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 3kgr_1_C DATA FIRST_RESID 25 DATA SEQUENCE DLPRPSISAE PGTVIPLGSH VTFVcRGPVG VQTFRLERES RSTYNDTEDV DATA SEQUENCE SQASPSESEA RFRIDSVSEG NAGPYRcIYY KPPKWSEQSD YLELLVKEA 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.313 176.300 0.021 0.000 2.045 25 D CA 0.000 54.003 54.000 0.006 0.000 0.868 25 D CB 0.000 40.804 40.800 0.007 0.000 0.688 26 L N 1.502 122.739 121.223 0.023 0.000 2.410 26 L HA 0.423 4.764 4.340 0.002 0.000 0.273 26 L C -1.743 175.195 176.870 0.114 0.000 1.152 26 L CA -1.364 53.527 54.840 0.085 0.000 0.855 26 L CB -0.314 41.777 42.059 0.053 0.000 1.129 26 L HN 0.088 nan 8.230 nan 0.000 0.463 27 P HA 0.093 nan 4.420 nan 0.000 0.266 27 P C -0.258 177.173 177.300 0.219 0.000 1.195 27 P CA -0.361 62.832 63.100 0.156 0.000 0.768 27 P CB 0.349 32.130 31.700 0.136 0.000 0.838 28 R N 4.895 125.479 120.500 0.141 0.000 2.522 28 R HA 0.127 4.468 4.340 0.002 0.000 0.284 28 R C -1.938 174.496 176.300 0.222 0.000 1.032 28 R CA -1.169 55.011 56.100 0.134 0.000 1.049 28 R CB -0.114 30.230 30.300 0.074 0.000 0.956 28 R HN 0.384 nan 8.270 nan 0.000 0.422 29 P HA 0.035 nan 4.420 nan 0.000 0.272 29 P C -1.112 176.314 177.300 0.210 0.000 1.230 29 P CA -0.307 63.015 63.100 0.370 0.000 0.788 29 P CB 1.204 33.213 31.700 0.515 0.000 0.949 30 S N 0.990 116.798 115.700 0.180 0.000 2.578 30 S HA 0.681 5.152 4.470 0.002 0.000 0.301 30 S C -0.383 174.287 174.600 0.118 0.000 1.091 30 S CA -0.921 57.351 58.200 0.120 0.000 1.032 30 S CB 1.276 64.528 63.200 0.088 0.000 1.064 30 S HN 0.524 nan 8.310 nan 0.000 0.508 31 I N 2.197 122.831 120.570 0.106 0.000 2.509 31 I HA 0.658 4.829 4.170 0.002 0.000 0.293 31 I C -0.641 175.548 176.117 0.119 0.000 1.020 31 I CA -0.223 61.153 61.300 0.126 0.000 1.088 31 I CB 1.940 40.022 38.000 0.136 0.000 1.267 31 I HN 1.053 nan 8.210 nan 0.000 0.430 32 S N 5.759 121.532 115.700 0.123 0.000 2.627 32 S HA 0.929 5.400 4.470 0.002 0.000 0.283 32 S C -0.939 173.696 174.600 0.059 0.000 1.127 32 S CA -0.714 57.533 58.200 0.079 0.000 0.863 32 S CB 1.904 65.125 63.200 0.036 0.000 1.121 32 S HN 0.871 nan 8.310 nan 0.000 0.479 33 A N 0.878 123.677 122.820 -0.036 0.000 2.365 33 A HA 0.823 5.144 4.320 0.002 0.000 0.318 33 A C -0.748 176.728 177.584 -0.180 0.000 1.091 33 A CA -0.746 51.165 52.037 -0.211 0.000 0.763 33 A CB 1.109 19.923 19.000 -0.310 0.000 1.248 33 A HN 0.849 nan 8.150 nan 0.000 0.442 34 E N 2.538 122.601 120.200 -0.228 0.000 2.234 34 E HA 0.349 4.700 4.350 0.002 0.000 0.266 34 E C -2.110 174.353 176.600 -0.230 0.000 0.877 34 E CA -1.767 54.535 56.400 -0.164 0.000 0.758 34 E CB 2.551 32.195 29.700 -0.094 0.000 1.170 34 E HN 0.443 nan 8.360 nan 0.000 0.415 35 P HA 0.036 nan 4.420 nan 0.000 0.224 35 P C 0.263 177.489 177.300 -0.123 0.000 1.157 35 P CA 0.521 63.540 63.100 -0.134 0.000 0.799 35 P CB 0.720 32.348 31.700 -0.121 0.000 0.809 36 G N -1.151 107.554 108.800 -0.157 0.000 2.548 36 G HA2 0.339 4.300 3.960 0.002 0.000 0.301 36 G HA3 0.339 4.300 3.960 0.002 0.000 0.301 36 G C 0.221 175.036 174.900 -0.142 0.000 1.349 36 G CA 0.169 45.196 45.100 -0.120 0.000 0.792 36 G HN -0.064 nan 8.290 nan 0.000 0.481 37 T N -2.164 112.340 114.554 -0.083 0.000 3.100 37 T HA 0.219 4.569 4.350 0.002 0.000 0.253 37 T C 0.509 175.184 174.700 -0.041 0.000 1.118 37 T CA 0.504 62.570 62.100 -0.057 0.000 1.058 37 T CB 0.081 68.952 68.868 0.005 0.000 0.953 37 T HN 0.535 nan 8.240 nan 0.000 0.515 38 V N 3.298 123.181 119.914 -0.052 0.000 2.334 38 V HA 0.491 4.612 4.120 0.002 0.000 0.281 38 V C -0.625 175.432 176.094 -0.061 0.000 1.016 38 V CA -1.007 61.270 62.300 -0.038 0.000 0.832 38 V CB 0.928 32.736 31.823 -0.024 0.000 0.999 38 V HN 0.356 nan 8.190 nan 0.000 0.439 39 I N 6.296 126.833 120.570 -0.056 0.000 2.498 39 I HA 0.466 4.637 4.170 0.002 0.000 0.290 39 I C -2.762 173.333 176.117 -0.038 0.000 1.032 39 I CA -2.555 58.700 61.300 -0.074 0.000 1.073 39 I CB 2.524 40.457 38.000 -0.112 0.000 1.251 39 I HN 0.350 nan 8.210 nan 0.000 0.426 40 P HA 0.081 nan 4.420 nan 0.000 0.271 40 P C 0.024 177.323 177.300 -0.002 0.000 1.233 40 P CA -0.505 62.587 63.100 -0.013 0.000 0.764 40 P CB 0.396 32.089 31.700 -0.012 0.000 0.825 41 L N 4.168 125.395 121.223 0.007 0.000 2.776 41 L HA -0.067 4.274 4.340 0.002 0.000 0.283 41 L C 1.241 178.123 176.870 0.019 0.000 1.194 41 L CA 2.378 57.228 54.840 0.017 0.000 0.947 41 L CB -1.589 40.481 42.059 0.018 0.000 1.255 41 L HN 0.867 nan 8.230 nan 0.000 0.481 42 G N 2.899 111.715 108.800 0.026 0.000 2.195 42 G HA2 -0.223 3.738 3.960 0.002 0.000 0.224 42 G HA3 -0.223 3.738 3.960 0.002 0.000 0.224 42 G C 0.440 175.366 174.900 0.042 0.000 0.990 42 G CA 0.243 45.363 45.100 0.033 0.000 0.639 42 G HN 0.733 nan 8.290 nan 0.000 0.514 43 S N 0.813 116.533 115.700 0.034 0.000 2.694 43 S HA 0.671 5.142 4.470 0.002 0.000 0.278 43 S C 0.064 174.703 174.600 0.064 0.000 1.152 43 S CA -0.132 58.101 58.200 0.055 0.000 1.010 43 S CB 0.658 63.860 63.200 0.003 0.000 1.104 43 S HN 0.741 nan 8.310 nan 0.000 0.547 44 H N -0.786 118.268 119.070 -0.026 0.000 2.472 44 H HA 0.767 5.324 4.556 0.001 0.000 0.338 44 H C -1.204 174.076 175.328 -0.081 0.000 1.133 44 H CA -0.798 55.228 56.048 -0.036 0.000 1.216 44 H CB 0.886 30.631 29.762 -0.028 0.000 1.497 44 H HN 0.338 nan 8.280 nan 0.000 0.500 45 V N 2.850 122.646 119.914 -0.197 0.000 2.823 45 V HA 0.419 4.539 4.120 0.002 0.000 0.312 45 V C -0.724 175.212 176.094 -0.263 0.000 1.072 45 V CA -0.389 61.691 62.300 -0.367 0.000 0.937 45 V CB 2.363 33.892 31.823 -0.491 0.000 1.013 45 V HN 1.042 nan 8.190 nan 0.000 0.430 46 T N 6.833 121.202 114.554 -0.307 0.000 2.791 46 T HA 0.557 4.908 4.350 0.002 0.000 0.288 46 T C -0.827 173.716 174.700 -0.262 0.000 0.999 46 T CA 0.082 62.089 62.100 -0.156 0.000 0.952 46 T CB 0.512 69.363 68.868 -0.028 0.000 0.938 46 T HN 0.399 nan 8.240 nan 0.000 0.444 47 F N 2.257 122.242 119.950 0.059 0.000 2.410 47 F HA 0.472 5.000 4.527 0.002 0.000 0.348 47 F C 0.372 176.251 175.800 0.132 0.000 1.106 47 F CA -0.827 57.214 58.000 0.069 0.000 1.163 47 F CB 0.945 39.984 39.000 0.065 0.000 1.129 47 F HN 0.167 nan 8.300 nan 0.000 0.516 48 V N 3.466 123.508 119.914 0.214 0.000 2.357 48 V HA 0.232 4.353 4.120 0.002 0.000 0.284 48 V C -0.439 175.702 176.094 0.078 0.000 1.018 48 V CA -0.887 61.470 62.300 0.094 0.000 0.841 48 V CB 1.396 33.222 31.823 0.006 0.000 0.991 48 V HN 0.923 nan 8.190 nan 0.000 0.437 49 c N 7.389 125.989 118.600 -0.000 0.000 2.295 49 c HA 0.682 5.253 4.570 0.002 0.000 0.331 49 c C 0.340 174.183 174.090 -0.411 0.000 1.280 49 c CA -0.544 55.730 56.329 -0.091 0.000 1.746 49 c CB -0.087 42.461 42.510 0.064 0.000 2.328 49 c HN 0.962 nan 8.230 nan 0.000 0.521 50 R N 3.755 124.195 120.500 -0.099 0.000 2.637 50 R HA 0.742 5.083 4.340 0.002 0.000 0.291 50 R C 0.203 176.616 176.300 0.188 0.000 0.963 50 R CA -0.332 55.744 56.100 -0.040 0.000 0.901 50 R CB 2.054 32.349 30.300 -0.008 0.000 1.160 50 R HN 0.927 nan 8.270 nan 0.000 0.457 51 G N 1.832 110.752 108.800 0.200 0.000 2.815 51 G HA2 0.548 4.509 3.960 0.002 0.000 0.305 51 G HA3 0.548 4.509 3.960 0.002 0.000 0.305 51 G C -2.950 171.891 174.900 -0.099 0.000 1.277 51 G CA -0.954 44.142 45.100 -0.007 0.000 0.795 51 G HN 0.297 nan 8.290 nan 0.000 0.528 52 P HA 0.367 nan 4.420 nan 0.000 0.277 52 P C 0.281 177.496 177.300 -0.141 0.000 1.271 52 P CA -0.520 62.494 63.100 -0.144 0.000 0.795 52 P CB 0.975 32.601 31.700 -0.123 0.000 1.101 53 V N 0.391 120.257 119.914 -0.081 0.000 2.901 53 V HA 0.304 4.425 4.120 0.002 0.000 0.307 53 V C 1.393 177.425 176.094 -0.104 0.000 1.084 53 V CA 1.994 64.253 62.300 -0.068 0.000 1.184 53 V CB -0.474 31.324 31.823 -0.041 0.000 0.941 53 V HN 1.004 nan 8.190 nan 0.000 0.493 54 G N 3.779 112.520 108.800 -0.098 0.000 2.157 54 G HA2 -0.180 3.781 3.960 0.002 0.000 0.239 54 G HA3 -0.180 3.781 3.960 0.002 0.000 0.239 54 G C -0.057 174.740 174.900 -0.172 0.000 0.982 54 G CA -0.056 44.976 45.100 -0.113 0.000 0.650 54 G HN 1.177 nan 8.290 nan 0.000 0.527 55 V N 1.422 121.188 119.914 -0.246 0.000 2.655 55 V HA 0.206 4.327 4.120 0.002 0.000 0.300 55 V C 1.643 177.597 176.094 -0.233 0.000 1.044 55 V CA 1.284 63.361 62.300 -0.371 0.000 1.095 55 V CB 1.660 33.019 31.823 -0.774 0.000 0.952 55 V HN 0.561 nan 8.190 nan 0.000 0.485 56 Q N 3.030 122.711 119.800 -0.199 0.000 2.107 56 Q HA 0.020 4.361 4.340 0.002 0.000 0.195 56 Q C 0.233 176.210 176.000 -0.038 0.000 0.964 56 Q CA 1.010 56.767 55.803 -0.078 0.000 0.833 56 Q CB 0.534 29.270 28.738 -0.002 0.000 0.910 56 Q HN 0.794 nan 8.270 nan 0.000 0.465 57 T N 0.646 115.158 114.554 -0.069 0.000 2.881 57 T HA 0.465 4.816 4.350 0.002 0.000 0.290 57 T C -1.392 173.324 174.700 0.027 0.000 1.000 57 T CA -0.511 61.617 62.100 0.048 0.000 0.978 57 T CB 0.942 69.859 68.868 0.083 0.000 0.997 57 T HN 0.041 nan 8.240 nan 0.000 0.443 58 F N 2.283 122.423 119.950 0.315 0.000 2.420 58 F HA 0.595 5.123 4.527 0.002 0.000 0.342 58 F C 0.716 176.844 175.800 0.547 0.000 1.113 58 F CA -0.954 57.310 58.000 0.440 0.000 1.059 58 F CB 1.420 40.677 39.000 0.429 0.000 1.128 58 F HN 0.269 nan 8.300 nan 0.000 0.475 59 R N 4.278 125.159 120.500 0.635 0.000 2.393 59 R HA 0.597 4.938 4.340 0.002 0.000 0.315 59 R C -1.787 174.550 176.300 0.062 0.000 0.952 59 R CA -0.921 55.398 56.100 0.365 0.000 0.842 59 R CB 1.194 31.658 30.300 0.274 0.000 1.163 59 R HN 0.701 nan 8.270 nan 0.000 0.450 60 L N 3.542 124.549 121.223 -0.361 0.000 2.292 60 L HA 0.356 4.697 4.340 0.002 0.000 0.284 60 L C -0.886 175.850 176.870 -0.224 0.000 1.065 60 L CA 0.278 54.816 54.840 -0.504 0.000 0.806 60 L CB 1.395 42.788 42.059 -1.110 0.000 1.175 60 L HN 0.660 nan 8.230 nan 0.000 0.431 61 E N 5.286 125.387 120.200 -0.164 0.000 2.113 61 E HA 0.350 4.701 4.350 0.002 0.000 0.273 61 E C -0.889 175.585 176.600 -0.210 0.000 0.924 61 E CA -0.472 55.850 56.400 -0.130 0.000 0.764 61 E CB 0.967 30.586 29.700 -0.135 0.000 1.104 61 E HN 0.453 nan 8.360 nan 0.000 0.406 62 R N 3.358 123.712 120.500 -0.242 0.000 2.419 62 R HA 0.089 4.430 4.340 0.002 0.000 0.305 62 R C 0.302 176.415 176.300 -0.311 0.000 1.242 62 R CA -0.203 55.620 56.100 -0.463 0.000 1.105 62 R CB 0.457 30.567 30.300 -0.317 0.000 1.116 62 R HN 0.524 nan 8.270 nan 0.000 0.523 63 E N 1.047 121.065 120.200 -0.304 0.000 2.285 63 E HA -0.111 4.240 4.350 0.002 0.000 0.194 63 E C 1.719 178.248 176.600 -0.118 0.000 0.997 63 E CA 1.219 57.544 56.400 -0.125 0.000 0.845 63 E CB 0.253 29.973 29.700 0.034 0.000 0.782 63 E HN 0.541 nan 8.360 nan 0.000 0.491 64 S N 1.035 116.636 115.700 -0.166 0.000 2.355 64 S HA -0.066 4.405 4.470 0.002 0.000 0.222 64 S C 1.833 176.380 174.600 -0.088 0.000 1.031 64 S CA 0.635 58.767 58.200 -0.114 0.000 0.993 64 S CB -0.163 62.972 63.200 -0.109 0.000 0.859 64 S HN 0.128 nan 8.310 nan 0.000 0.453 65 R N 0.700 121.142 120.500 -0.097 0.000 2.468 65 R HA 0.375 4.715 4.340 0.002 0.000 0.280 65 R C -0.186 176.081 176.300 -0.056 0.000 0.963 65 R CA 0.168 56.229 56.100 -0.066 0.000 1.083 65 R CB 0.193 30.459 30.300 -0.057 0.000 1.200 65 R HN 0.302 nan 8.270 nan 0.000 0.541 66 S N 1.514 117.175 115.700 -0.065 0.000 3.447 66 S HA -0.162 4.309 4.470 0.002 0.000 0.371 66 S C 0.252 174.853 174.600 0.001 0.000 0.951 66 S CA 1.176 59.352 58.200 -0.040 0.000 1.269 66 S CB -1.042 62.138 63.200 -0.033 0.000 0.919 66 S HN 0.667 nan 8.310 nan 0.000 0.516 67 T N -0.712 113.839 114.554 -0.005 0.000 2.883 67 T HA 0.891 5.241 4.350 0.002 0.000 0.284 67 T C -0.515 174.244 174.700 0.098 0.000 1.041 67 T CA -0.609 61.508 62.100 0.028 0.000 1.007 67 T CB 1.994 70.831 68.868 -0.052 0.000 1.220 67 T HN 0.702 nan 8.240 nan 0.000 0.552 68 Y N -1.556 118.695 120.300 -0.082 0.000 2.725 68 Y HA 0.764 5.315 4.550 0.001 0.000 0.333 68 Y C -1.881 173.989 175.900 -0.050 0.000 1.242 68 Y CA -1.441 56.600 58.100 -0.099 0.000 1.059 68 Y CB 0.961 39.357 38.460 -0.107 0.000 1.306 68 Y HN 0.712 nan 8.280 nan 0.000 0.454 69 N N 0.933 119.669 118.700 0.060 0.000 2.352 69 N HA 0.372 5.113 4.740 0.002 0.000 0.291 69 N C -2.241 173.467 175.510 0.330 0.000 1.040 69 N CA -0.788 52.318 53.050 0.093 0.000 0.864 69 N CB 1.680 40.229 38.487 0.103 0.000 1.440 69 N HN 0.494 nan 8.380 nan 0.000 0.483 70 D N 0.385 121.024 120.400 0.399 0.000 2.198 70 D HA 0.519 5.160 4.640 0.002 0.000 0.247 70 D C -0.570 175.999 176.300 0.448 0.000 1.010 70 D CA 0.037 54.326 54.000 0.481 0.000 0.880 70 D CB 1.883 42.937 40.800 0.424 0.000 1.209 70 D HN 0.241 nan 8.370 nan 0.000 0.451 71 T N 0.632 115.457 114.554 0.452 0.000 2.993 71 T HA 0.266 4.617 4.350 0.002 0.000 0.312 71 T C -0.200 174.637 174.700 0.227 0.000 1.115 71 T CA -0.496 61.761 62.100 0.263 0.000 1.027 71 T CB 1.062 69.987 68.868 0.096 0.000 1.116 71 T HN 0.069 nan 8.240 nan 0.000 0.464 72 E N 1.854 122.142 120.200 0.147 0.000 2.474 72 E HA 0.165 4.516 4.350 0.002 0.000 0.195 72 E C -0.139 176.514 176.600 0.088 0.000 1.039 72 E CA -0.038 56.431 56.400 0.114 0.000 0.881 72 E CB 0.274 30.023 29.700 0.082 0.000 0.970 72 E HN 0.529 nan 8.360 nan 0.000 0.486 73 D N 0.879 121.321 120.400 0.070 0.000 2.545 73 D HA 0.033 4.674 4.640 0.002 0.000 0.227 73 D C -0.905 175.423 176.300 0.046 0.000 1.150 73 D CA -0.053 53.967 54.000 0.033 0.000 1.046 73 D CB -0.032 40.763 40.800 -0.008 0.000 1.098 73 D HN -0.218 nan 8.370 nan 0.000 0.502 74 V N 2.344 122.307 119.914 0.082 0.000 2.483 74 V HA 0.621 4.742 4.120 0.002 0.000 0.295 74 V C 0.374 176.504 176.094 0.060 0.000 1.035 74 V CA -0.609 61.766 62.300 0.125 0.000 0.896 74 V CB 1.618 33.550 31.823 0.182 0.000 0.986 74 V HN 0.593 nan 8.190 nan 0.000 0.447 75 S N 3.602 119.328 115.700 0.043 0.000 2.651 75 S HA 0.676 5.147 4.470 0.002 0.000 0.279 75 S C -1.249 173.359 174.600 0.013 0.000 1.148 75 S CA -1.077 57.133 58.200 0.016 0.000 0.837 75 S CB 2.043 65.240 63.200 -0.004 0.000 1.138 75 S HN 0.609 nan 8.310 nan 0.000 0.478 76 Q N -0.041 119.761 119.800 0.003 0.000 2.274 76 Q HA 0.673 5.014 4.340 0.002 0.000 0.260 76 Q C 0.392 176.387 176.000 -0.009 0.000 0.974 76 Q CA -0.763 55.039 55.803 -0.001 0.000 0.876 76 Q CB 1.907 30.644 28.738 -0.003 0.000 1.297 76 Q HN 0.890 nan 8.270 nan 0.000 0.446 77 A N 1.409 124.222 122.820 -0.012 0.000 2.220 77 A HA 0.176 4.497 4.320 0.002 0.000 0.211 77 A C 0.477 178.055 177.584 -0.010 0.000 1.176 77 A CA 0.708 52.736 52.037 -0.014 0.000 0.834 77 A CB 0.451 19.441 19.000 -0.017 0.000 0.868 77 A HN 0.681 nan 8.150 nan 0.000 0.488 78 S N -3.003 112.692 115.700 -0.008 0.000 2.636 78 S HA 0.500 4.971 4.470 0.002 0.000 0.268 78 S C -2.951 171.645 174.600 -0.007 0.000 1.159 78 S CA -0.639 57.558 58.200 -0.006 0.000 0.815 78 S CB 0.840 64.037 63.200 -0.005 0.000 1.130 78 S HN -0.134 nan 8.310 nan 0.000 0.471 79 P HA 0.076 nan 4.420 nan 0.000 0.223 79 P C 0.761 178.055 177.300 -0.010 0.000 1.151 79 P CA 1.066 64.161 63.100 -0.009 0.000 0.787 79 P CB -0.063 31.632 31.700 -0.007 0.000 0.788 80 S N -2.208 113.487 115.700 -0.009 0.000 2.624 80 S HA 0.270 4.741 4.470 0.002 0.000 0.246 80 S C 0.134 174.728 174.600 -0.010 0.000 1.072 80 S CA -0.420 57.774 58.200 -0.010 0.000 1.045 80 S CB -0.151 63.046 63.200 -0.005 0.000 0.851 80 S HN -0.064 nan 8.310 nan 0.000 0.480 81 E N 1.457 121.651 120.200 -0.010 0.000 2.352 81 E HA 0.478 4.829 4.350 0.002 0.000 0.280 81 E C -1.507 175.095 176.600 0.003 0.000 0.930 81 E CA -0.186 56.211 56.400 -0.004 0.000 0.765 81 E CB 2.356 32.056 29.700 -0.000 0.000 1.219 81 E HN 0.370 nan 8.360 nan 0.000 0.434 82 S N 2.378 118.096 115.700 0.029 0.000 2.632 82 S HA 0.821 5.292 4.470 0.002 0.000 0.289 82 S C -0.746 173.928 174.600 0.124 0.000 1.115 82 S CA -0.618 57.630 58.200 0.080 0.000 0.889 82 S CB 2.199 65.455 63.200 0.093 0.000 1.116 82 S HN 0.571 nan 8.310 nan 0.000 0.486 83 E N 0.158 120.383 120.200 0.042 0.000 2.430 83 E HA 0.748 5.099 4.350 0.002 0.000 0.279 83 E C -1.303 175.078 176.600 -0.365 0.000 1.003 83 E CA -1.605 54.595 56.400 -0.332 0.000 0.801 83 E CB 1.436 31.003 29.700 -0.223 0.000 1.313 83 E HN 1.028 nan 8.360 nan 0.000 0.459 84 A N 1.173 123.584 122.820 -0.682 0.000 2.556 84 A HA 0.799 5.120 4.320 0.002 0.000 0.294 84 A C -1.141 176.187 177.584 -0.427 0.000 1.091 84 A CA -0.878 50.907 52.037 -0.420 0.000 0.704 84 A CB 1.737 20.575 19.000 -0.270 0.000 1.300 84 A HN 0.556 nan 8.150 nan 0.000 0.406 85 R N -0.317 119.910 120.500 -0.454 0.000 2.740 85 R HA 0.704 5.045 4.340 0.002 0.000 0.282 85 R C -1.912 174.080 176.300 -0.514 0.000 0.969 85 R CA -0.316 55.602 56.100 -0.304 0.000 0.918 85 R CB 1.745 31.961 30.300 -0.140 0.000 1.175 85 R HN 0.547 nan 8.270 nan 0.000 0.464 86 F N 1.059 121.078 119.950 0.115 0.000 2.539 86 F HA 0.444 4.972 4.527 0.001 0.000 0.328 86 F C 0.192 176.100 175.800 0.180 0.000 1.148 86 F CA -0.706 57.393 58.000 0.164 0.000 0.940 86 F CB 1.730 40.862 39.000 0.219 0.000 1.194 86 F HN 0.147 nan 8.300 nan 0.000 0.438 87 R N 4.246 124.904 120.500 0.265 0.000 2.393 87 R HA 0.661 5.002 4.340 0.002 0.000 0.310 87 R C -1.147 175.271 176.300 0.197 0.000 0.968 87 R CA -0.517 55.692 56.100 0.182 0.000 0.867 87 R CB 1.052 31.416 30.300 0.106 0.000 1.124 87 R HN 0.714 nan 8.270 nan 0.000 0.450 88 I N 4.651 125.322 120.570 0.168 0.000 2.359 88 I HA 0.075 4.245 4.170 0.002 0.000 0.284 88 I C 0.346 176.540 176.117 0.129 0.000 1.018 88 I CA -0.606 60.787 61.300 0.156 0.000 1.173 88 I CB 1.610 39.715 38.000 0.175 0.000 1.326 88 I HN 0.636 nan 8.210 nan 0.000 0.462 89 D N 2.917 123.384 120.400 0.111 0.000 2.088 89 D HA -0.135 4.506 4.640 0.002 0.000 0.191 89 D C 0.989 177.350 176.300 0.101 0.000 0.992 89 D CA 1.676 55.733 54.000 0.095 0.000 0.831 89 D CB 0.315 41.151 40.800 0.059 0.000 0.973 89 D HN 0.429 nan 8.370 nan 0.000 0.447 90 S N 0.402 116.150 115.700 0.080 0.000 2.566 90 S HA 0.399 4.870 4.470 0.002 0.000 0.324 90 S C -0.419 174.222 174.600 0.068 0.000 1.081 90 S CA -0.900 57.341 58.200 0.068 0.000 1.105 90 S CB 0.660 63.891 63.200 0.052 0.000 0.981 90 S HN 0.064 nan 8.310 nan 0.000 0.464 91 V N 4.383 124.333 119.914 0.061 0.000 2.521 91 V HA 0.631 4.752 4.120 0.002 0.000 0.286 91 V C 0.455 176.584 176.094 0.058 0.000 1.034 91 V CA -0.337 62.001 62.300 0.063 0.000 1.045 91 V CB 0.163 32.011 31.823 0.042 0.000 0.974 91 V HN 0.877 nan 8.190 nan 0.000 0.480 92 S N 2.099 117.840 115.700 0.068 0.000 2.747 92 S HA 0.507 4.978 4.470 0.002 0.000 0.300 92 S C 0.712 175.348 174.600 0.060 0.000 1.121 92 S CA -0.085 58.148 58.200 0.055 0.000 0.995 92 S CB 1.750 64.980 63.200 0.051 0.000 1.113 92 S HN 0.793 nan 8.310 nan 0.000 0.547 93 E N 0.970 121.198 120.200 0.047 0.000 2.204 93 E HA 0.069 4.420 4.350 0.002 0.000 0.194 93 E C 1.891 178.522 176.600 0.051 0.000 0.989 93 E CA 1.561 57.988 56.400 0.045 0.000 0.824 93 E CB -1.030 28.689 29.700 0.031 0.000 0.756 93 E HN 0.860 nan 8.360 nan 0.000 0.477 94 G N -0.296 108.533 108.800 0.048 0.000 2.559 94 G HA2 -0.243 3.718 3.960 0.002 0.000 0.216 94 G HA3 -0.243 3.718 3.960 0.002 0.000 0.216 94 G C 1.313 176.255 174.900 0.070 0.000 1.126 94 G CA 0.649 45.775 45.100 0.044 0.000 0.778 94 G HN 0.312 nan 8.290 nan 0.000 0.543 95 N N 0.322 119.089 118.700 0.111 0.000 2.300 95 N HA 0.171 4.912 4.740 0.002 0.000 0.179 95 N C 1.403 177.073 175.510 0.266 0.000 1.016 95 N CA 0.128 53.300 53.050 0.202 0.000 0.876 95 N CB 0.057 38.668 38.487 0.207 0.000 0.979 95 N HN 0.309 nan 8.380 nan 0.000 0.432 96 A N 0.688 123.614 122.820 0.177 0.000 2.498 96 A HA 0.516 4.837 4.320 0.002 0.000 0.239 96 A C 0.856 178.535 177.584 0.157 0.000 1.068 96 A CA 0.737 52.883 52.037 0.181 0.000 0.766 96 A CB -0.157 18.905 19.000 0.103 0.000 1.003 96 A HN 0.359 nan 8.150 nan 0.000 0.497 97 G N 1.323 110.243 108.800 0.199 0.000 2.357 97 G HA2 0.353 4.314 3.960 0.002 0.000 0.289 97 G HA3 0.353 4.314 3.960 0.002 0.000 0.289 97 G C -3.597 171.390 174.900 0.145 0.000 1.302 97 G CA -0.521 44.631 45.100 0.088 0.000 0.936 97 G HN 0.621 nan 8.290 nan 0.000 0.513 98 P HA 0.549 nan 4.420 nan 0.000 0.276 98 P C -1.285 175.998 177.300 -0.027 0.000 1.235 98 P CA 0.144 63.295 63.100 0.084 0.000 0.772 98 P CB 0.325 32.003 31.700 -0.037 0.000 0.871 99 Y N 1.800 122.168 120.300 0.114 0.000 2.477 99 Y HA 0.586 5.137 4.550 0.001 0.000 0.347 99 Y C 0.847 176.725 175.900 -0.036 0.000 0.981 99 Y CA -0.553 57.513 58.100 -0.058 0.000 1.033 99 Y CB 2.423 40.710 38.460 -0.288 0.000 1.245 99 Y HN 0.183 nan 8.280 nan 0.000 0.455 100 R N 0.824 121.323 120.500 -0.002 0.000 2.869 100 R HA 0.855 5.196 4.340 0.002 0.000 0.263 100 R C -1.437 174.828 176.300 -0.058 0.000 1.066 100 R CA -0.853 55.191 56.100 -0.093 0.000 0.960 100 R CB 2.024 32.154 30.300 -0.283 0.000 1.221 100 R HN 0.867 nan 8.270 nan 0.000 0.474 101 c N -0.506 118.092 118.600 -0.003 0.000 2.994 101 c HA 0.908 5.479 4.570 0.002 0.000 0.304 101 c C -0.489 173.680 174.090 0.133 0.000 1.273 101 c CA -0.842 55.537 56.329 0.082 0.000 1.537 101 c CB 0.937 43.559 42.510 0.187 0.000 2.001 101 c HN 0.932 nan 8.230 nan 0.000 0.471 102 I N 1.464 122.168 120.570 0.224 0.000 2.913 102 I HA 0.750 4.921 4.170 0.002 0.000 0.302 102 I C -1.529 174.849 176.117 0.435 0.000 1.246 102 I CA -0.753 60.676 61.300 0.215 0.000 1.010 102 I CB 2.279 40.320 38.000 0.068 0.000 1.259 102 I HN 0.992 nan 8.210 nan 0.000 0.434 103 Y N 4.309 124.788 120.300 0.299 0.000 2.570 103 Y HA 0.617 5.168 4.550 0.001 0.000 0.345 103 Y C -1.903 173.956 175.900 -0.069 0.000 1.014 103 Y CA -1.243 56.881 58.100 0.039 0.000 1.063 103 Y CB 0.995 39.187 38.460 -0.447 0.000 1.272 103 Y HN 0.509 nan 8.280 nan 0.000 0.477 104 Y N 2.767 122.816 120.300 -0.418 0.000 2.334 104 Y HA 0.459 5.009 4.550 0.002 0.000 0.336 104 Y C -0.832 174.869 175.900 -0.333 0.000 0.960 104 Y CA -1.349 56.264 58.100 -0.811 0.000 1.164 104 Y CB 1.167 38.714 38.460 -1.521 0.000 1.155 104 Y HN 0.767 nan 8.280 nan 0.000 0.478 105 K N 8.832 128.815 120.400 -0.695 0.000 2.572 105 K HA 0.470 4.791 4.320 0.002 0.000 0.244 105 K C -2.927 173.227 176.600 -0.744 0.000 0.965 105 K CA -2.217 53.758 56.287 -0.520 0.000 0.943 105 K CB 1.137 33.563 32.500 -0.123 0.000 1.154 105 K HN 0.359 nan 8.250 nan 0.000 0.447 106 P HA -0.105 nan 4.420 nan 0.000 0.261 106 P C -2.238 174.875 177.300 -0.311 0.000 1.158 106 P CA -0.462 62.306 63.100 -0.554 0.000 0.758 106 P CB 0.243 31.799 31.700 -0.240 0.000 0.763 107 P HA 0.141 nan 4.420 nan 0.000 0.261 107 P C -0.127 177.094 177.300 -0.132 0.000 1.268 107 P CA 0.767 63.786 63.100 -0.136 0.000 0.833 107 P CB 0.663 32.341 31.700 -0.037 0.000 1.231 108 K N -1.091 119.118 120.400 -0.318 0.000 2.400 108 K HA 0.380 4.701 4.320 0.002 0.000 0.246 108 K C -1.081 175.392 176.600 -0.211 0.000 0.995 108 K CA -0.711 55.512 56.287 -0.107 0.000 0.840 108 K CB 1.177 33.655 32.500 -0.037 0.000 1.293 108 K HN -0.154 nan 8.250 nan 0.000 0.445 109 W N 1.653 123.006 121.300 0.087 0.000 2.261 109 W HA 0.142 4.803 4.660 0.001 0.000 0.323 109 W C 0.996 177.385 176.519 -0.217 0.000 1.243 109 W CA -0.034 57.310 57.345 -0.002 0.000 1.210 109 W CB 1.054 30.523 29.460 0.015 0.000 1.149 109 W HN 0.561 nan 8.180 nan 0.000 0.562 110 S N 1.902 117.462 115.700 -0.234 0.000 2.606 110 S HA 0.178 4.649 4.470 0.002 0.000 0.257 110 S C 0.275 174.774 174.600 -0.169 0.000 1.327 110 S CA -0.775 57.156 58.200 -0.450 0.000 0.984 110 S CB 0.695 63.147 63.200 -1.247 0.000 0.941 110 S HN 0.462 nan 8.310 nan 0.000 0.576 111 E N 0.841 120.958 120.200 -0.139 0.000 2.391 111 E HA 0.154 4.505 4.350 0.002 0.000 0.255 111 E C 0.099 176.654 176.600 -0.075 0.000 1.187 111 E CA -0.281 56.073 56.400 -0.076 0.000 0.941 111 E CB 0.225 29.898 29.700 -0.044 0.000 1.010 111 E HN 0.600 nan 8.360 nan 0.000 0.458 112 Q N 0.724 120.479 119.800 -0.076 0.000 2.364 112 Q HA 0.067 4.408 4.340 0.002 0.000 0.267 112 Q C 0.327 176.285 176.000 -0.069 0.000 0.999 112 Q CA 0.024 55.769 55.803 -0.097 0.000 0.886 112 Q CB 0.640 29.282 28.738 -0.160 0.000 1.243 112 Q HN 0.575 nan 8.270 nan 0.000 0.415 113 S N 1.572 117.244 115.700 -0.048 0.000 2.589 113 S HA 0.047 4.518 4.470 0.002 0.000 0.265 113 S C 0.264 174.800 174.600 -0.108 0.000 1.342 113 S CA -0.730 57.458 58.200 -0.020 0.000 1.005 113 S CB 0.777 63.996 63.200 0.032 0.000 0.909 113 S HN 0.527 nan 8.310 nan 0.000 0.555 114 D N -0.033 120.341 120.400 -0.044 0.000 2.362 114 D HA 0.134 4.775 4.640 0.002 0.000 0.238 114 D C -0.448 175.805 176.300 -0.079 0.000 1.212 114 D CA 0.194 54.170 54.000 -0.041 0.000 0.902 114 D CB 0.133 40.960 40.800 0.045 0.000 1.180 114 D HN 0.587 nan 8.370 nan 0.000 0.445 115 Y N 0.297 120.627 120.300 0.051 0.000 2.336 115 Y HA 0.282 4.833 4.550 0.002 0.000 0.331 115 Y C 0.508 176.459 175.900 0.085 0.000 1.211 115 Y CA -0.352 57.784 58.100 0.060 0.000 1.346 115 Y CB 0.816 39.301 38.460 0.042 0.000 1.271 115 Y HN 0.170 nan 8.280 nan 0.000 0.538 116 L N 2.878 124.286 121.223 0.309 0.000 2.386 116 L HA 0.407 4.748 4.340 0.002 0.000 0.271 116 L C -0.931 176.120 176.870 0.302 0.000 0.993 116 L CA -0.655 54.339 54.840 0.257 0.000 0.819 116 L CB 2.032 44.239 42.059 0.247 0.000 1.294 116 L HN 0.650 nan 8.230 nan 0.000 0.414 117 E N 3.424 123.759 120.200 0.225 0.000 2.151 117 E HA 0.416 4.766 4.350 0.002 0.000 0.275 117 E C -1.509 175.215 176.600 0.207 0.000 0.936 117 E CA -0.829 55.702 56.400 0.217 0.000 0.777 117 E CB 1.478 31.252 29.700 0.123 0.000 1.108 117 E HN 0.528 nan 8.360 nan 0.000 0.401 118 L N 5.713 127.106 121.223 0.284 0.000 2.292 118 L HA 0.357 4.698 4.340 0.002 0.000 0.284 118 L C -1.336 175.620 176.870 0.143 0.000 1.065 118 L CA -0.146 54.812 54.840 0.197 0.000 0.806 118 L CB 0.905 43.120 42.059 0.259 0.000 1.175 118 L HN 0.622 nan 8.230 nan 0.000 0.431 119 L N 6.345 127.613 121.223 0.075 0.000 2.277 119 L HA 0.398 4.739 4.340 0.002 0.000 0.284 119 L C -0.588 176.304 176.870 0.036 0.000 1.028 119 L CA -0.709 54.162 54.840 0.053 0.000 0.835 119 L CB 1.501 43.580 42.059 0.033 0.000 1.215 119 L HN 0.294 nan 8.230 nan 0.000 0.425 120 V N 5.152 125.094 119.914 0.047 0.000 2.299 120 V HA 0.330 4.451 4.120 0.002 0.000 0.255 120 V C 0.065 176.173 176.094 0.024 0.000 1.100 120 V CA -0.180 62.141 62.300 0.036 0.000 0.938 120 V CB -0.117 31.737 31.823 0.052 0.000 1.139 120 V HN 0.848 nan 8.190 nan 0.000 0.490 121 K N 2.450 122.858 120.400 0.012 0.000 2.685 121 K HA 0.483 4.804 4.320 0.002 0.000 0.290 121 K C -1.036 175.565 176.600 0.001 0.000 1.018 121 K CA -1.165 55.127 56.287 0.009 0.000 0.860 121 K CB 1.431 33.937 32.500 0.010 0.000 1.498 121 K HN 0.260 nan 8.250 nan 0.000 0.390 122 E N 0.622 120.823 120.200 0.001 0.000 2.481 122 E HA 0.152 4.503 4.350 0.002 0.000 0.263 122 E C 0.039 176.636 176.600 -0.006 0.000 0.992 122 E CA 0.211 56.609 56.400 -0.003 0.000 0.938 122 E CB 0.478 30.177 29.700 -0.000 0.000 0.933 122 E HN 0.563 nan 8.360 nan 0.000 0.453 123 A N 0.000 122.813 122.820 -0.011 0.000 2.254 123 A HA 0.000 4.321 4.320 0.002 0.000 0.244 123 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 123 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486