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 1qab_1_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEQFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVV 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.007 174.990 0.028 0.000 1.270 10 C CA 0.000 59.082 59.018 0.107 0.000 1.963 10 C CB 0.000 27.940 27.740 0.333 0.000 2.134 11 P HA 0.399 nan 4.420 nan 0.000 0.277 11 P C 0.466 177.676 177.300 -0.150 0.000 1.276 11 P CA -0.334 62.724 63.100 -0.071 0.000 0.788 11 P CB 0.353 32.020 31.700 -0.057 0.000 1.114 12 L N -1.887 119.221 121.223 -0.193 0.000 4.060 12 L HA -0.186 4.154 4.340 0.000 0.000 0.467 12 L C -0.337 176.395 176.870 -0.231 0.000 1.157 12 L CA 0.797 55.478 54.840 -0.264 0.000 0.719 12 L CB -1.344 40.411 42.059 -0.506 0.000 1.606 12 L HN 0.352 nan 8.230 nan 0.000 0.822 13 M N 1.369 120.821 119.600 -0.246 0.000 2.105 13 M HA 0.395 4.875 4.480 0.000 0.000 0.350 13 M C -0.477 175.640 176.300 -0.305 0.000 1.308 13 M CA -0.392 54.663 55.300 -0.408 0.000 1.108 13 M CB 0.740 32.931 32.600 -0.681 0.000 1.622 13 M HN 0.151 nan 8.290 nan 0.000 0.468 14 V N 5.853 125.612 119.914 -0.258 0.000 2.617 14 V HA 0.485 4.605 4.120 0.000 0.000 0.298 14 V C -0.187 175.808 176.094 -0.165 0.000 1.048 14 V CA -0.475 61.720 62.300 -0.174 0.000 0.964 14 V CB 1.977 33.723 31.823 -0.129 0.000 1.004 14 V HN 0.855 nan 8.190 nan 0.000 0.466 15 K N 2.304 122.630 120.400 -0.125 0.000 2.444 15 K HA 0.880 5.201 4.320 0.000 0.000 0.252 15 K C -1.986 174.559 176.600 -0.091 0.000 0.993 15 K CA -0.521 55.710 56.287 -0.094 0.000 0.847 15 K CB 2.439 34.893 32.500 -0.076 0.000 1.340 15 K HN 0.419 nan 8.250 nan 0.000 0.446 16 V N 2.654 122.515 119.914 -0.089 0.000 3.012 16 V HA 0.526 4.647 4.120 0.000 0.000 0.307 16 V C -1.261 174.785 176.094 -0.080 0.000 1.166 16 V CA -0.942 61.289 62.300 -0.115 0.000 0.974 16 V CB 1.885 33.581 31.823 -0.211 0.000 1.040 16 V HN 0.659 nan 8.190 nan 0.000 0.428 17 L N 1.889 123.082 121.223 -0.050 0.000 2.422 17 L HA 0.637 4.977 4.340 0.000 0.000 0.264 17 L C -1.091 175.820 176.870 0.069 0.000 0.984 17 L CA -0.566 54.281 54.840 0.013 0.000 0.819 17 L CB 2.353 44.434 42.059 0.037 0.000 1.330 17 L HN 0.558 nan 8.230 nan 0.000 0.410 18 D N 0.624 121.109 120.400 0.142 0.000 2.264 18 D HA 0.495 5.135 4.640 0.000 0.000 0.249 18 D C 0.198 176.630 176.300 0.221 0.000 1.070 18 D CA -0.003 54.172 54.000 0.291 0.000 0.912 18 D CB 2.450 43.484 40.800 0.390 0.000 1.193 18 D HN 0.667 nan 8.370 nan 0.000 0.427 19 A N 2.491 125.459 122.820 0.247 0.000 2.167 19 A HA 0.095 4.415 4.320 0.000 0.000 0.208 19 A C 1.847 179.508 177.584 0.128 0.000 1.198 19 A CA 0.149 52.279 52.037 0.155 0.000 0.863 19 A CB 0.135 19.220 19.000 0.142 0.000 0.904 19 A HN 0.435 nan 8.150 nan 0.000 0.484 20 V N -0.064 119.947 119.914 0.162 0.000 2.788 20 V HA -0.003 4.117 4.120 0.000 0.000 0.251 20 V C 1.781 177.934 176.094 0.098 0.000 1.068 20 V CA 1.338 63.688 62.300 0.084 0.000 1.090 20 V CB -0.642 31.180 31.823 -0.002 0.000 0.710 20 V HN 0.485 nan 8.190 nan 0.000 0.467 21 R N 0.196 120.791 120.500 0.158 0.000 2.596 21 R HA 0.318 4.658 4.340 0.000 0.000 0.369 21 R C 1.243 177.610 176.300 0.111 0.000 1.042 21 R CA 0.379 56.554 56.100 0.125 0.000 1.120 21 R CB 0.632 31.021 30.300 0.148 0.000 1.353 21 R HN 0.426 nan 8.270 nan 0.000 0.564 22 G N 2.564 111.430 108.800 0.109 0.000 2.359 22 G HA2 -0.329 3.631 3.960 0.000 0.000 0.278 22 G HA3 -0.329 3.631 3.960 0.000 0.000 0.278 22 G C -0.030 174.921 174.900 0.085 0.000 0.872 22 G CA 1.272 46.424 45.100 0.088 0.000 1.185 22 G HN 0.465 nan 8.290 nan 0.000 0.474 23 S N -0.914 114.851 115.700 0.110 0.000 2.596 23 S HA 0.833 5.303 4.470 0.000 0.000 0.270 23 S C -3.214 171.449 174.600 0.106 0.000 1.155 23 S CA -1.491 56.768 58.200 0.098 0.000 0.827 23 S CB 2.812 66.075 63.200 0.106 0.000 1.130 23 S HN 0.041 nan 8.310 nan 0.000 0.467 24 P HA 0.296 nan 4.420 nan 0.000 0.268 24 P C -0.471 176.862 177.300 0.055 0.000 1.204 24 P CA -0.138 62.989 63.100 0.046 0.000 0.768 24 P CB 0.371 32.092 31.700 0.036 0.000 0.842 25 A N 4.827 127.615 122.820 -0.054 0.000 3.074 25 A HA 0.165 4.485 4.320 0.000 0.000 0.251 25 A C 0.572 178.089 177.584 -0.112 0.000 1.695 25 A CA -0.414 51.490 52.037 -0.221 0.000 1.343 25 A CB -1.556 17.044 19.000 -0.668 0.000 1.078 25 A HN 0.504 nan 8.150 nan 0.000 0.644 26 I N 0.461 121.063 120.570 0.054 0.000 2.742 26 I HA -0.094 4.077 4.170 0.000 0.000 0.287 26 I C 0.709 176.868 176.117 0.070 0.000 1.186 26 I CA 0.665 61.995 61.300 0.050 0.000 1.417 26 I CB -0.392 37.646 38.000 0.063 0.000 1.377 26 I HN 0.757 nan 8.210 nan 0.000 0.556 27 N N 2.276 120.989 118.700 0.021 0.000 2.994 27 N HA -0.124 4.616 4.740 0.000 0.000 0.246 27 N C -0.724 174.796 175.510 0.016 0.000 1.061 27 N CA -0.150 52.917 53.050 0.029 0.000 0.845 27 N CB -0.604 37.917 38.487 0.058 0.000 1.119 27 N HN 0.330 nan 8.380 nan 0.000 0.551 28 V N 1.630 121.511 119.914 -0.056 0.000 2.338 28 V HA 0.471 4.591 4.120 0.000 0.000 0.255 28 V C 0.993 177.045 176.094 -0.070 0.000 1.082 28 V CA 0.004 62.232 62.300 -0.120 0.000 0.951 28 V CB 0.507 32.152 31.823 -0.297 0.000 1.102 28 V HN 0.352 nan 8.190 nan 0.000 0.489 29 A N 5.654 128.469 122.820 -0.009 0.000 2.580 29 A HA 0.342 4.662 4.320 0.000 0.000 0.244 29 A C -0.069 177.550 177.584 0.057 0.000 1.045 29 A CA 0.409 52.473 52.037 0.046 0.000 0.761 29 A CB -0.016 19.083 19.000 0.164 0.000 0.962 29 A HN 0.688 nan 8.150 nan 0.000 0.512 30 V N 4.678 124.576 119.914 -0.027 0.000 2.577 30 V HA 0.448 4.568 4.120 0.000 0.000 0.303 30 V C -0.892 175.109 176.094 -0.155 0.000 1.042 30 V CA -0.555 61.740 62.300 -0.009 0.000 0.872 30 V CB 1.767 33.551 31.823 -0.064 0.000 0.998 30 V HN 0.992 nan 8.190 nan 0.000 0.423 31 H N 1.920 121.030 119.070 0.067 0.000 2.589 31 H HA 0.760 5.316 4.556 0.000 0.000 0.351 31 H C -0.574 174.866 175.328 0.187 0.000 1.074 31 H CA -0.542 55.571 56.048 0.108 0.000 1.203 31 H CB 2.079 31.998 29.762 0.261 0.000 1.558 31 H HN 0.455 nan 8.280 nan 0.000 0.522 32 V N 3.255 123.208 119.914 0.064 0.000 2.769 32 V HA 0.514 4.634 4.120 0.000 0.000 0.312 32 V C -0.762 175.295 176.094 -0.063 0.000 1.058 32 V CA -0.733 61.643 62.300 0.126 0.000 0.952 32 V CB 1.229 33.067 31.823 0.025 0.000 1.019 32 V HN 0.518 nan 8.190 nan 0.000 0.445 33 F N 1.417 121.416 119.950 0.081 0.000 2.578 33 F HA 0.652 5.179 4.527 0.000 0.000 0.311 33 F C -0.033 175.921 175.800 0.256 0.000 1.094 33 F CA -0.849 57.260 58.000 0.182 0.000 0.923 33 F CB 2.058 41.096 39.000 0.063 0.000 1.230 33 F HN 0.329 nan 8.300 nan 0.000 0.450 34 R N 2.647 123.410 120.500 0.438 0.000 2.320 34 R HA 0.339 4.679 4.340 0.000 0.000 0.319 34 R C -0.506 175.871 176.300 0.128 0.000 0.969 34 R CA -0.838 55.316 56.100 0.090 0.000 0.857 34 R CB 0.897 31.215 30.300 0.029 0.000 1.160 34 R HN 0.703 nan 8.270 nan 0.000 0.491 35 K N 3.606 124.045 120.400 0.065 0.000 2.473 35 K HA -0.001 4.319 4.320 0.000 0.000 0.277 35 K C -0.564 175.820 176.600 -0.359 0.000 1.052 35 K CA 0.327 56.258 56.287 -0.593 0.000 1.114 35 K CB 0.532 32.455 32.500 -0.962 0.000 0.869 35 K HN 0.615 nan 8.250 nan 0.000 0.481 36 A N 4.091 126.728 122.820 -0.304 0.000 2.246 36 A HA 0.514 4.834 4.320 0.000 0.000 0.291 36 A C 1.327 178.786 177.584 -0.209 0.000 1.103 36 A CA 0.135 52.055 52.037 -0.195 0.000 0.844 36 A CB 0.382 19.309 19.000 -0.122 0.000 1.136 36 A HN 0.982 nan 8.150 nan 0.000 0.500 37 A N 0.398 123.131 122.820 -0.145 0.000 1.892 37 A HA -0.189 4.131 4.320 0.000 0.000 0.218 37 A C 1.312 178.817 177.584 -0.132 0.000 1.188 37 A CA 2.172 54.134 52.037 -0.124 0.000 0.631 37 A CB -0.854 18.094 19.000 -0.088 0.000 0.822 37 A HN 0.905 nan 8.150 nan 0.000 0.447 38 D N -0.822 119.502 120.400 -0.126 0.000 2.395 38 D HA 0.029 4.669 4.640 0.000 0.000 0.250 38 D C 0.255 176.455 176.300 -0.167 0.000 1.203 38 D CA 0.690 54.618 54.000 -0.119 0.000 0.872 38 D CB -1.065 39.681 40.800 -0.089 0.000 0.941 38 D HN 0.585 nan 8.370 nan 0.000 0.504 39 D N -1.553 118.707 120.400 -0.232 0.000 2.811 39 D HA -0.188 4.452 4.640 0.000 0.000 0.231 39 D C -1.036 175.007 176.300 -0.428 0.000 1.157 39 D CA 1.155 54.955 54.000 -0.333 0.000 0.716 39 D CB -1.184 39.477 40.800 -0.231 0.000 1.077 39 D HN 0.209 nan 8.370 nan 0.000 0.428 40 T N 0.215 114.537 114.554 -0.387 0.000 2.856 40 T HA 0.501 4.851 4.350 0.000 0.000 0.283 40 T C -0.529 173.989 174.700 -0.304 0.000 1.008 40 T CA -0.457 61.455 62.100 -0.314 0.000 0.997 40 T CB 0.725 69.524 68.868 -0.115 0.000 0.992 40 T HN 0.200 nan 8.240 nan 0.000 0.454 41 W N 3.150 124.471 121.300 0.035 0.000 2.311 41 W HA 0.400 5.061 4.660 0.000 0.000 0.310 41 W C 0.644 177.290 176.519 0.213 0.000 1.274 41 W CA -0.683 56.735 57.345 0.121 0.000 1.215 41 W CB 0.414 29.929 29.460 0.091 0.000 1.227 41 W HN 0.595 nan 8.180 nan 0.000 0.523 42 E N 3.851 124.309 120.200 0.431 0.000 2.218 42 E HA 0.416 4.766 4.350 0.000 0.000 0.263 42 E C -2.614 174.076 176.600 0.149 0.000 0.879 42 E CA -2.660 53.891 56.400 0.252 0.000 0.762 42 E CB 1.437 31.206 29.700 0.114 0.000 1.166 42 E HN 0.008 nan 8.360 nan 0.000 0.415 43 P HA -0.171 nan 4.420 nan 0.000 0.266 43 P C -1.036 176.210 177.300 -0.090 0.000 1.162 43 P CA 0.646 63.539 63.100 -0.344 0.000 0.758 43 P CB 0.220 31.800 31.700 -0.200 0.000 0.774 44 F N 2.009 121.806 119.950 -0.254 0.000 2.658 44 F HA 0.529 5.057 4.527 0.000 0.000 0.293 44 F C 0.233 175.999 175.800 -0.056 0.000 0.986 44 F CA 0.723 58.686 58.000 -0.060 0.000 1.182 44 F CB 0.751 39.798 39.000 0.080 0.000 0.965 44 F HN 0.470 nan 8.300 nan 0.000 0.659 45 A N -0.126 122.809 122.820 0.193 0.000 2.522 45 A HA 0.559 4.879 4.320 0.000 0.000 0.294 45 A C -1.102 176.458 177.584 -0.041 0.000 1.001 45 A CA -0.018 52.071 52.037 0.086 0.000 0.642 45 A CB 0.169 19.300 19.000 0.218 0.000 1.326 45 A HN 0.558 nan 8.150 nan 0.000 0.435 46 S N -0.880 114.758 115.700 -0.104 0.000 2.661 46 S HA 1.028 5.498 4.470 0.000 0.000 0.268 46 S C 0.027 174.509 174.600 -0.197 0.000 1.162 46 S CA 0.322 58.376 58.200 -0.244 0.000 0.817 46 S CB 0.887 63.802 63.200 -0.475 0.000 1.141 46 S HN 2.890 nan 8.310 nan 0.000 0.477 47 G N 0.085 108.732 108.800 -0.254 0.000 2.367 47 G HA2 0.477 4.437 3.960 0.000 0.000 0.272 47 G HA3 0.477 4.437 3.960 0.000 0.000 0.272 47 G C -2.391 172.442 174.900 -0.112 0.000 1.271 47 G CA -0.862 44.153 45.100 -0.142 0.000 0.893 47 G HN 0.763 nan 8.290 nan 0.000 0.485 48 K N 0.067 120.431 120.400 -0.061 0.000 2.435 48 K HA 0.637 4.957 4.320 0.000 0.000 0.251 48 K C -0.299 176.282 176.600 -0.032 0.000 0.954 48 K CA -0.612 55.649 56.287 -0.043 0.000 0.820 48 K CB 2.165 34.653 32.500 -0.020 0.000 1.292 48 K HN 0.807 nan 8.250 nan 0.000 0.436 49 T N -0.683 113.847 114.554 -0.040 0.000 2.901 49 T HA 0.111 4.461 4.350 0.000 0.000 0.301 49 T C 0.769 175.465 174.700 -0.008 0.000 1.012 49 T CA -0.738 61.344 62.100 -0.029 0.000 1.135 49 T CB 0.746 69.577 68.868 -0.063 0.000 0.936 49 T HN 0.592 nan 8.240 nan 0.000 0.539 50 S N 1.765 117.470 115.700 0.008 0.000 2.625 50 S HA 0.157 4.627 4.470 0.000 0.000 0.258 50 S C 1.196 175.803 174.600 0.011 0.000 1.256 50 S CA -0.497 57.706 58.200 0.006 0.000 0.983 50 S CB 0.105 63.305 63.200 -0.001 0.000 1.032 50 S HN 0.735 nan 8.310 nan 0.000 0.572 51 E N 0.611 120.817 120.200 0.010 0.000 2.209 51 E HA -0.099 4.251 4.350 0.000 0.000 0.196 51 E C 2.046 178.659 176.600 0.021 0.000 0.993 51 E CA 1.573 57.983 56.400 0.017 0.000 0.819 51 E CB -0.366 29.341 29.700 0.012 0.000 0.745 51 E HN 0.731 nan 8.360 nan 0.000 0.477 52 S N -2.192 113.519 115.700 0.018 0.000 2.575 52 S HA 0.244 4.714 4.470 0.000 0.000 0.215 52 S C 1.495 176.109 174.600 0.023 0.000 0.966 52 S CA 0.307 58.521 58.200 0.023 0.000 0.911 52 S CB 0.563 63.777 63.200 0.023 0.000 0.780 52 S HN 0.314 nan 8.310 nan 0.000 0.514 53 G N 0.364 109.173 108.800 0.015 0.000 2.132 53 G HA2 -0.209 3.751 3.960 0.000 0.000 0.234 53 G HA3 -0.209 3.751 3.960 0.000 0.000 0.234 53 G C -0.284 174.612 174.900 -0.006 0.000 0.989 53 G CA 0.138 45.232 45.100 -0.010 0.000 0.676 53 G HN 0.591 nan 8.290 nan 0.000 0.522 54 E N -0.935 119.295 120.200 0.049 0.000 2.281 54 E HA 0.792 5.142 4.350 0.000 0.000 0.262 54 E C -0.386 176.284 176.600 0.116 0.000 0.933 54 E CA -0.971 55.480 56.400 0.086 0.000 0.809 54 E CB 2.009 31.934 29.700 0.375 0.000 1.242 54 E HN 0.211 nan 8.360 nan 0.000 0.418 55 L N 3.167 124.426 121.223 0.059 0.000 2.549 55 L HA 0.279 4.619 4.340 0.000 0.000 0.260 55 L C -1.075 175.827 176.870 0.053 0.000 1.109 55 L CA -0.293 54.609 54.840 0.104 0.000 0.900 55 L CB -0.029 42.025 42.059 -0.010 0.000 1.119 55 L HN 0.698 nan 8.230 nan 0.000 0.471 56 H N 3.191 122.229 119.070 -0.053 0.000 3.469 56 H HA 0.285 4.841 4.556 0.000 0.000 0.129 56 H C 1.519 176.816 175.328 -0.051 0.000 1.536 56 H CA 0.415 56.430 56.048 -0.055 0.000 1.619 56 H CB -0.495 29.240 29.762 -0.045 0.000 1.021 56 H HN 0.571 nan 8.280 nan 0.000 0.712 57 G N 0.811 109.689 108.800 0.130 0.000 2.306 57 G HA2 -0.282 3.678 3.960 0.000 0.000 0.293 57 G HA3 -0.282 3.678 3.960 0.000 0.000 0.293 57 G C 0.762 175.677 174.900 0.026 0.000 0.764 57 G CA 0.998 46.127 45.100 0.048 0.000 0.883 57 G HN 0.330 nan 8.290 nan 0.000 0.479 58 L N -1.637 119.595 121.223 0.014 0.000 2.084 58 L HA 0.185 4.525 4.340 0.000 0.000 0.202 58 L C 1.907 178.830 176.870 0.088 0.000 1.074 58 L CA 1.594 56.452 54.840 0.029 0.000 0.757 58 L CB -0.049 42.004 42.059 -0.010 0.000 0.918 58 L HN 0.444 nan 8.230 nan 0.000 0.444 59 T N -2.050 112.544 114.554 0.066 0.000 2.591 59 T HA 0.454 4.804 4.350 0.000 0.000 0.274 59 T C -0.935 173.807 174.700 0.070 0.000 0.945 59 T CA -0.091 62.088 62.100 0.132 0.000 1.087 59 T CB 1.734 70.812 68.868 0.349 0.000 1.416 59 T HN 0.232 nan 8.240 nan 0.000 0.514 60 T N -0.972 113.655 114.554 0.122 0.000 2.903 60 T HA 0.508 4.858 4.350 0.000 0.000 0.299 60 T C 0.798 175.600 174.700 0.170 0.000 1.093 60 T CA -0.676 61.487 62.100 0.105 0.000 1.002 60 T CB 1.735 70.650 68.868 0.078 0.000 1.127 60 T HN 0.631 nan 8.240 nan 0.000 0.488 61 E N 0.905 121.186 120.200 0.136 0.000 2.108 61 E HA -0.246 4.104 4.350 0.000 0.000 0.203 61 E C 1.169 177.876 176.600 0.179 0.000 1.022 61 E CA 1.879 58.378 56.400 0.165 0.000 0.823 61 E CB 0.005 29.771 29.700 0.110 0.000 0.744 61 E HN 0.779 nan 8.360 nan 0.000 0.456 62 E N -0.641 119.639 120.200 0.134 0.000 2.437 62 E HA -0.027 4.323 4.350 0.000 0.000 0.189 62 E C 1.430 178.102 176.600 0.120 0.000 1.054 62 E CA -0.095 56.373 56.400 0.113 0.000 0.874 62 E CB 0.467 30.210 29.700 0.072 0.000 1.011 62 E HN 0.031 nan 8.360 nan 0.000 0.474 63 Q N -0.934 118.971 119.800 0.176 0.000 2.442 63 Q HA 0.117 4.457 4.340 0.000 0.000 0.228 63 Q C -0.265 175.936 176.000 0.335 0.000 0.902 63 Q CA 0.210 56.113 55.803 0.167 0.000 0.933 63 Q CB 0.279 29.085 28.738 0.112 0.000 1.071 63 Q HN 0.188 nan 8.270 nan 0.000 0.562 64 F N 3.436 123.522 119.950 0.226 0.000 2.541 64 F HA 0.229 4.756 4.527 0.000 0.000 0.347 64 F C 0.159 176.059 175.800 0.167 0.000 1.242 64 F CA -0.995 57.149 58.000 0.240 0.000 1.123 64 F CB -0.140 38.931 39.000 0.118 0.000 1.354 64 F HN -0.252 nan 8.300 nan 0.000 0.621 65 V N 1.923 121.821 119.914 -0.028 0.000 3.093 65 V HA 0.518 4.638 4.120 0.000 0.000 0.320 65 V C 0.087 176.101 176.094 -0.133 0.000 1.093 65 V CA -1.225 61.048 62.300 -0.045 0.000 1.016 65 V CB 1.308 33.158 31.823 0.045 0.000 1.096 65 V HN 0.512 nan 8.190 nan 0.000 0.452 66 E N 0.830 120.984 120.200 -0.077 0.000 2.413 66 E HA 0.494 4.844 4.350 0.000 0.000 0.263 66 E C 0.370 176.977 176.600 0.012 0.000 1.015 66 E CA 1.045 57.411 56.400 -0.057 0.000 0.916 66 E CB 0.731 30.423 29.700 -0.014 0.000 0.947 66 E HN 1.206 nan 8.360 nan 0.000 0.440 67 G N 1.872 110.714 108.800 0.069 0.000 2.344 67 G HA2 0.184 4.144 3.960 0.000 0.000 0.282 67 G HA3 0.184 4.144 3.960 0.000 0.000 0.282 67 G C -1.541 173.371 174.900 0.021 0.000 1.281 67 G CA -0.957 44.142 45.100 -0.001 0.000 0.877 67 G HN 0.345 nan 8.290 nan 0.000 0.494 68 I N 1.673 122.128 120.570 -0.191 0.000 2.390 68 I HA 0.425 4.595 4.170 0.000 0.000 0.283 68 I C -0.905 175.211 176.117 -0.003 0.000 1.016 68 I CA -0.525 60.749 61.300 -0.043 0.000 1.151 68 I CB 0.537 38.570 38.000 0.054 0.000 1.293 68 I HN 0.371 nan 8.210 nan 0.000 0.458 69 Y N 4.414 124.591 120.300 -0.205 0.000 2.618 69 Y HA 0.658 5.208 4.550 0.000 0.000 0.326 69 Y C 0.354 176.068 175.900 -0.309 0.000 1.168 69 Y CA -1.650 56.369 58.100 -0.135 0.000 1.269 69 Y CB 1.009 39.265 38.460 -0.340 0.000 1.388 69 Y HN 0.410 nan 8.280 nan 0.000 0.528 70 K N 0.099 120.423 120.400 -0.127 0.000 2.553 70 K HA 0.636 4.956 4.320 0.000 0.000 0.250 70 K C -2.379 174.198 176.600 -0.039 0.000 0.953 70 K CA -0.629 55.500 56.287 -0.263 0.000 0.800 70 K CB 1.623 33.621 32.500 -0.837 0.000 1.243 70 K HN 0.476 nan 8.250 nan 0.000 0.435 71 V N 2.925 122.848 119.914 0.016 0.000 2.334 71 V HA 0.256 4.376 4.120 0.000 0.000 0.267 71 V C -0.028 176.051 176.094 -0.026 0.000 1.040 71 V CA -0.639 61.688 62.300 0.045 0.000 0.866 71 V CB 0.738 32.594 31.823 0.055 0.000 1.019 71 V HN 0.837 nan 8.190 nan 0.000 0.468 72 E N 4.520 124.720 120.200 0.001 0.000 2.152 72 E HA 0.450 4.800 4.350 0.000 0.000 0.285 72 E C -1.004 175.573 176.600 -0.038 0.000 1.043 72 E CA -0.569 55.774 56.400 -0.095 0.000 0.839 72 E CB 0.845 30.452 29.700 -0.155 0.000 1.069 72 E HN 0.688 nan 8.360 nan 0.000 0.399 73 I N 4.529 125.045 120.570 -0.090 0.000 2.330 73 I HA 0.086 4.256 4.170 0.000 0.000 0.286 73 I C -0.253 175.825 176.117 -0.066 0.000 1.025 73 I CA -0.592 60.652 61.300 -0.094 0.000 1.197 73 I CB 1.178 39.069 38.000 -0.182 0.000 1.358 73 I HN 0.458 nan 8.210 nan 0.000 0.467 74 D N 4.278 124.659 120.400 -0.032 0.000 2.346 74 D HA 0.069 4.709 4.640 0.000 0.000 0.260 74 D C 1.162 177.416 176.300 -0.076 0.000 1.252 74 D CA 0.142 54.136 54.000 -0.010 0.000 0.895 74 D CB 0.943 41.753 40.800 0.015 0.000 1.097 74 D HN 0.670 nan 8.370 nan 0.000 0.489 75 T N 0.772 115.278 114.554 -0.080 0.000 3.038 75 T HA -0.013 4.337 4.350 0.000 0.000 0.244 75 T C 1.714 176.326 174.700 -0.146 0.000 1.016 75 T CA 0.189 62.178 62.100 -0.185 0.000 1.098 75 T CB -0.192 68.587 68.868 -0.149 0.000 0.954 75 T HN 0.385 nan 8.240 nan 0.000 0.469 76 K N 1.616 122.025 120.400 0.014 0.000 2.097 76 K HA -0.034 4.286 4.320 0.000 0.000 0.206 76 K C 2.200 178.844 176.600 0.074 0.000 1.049 76 K CA 1.660 58.007 56.287 0.100 0.000 0.933 76 K CB -0.485 32.064 32.500 0.082 0.000 0.717 76 K HN 0.272 nan 8.250 nan 0.000 0.442 77 S N 0.020 115.743 115.700 0.038 0.000 2.419 77 S HA -0.144 4.327 4.470 0.000 0.000 0.233 77 S C 1.443 176.069 174.600 0.043 0.000 1.016 77 S CA 1.018 59.243 58.200 0.042 0.000 0.974 77 S CB -0.367 62.855 63.200 0.037 0.000 0.786 77 S HN 0.502 nan 8.310 nan 0.000 0.492 78 Y N -0.288 119.905 120.300 -0.178 0.000 2.475 78 Y HA 0.094 4.644 4.550 0.000 0.000 0.289 78 Y C 1.403 177.153 175.900 -0.250 0.000 1.121 78 Y CA 0.397 58.320 58.100 -0.294 0.000 1.257 78 Y CB -0.085 38.064 38.460 -0.518 0.000 1.026 78 Y HN 0.286 nan 8.280 nan 0.000 0.555 79 W N 0.019 121.339 121.300 0.033 0.000 2.704 79 W HA 0.089 4.749 4.660 0.000 0.000 0.266 79 W C 2.170 178.660 176.519 -0.049 0.000 1.266 79 W CA -0.177 57.141 57.345 -0.045 0.000 1.377 79 W CB 0.208 29.694 29.460 0.043 0.000 1.082 79 W HN -0.285 nan 8.180 nan 0.000 0.608 80 K N 0.522 121.035 120.400 0.187 0.000 2.209 80 K HA -0.124 4.196 4.320 0.000 0.000 0.204 80 K C 2.072 178.707 176.600 0.058 0.000 1.048 80 K CA 1.283 57.635 56.287 0.109 0.000 0.940 80 K CB -0.143 32.404 32.500 0.079 0.000 0.729 80 K HN 0.119 nan 8.250 nan 0.000 0.451 81 A N 0.648 123.479 122.820 0.018 0.000 1.930 81 A HA -0.065 4.255 4.320 0.000 0.000 0.215 81 A C 1.617 179.201 177.584 -0.000 0.000 1.176 81 A CA 0.793 52.826 52.037 -0.007 0.000 0.632 81 A CB -0.136 18.836 19.000 -0.046 0.000 0.819 81 A HN 0.136 nan 8.150 nan 0.000 0.445 82 L N 0.259 121.488 121.223 0.010 0.000 2.693 82 L HA 0.197 4.537 4.340 0.000 0.000 0.242 82 L C 1.668 178.572 176.870 0.056 0.000 1.157 82 L CA 0.880 55.745 54.840 0.041 0.000 0.929 82 L CB -1.090 41.032 42.059 0.105 0.000 1.103 82 L HN 0.598 nan 8.230 nan 0.000 0.430 83 G N -0.019 108.812 108.800 0.052 0.000 2.200 83 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 83 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 83 G C 0.461 175.389 174.900 0.047 0.000 0.993 83 G CA 0.706 45.831 45.100 0.042 0.000 0.701 83 G HN 0.415 nan 8.290 nan 0.000 0.524 84 I N 1.310 121.928 120.570 0.080 0.000 2.362 84 I HA 0.429 4.599 4.170 0.000 0.000 0.289 84 I C 0.527 176.715 176.117 0.118 0.000 0.994 84 I CA -0.557 60.775 61.300 0.053 0.000 1.158 84 I CB 2.028 39.991 38.000 -0.062 0.000 1.315 84 I HN 0.188 nan 8.210 nan 0.000 0.451 85 S N 7.314 123.070 115.700 0.093 0.000 2.399 85 S HA 0.462 4.932 4.470 0.000 0.000 0.301 85 S C -1.878 172.783 174.600 0.102 0.000 1.093 85 S CA -1.172 57.092 58.200 0.107 0.000 1.077 85 S CB 0.185 63.434 63.200 0.081 0.000 0.980 85 S HN 0.423 nan 8.310 nan 0.000 0.494 86 P HA 0.107 nan 4.420 nan 0.000 0.271 86 P C 0.290 177.506 177.300 -0.141 0.000 1.244 86 P CA -0.517 62.598 63.100 0.026 0.000 0.793 86 P CB 0.449 32.345 31.700 0.327 0.000 0.984 87 F N 0.139 119.753 119.950 -0.560 0.000 2.274 87 F HA 0.092 4.619 4.527 0.000 0.000 0.288 87 F C 1.310 177.042 175.800 -0.114 0.000 1.069 87 F CA 0.644 58.333 58.000 -0.518 0.000 1.343 87 F CB -0.550 37.925 39.000 -0.874 0.000 1.089 87 F HN 0.278 nan 8.300 nan 0.000 0.517 88 H N 0.757 119.831 119.070 0.007 0.000 2.615 88 H HA 0.082 4.638 4.556 0.000 0.000 0.363 88 H C 0.747 175.990 175.328 -0.142 0.000 1.148 88 H CA -0.132 55.880 56.048 -0.059 0.000 1.401 88 H CB 0.849 30.738 29.762 0.211 0.000 1.461 88 H HN 0.179 nan 8.280 nan 0.000 0.588 89 E N 1.178 121.290 120.200 -0.147 0.000 2.276 89 E HA -0.005 4.345 4.350 0.000 0.000 0.193 89 E C 0.037 176.522 176.600 -0.190 0.000 0.983 89 E CA 0.692 56.941 56.400 -0.252 0.000 0.861 89 E CB 0.477 29.912 29.700 -0.440 0.000 0.817 89 E HN 0.743 nan 8.360 nan 0.000 0.485 90 H N -3.341 115.716 119.070 -0.022 0.000 2.947 90 H HA 0.380 4.936 4.556 0.000 0.000 0.273 90 H C -1.619 173.624 175.328 -0.142 0.000 1.283 90 H CA -0.592 55.407 56.048 -0.083 0.000 1.490 90 H CB 0.251 29.953 29.762 -0.100 0.000 1.935 90 H HN -0.054 nan 8.280 nan 0.000 0.501 91 A N 2.909 125.705 122.820 -0.039 0.000 2.478 91 A HA 0.263 4.583 4.320 0.000 0.000 0.327 91 A C 0.257 177.778 177.584 -0.105 0.000 1.431 91 A CA -0.514 51.354 52.037 -0.281 0.000 1.014 91 A CB 0.170 18.688 19.000 -0.802 0.000 1.143 91 A HN 0.604 nan 8.150 nan 0.000 0.532 92 E N 0.595 120.812 120.200 0.028 0.000 2.374 92 E HA 0.498 4.848 4.350 0.000 0.000 0.260 92 E C -0.914 175.678 176.600 -0.013 0.000 1.101 92 E CA -0.165 56.193 56.400 -0.071 0.000 0.907 92 E CB 1.391 31.031 29.700 -0.099 0.000 1.014 92 E HN 0.410 nan 8.360 nan 0.000 0.427 93 V N 1.881 121.768 119.914 -0.047 0.000 2.610 93 V HA 0.248 4.368 4.120 0.000 0.000 0.298 93 V C -0.695 175.435 176.094 0.060 0.000 1.067 93 V CA -0.894 61.434 62.300 0.047 0.000 0.894 93 V CB 1.600 33.476 31.823 0.087 0.000 1.015 93 V HN 0.340 nan 8.190 nan 0.000 0.432 94 V N 5.766 125.747 119.914 0.111 0.000 2.604 94 V HA 0.888 5.008 4.120 0.000 0.000 0.305 94 V C -0.546 175.723 176.094 0.291 0.000 1.043 94 V CA -0.565 61.796 62.300 0.101 0.000 0.888 94 V CB 1.480 33.334 31.823 0.052 0.000 0.995 94 V HN 0.980 nan 8.190 nan 0.000 0.429 95 F N 0.773 120.765 119.950 0.071 0.000 2.799 95 F HA 0.715 5.242 4.527 0.000 0.000 0.316 95 F C -0.849 175.011 175.800 0.100 0.000 1.155 95 F CA -0.720 57.324 58.000 0.073 0.000 0.916 95 F CB 1.313 40.340 39.000 0.046 0.000 1.294 95 F HN 0.290 nan 8.300 nan 0.000 0.447 96 T N 1.659 116.287 114.554 0.124 0.000 2.859 96 T HA 0.738 5.088 4.350 0.000 0.000 0.281 96 T C -0.435 174.301 174.700 0.060 0.000 1.005 96 T CA -0.188 61.918 62.100 0.011 0.000 1.025 96 T CB 1.516 70.424 68.868 0.066 0.000 0.977 96 T HN 0.939 nan 8.240 nan 0.000 0.458 97 A N 3.841 126.623 122.820 -0.063 0.000 2.444 97 A HA 0.546 4.866 4.320 0.000 0.000 0.332 97 A C -0.060 177.515 177.584 -0.016 0.000 1.430 97 A CA -0.716 51.241 52.037 -0.132 0.000 0.975 97 A CB -0.261 18.393 19.000 -0.577 0.000 1.147 97 A HN 0.660 nan 8.150 nan 0.000 0.524 98 N N 1.645 120.412 118.700 0.111 0.000 2.421 98 N HA 0.201 4.941 4.740 0.000 0.000 0.285 98 N C 0.068 175.657 175.510 0.131 0.000 1.027 98 N CA -0.584 52.527 53.050 0.101 0.000 0.918 98 N CB 1.641 40.192 38.487 0.107 0.000 1.152 98 N HN 0.488 nan 8.380 nan 0.000 0.485 99 D N 0.553 121.005 120.400 0.086 0.000 2.265 99 D HA -0.166 4.474 4.640 0.000 0.000 0.208 99 D C 1.400 177.752 176.300 0.086 0.000 0.977 99 D CA 0.892 54.947 54.000 0.091 0.000 0.871 99 D CB -0.018 40.818 40.800 0.061 0.000 0.925 99 D HN 0.643 nan 8.370 nan 0.000 0.485 100 S N -0.611 115.136 115.700 0.077 0.000 2.729 100 S HA -0.325 4.145 4.470 0.000 0.000 0.344 100 S C 1.593 176.224 174.600 0.051 0.000 1.377 100 S CA 2.159 60.398 58.200 0.064 0.000 1.091 100 S CB -0.970 62.276 63.200 0.076 0.000 1.097 100 S HN 0.506 nan 8.310 nan 0.000 0.450 101 G N 1.411 110.244 108.800 0.056 0.000 3.353 101 G HA2 0.384 4.344 3.960 0.000 0.000 0.127 101 G HA3 0.384 4.344 3.960 0.000 0.000 0.127 101 G C -2.879 172.037 174.900 0.027 0.000 1.167 101 G CA 0.059 45.179 45.100 0.034 0.000 1.459 101 G HN 0.618 nan 8.290 nan 0.000 0.702 102 P HA 0.518 nan 4.420 nan 0.000 0.281 102 P C -0.681 176.569 177.300 -0.084 0.000 1.252 102 P CA -0.161 62.904 63.100 -0.058 0.000 0.778 102 P CB 1.678 33.312 31.700 -0.109 0.000 0.895 103 R N 2.275 122.757 120.500 -0.031 0.000 2.629 103 R HA 0.198 4.538 4.340 0.000 0.000 0.386 103 R C 0.092 176.439 176.300 0.078 0.000 1.071 103 R CA -0.324 55.848 56.100 0.120 0.000 1.104 103 R CB 0.428 30.886 30.300 0.264 0.000 1.370 103 R HN 0.357 nan 8.270 nan 0.000 0.574 104 R N 1.007 121.408 120.500 -0.164 0.000 2.280 104 R HA 0.255 4.595 4.340 0.000 0.000 0.326 104 R C -0.847 175.315 176.300 -0.230 0.000 1.080 104 R CA -0.475 55.560 56.100 -0.107 0.000 1.002 104 R CB 0.109 30.355 30.300 -0.090 0.000 1.136 104 R HN -0.007 nan 8.270 nan 0.000 0.509 105 Y N 0.391 120.645 120.300 -0.077 0.000 2.326 105 Y HA 0.265 4.815 4.550 0.000 0.000 0.337 105 Y C 0.713 176.505 175.900 -0.181 0.000 1.023 105 Y CA -0.222 57.801 58.100 -0.127 0.000 1.143 105 Y CB 1.936 40.331 38.460 -0.107 0.000 1.183 105 Y HN 0.202 nan 8.280 nan 0.000 0.485 106 T N 5.523 120.049 114.554 -0.048 0.000 3.009 106 T HA 0.395 4.745 4.350 0.000 0.000 0.346 106 T C -0.412 174.221 174.700 -0.111 0.000 1.092 106 T CA -0.480 61.557 62.100 -0.105 0.000 1.080 106 T CB -0.233 68.569 68.868 -0.110 0.000 1.037 106 T HN 0.383 nan 8.240 nan 0.000 0.487 107 I N 3.492 123.983 120.570 -0.131 0.000 2.269 107 I HA 0.430 4.600 4.170 0.000 0.000 0.293 107 I C 1.030 177.091 176.117 -0.093 0.000 1.106 107 I CA -0.233 60.990 61.300 -0.128 0.000 1.248 107 I CB 0.375 38.284 38.000 -0.152 0.000 1.444 107 I HN 0.582 nan 8.210 nan 0.000 0.497 108 A N 5.235 128.013 122.820 -0.071 0.000 2.296 108 A HA 0.861 5.181 4.320 0.000 0.000 0.264 108 A C 0.088 177.655 177.584 -0.028 0.000 1.097 108 A CA -0.192 51.813 52.037 -0.053 0.000 0.811 108 A CB 0.588 19.566 19.000 -0.037 0.000 1.072 108 A HN 0.747 nan 8.150 nan 0.000 0.495 109 A N -0.089 122.716 122.820 -0.024 0.000 2.459 109 A HA 0.566 4.886 4.320 0.000 0.000 0.296 109 A C -1.507 176.090 177.584 0.021 0.000 1.039 109 A CA -0.370 51.668 52.037 0.002 0.000 0.698 109 A CB 1.214 20.177 19.000 -0.062 0.000 1.261 109 A HN 1.332 nan 8.150 nan 0.000 0.405 110 L N 3.425 124.704 121.223 0.092 0.000 2.294 110 L HA 0.665 5.005 4.340 0.000 0.000 0.283 110 L C -1.126 175.864 176.870 0.200 0.000 1.015 110 L CA -0.733 54.179 54.840 0.119 0.000 0.831 110 L CB 0.492 42.620 42.059 0.116 0.000 1.217 110 L HN 0.603 nan 8.230 nan 0.000 0.420 111 L N 3.909 125.255 121.223 0.205 0.000 2.295 111 L HA 0.694 5.034 4.340 0.000 0.000 0.285 111 L C 0.352 177.597 176.870 0.626 0.000 1.035 111 L CA -0.146 54.911 54.840 0.361 0.000 0.806 111 L CB 1.572 43.725 42.059 0.156 0.000 1.214 111 L HN 0.558 nan 8.230 nan 0.000 0.426 112 S N 1.697 117.760 115.700 0.605 0.000 2.564 112 S HA 0.466 4.936 4.470 0.000 0.000 0.274 112 S C -2.085 172.670 174.600 0.258 0.000 1.124 112 S CA -0.935 57.470 58.200 0.341 0.000 0.869 112 S CB 2.249 65.550 63.200 0.168 0.000 1.105 112 S HN 0.331 nan 8.310 nan 0.000 0.472 113 P HA -0.051 nan 4.420 nan 0.000 0.220 113 P C -0.081 177.161 177.300 -0.096 0.000 1.144 113 P CA 1.427 64.340 63.100 -0.313 0.000 0.800 113 P CB 0.065 31.555 31.700 -0.351 0.000 0.772 114 Y N -2.447 117.792 120.300 -0.102 0.000 2.540 114 Y HA 0.275 4.826 4.550 0.000 0.000 0.257 114 Y C 0.965 176.734 175.900 -0.218 0.000 1.090 114 Y CA -0.148 57.842 58.100 -0.183 0.000 1.242 114 Y CB 0.510 38.849 38.460 -0.201 0.000 1.325 114 Y HN -0.134 nan 8.280 nan 0.000 0.544 115 S N -0.020 115.708 115.700 0.046 0.000 2.588 115 S HA 0.733 5.204 4.470 0.000 0.000 0.275 115 S C -1.562 173.173 174.600 0.225 0.000 1.130 115 S CA -0.490 57.742 58.200 0.053 0.000 0.855 115 S CB 2.114 65.329 63.200 0.026 0.000 1.116 115 S HN 0.223 nan 8.310 nan 0.000 0.472 116 Y N -0.503 119.890 120.300 0.155 0.000 2.521 116 Y HA 0.767 5.317 4.550 0.000 0.000 0.332 116 Y C -1.080 174.888 175.900 0.114 0.000 1.121 116 Y CA -0.542 57.651 58.100 0.157 0.000 1.037 116 Y CB 0.952 39.535 38.460 0.206 0.000 1.330 116 Y HN 1.079 nan 8.280 nan 0.000 0.452 117 S N 2.483 118.359 115.700 0.295 0.000 2.542 117 S HA 0.841 5.311 4.470 0.000 0.000 0.293 117 S C -1.108 173.614 174.600 0.204 0.000 1.089 117 S CA -0.191 58.114 58.200 0.174 0.000 0.961 117 S CB 2.190 65.441 63.200 0.084 0.000 1.062 117 S HN 1.192 nan 8.310 nan 0.000 0.483 118 T N 1.018 115.665 114.554 0.155 0.000 2.916 118 T HA 0.802 5.152 4.350 0.000 0.000 0.292 118 T C -0.827 173.900 174.700 0.045 0.000 1.064 118 T CA -0.173 61.988 62.100 0.101 0.000 1.011 118 T CB 1.929 70.865 68.868 0.113 0.000 1.152 118 T HN 0.869 nan 8.240 nan 0.000 0.510 119 T N 0.506 115.066 114.554 0.009 0.000 2.739 119 T HA 0.768 5.118 4.350 0.000 0.000 0.303 119 T C -1.644 173.027 174.700 -0.048 0.000 1.389 119 T CA -0.009 62.083 62.100 -0.014 0.000 1.001 119 T CB 1.386 70.249 68.868 -0.007 0.000 1.436 119 T HN 1.050 nan 8.240 nan 0.000 0.500 120 A N 0.474 123.258 122.820 -0.059 0.000 2.532 120 A HA 0.889 5.209 4.320 0.000 0.000 0.290 120 A C -1.148 176.390 177.584 -0.077 0.000 1.143 120 A CA -0.520 51.466 52.037 -0.086 0.000 0.728 120 A CB 1.587 20.521 19.000 -0.110 0.000 1.317 120 A HN 1.553 nan 8.150 nan 0.000 0.414 121 V N -0.869 118.986 119.914 -0.100 0.000 2.763 121 V HA 0.535 4.655 4.120 0.000 0.000 0.257 121 V C -0.368 175.623 176.094 -0.172 0.000 0.906 121 V CA -0.614 61.622 62.300 -0.107 0.000 0.894 121 V CB -0.306 31.467 31.823 -0.084 0.000 1.052 121 V HN 0.744 nan 8.190 nan 0.000 0.491 122 V N 0.000 119.781 119.914 -0.221 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.076 62.300 -0.373 0.000 1.235 122 V CB 0.000 31.607 31.823 -0.359 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556