644 176.300 -0.024 0.000 1.091 93 D CA -0.221 53.766 54.000 -0.021 0.000 0.840 93 D CB 1.272 42.065 40.800 -0.012 0.000 1.060 93 D HN 0.484 nan 8.370 nan 0.000 0.502 94 Q N 1.272 121.056 119.800 -0.027 0.000 2.444 94 Q HA -0.016 4.324 4.340 0.000 0.000 0.206 94 Q C 1.507 177.494 176.000 -0.022 0.000 0.948 94 Q CA 0.555 56.343 55.803 -0.026 0.000 0.946 94 Q CB 0.362 29.083 28.738 -0.027 0.000 1.027 94 Q HN 0.566 nan 8.270 nan 0.000 0.513 95 T N -2.936 111.607 114.554 -0.018 0.000 3.113 95 T HA 0.044 4.394 4.350 0.000 0.000 0.256 95 T C 0.893 175.585 174.700 -0.014 0.000 1.131 95 T CA 0.113 62.204 62.100 -0.015 0.000 1.074 95 T CB -0.378 68.483 68.868 -0.012 0.000 0.944 95 T HN 0.364 nan 8.240 nan 0.000 0.516 96 c N 0.000 118.590 118.600 -0.016 0.000 2.653 96 c HA 0.000 4.570 4.570 0.000 0.000 0.325 96 c CA 0.000 56.320 56.329 -0.016 0.000 1.963 96 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568