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 3bb5_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXLYHLVXLE PEGEGAXDRI XEAXAILDGL APELPGLTEF RHGPNRDFEQ DATA SEQUENCE KSERYPYGFL CTFTDKAALD AYAVHPTHQR AGGXLVASCR NGADGILVVD DATA SEQUENCE LEV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.934 174.900 0.056 0.000 0.946 0 G CA 0.000 45.118 45.100 0.031 0.000 0.502 3 Y N 1.753 122.118 120.300 0.109 0.000 2.454 3 Y HA 0.327 4.878 4.550 0.000 0.000 0.345 3 Y C 0.232 176.213 175.900 0.135 0.000 0.970 3 Y CA -0.860 57.291 58.100 0.086 0.000 1.204 3 Y CB 0.607 39.082 38.460 0.025 0.000 1.122 3 Y HN 0.412 nan 8.280 nan 0.000 0.514 4 H N 3.072 122.247 119.070 0.174 0.000 2.690 4 H HA 0.508 5.064 4.556 0.000 0.000 0.289 4 H C -1.353 173.989 175.328 0.024 0.000 1.089 4 H CA -0.440 55.693 56.048 0.142 0.000 1.299 4 H CB 0.643 30.580 29.762 0.293 0.000 1.405 4 H HN 0.504 nan 8.280 nan 0.000 0.463 5 L N 7.216 128.266 121.223 -0.288 0.000 2.305 5 L HA 0.718 5.058 4.340 0.000 0.000 0.284 5 L C -1.088 175.449 176.870 -0.555 0.000 1.013 5 L CA -0.401 54.233 54.840 -0.344 0.000 0.819 5 L CB 0.542 42.490 42.059 -0.184 0.000 1.227 5 L HN 0.648 nan 8.230 nan 0.000 0.417 9 E N 2.999 123.349 120.200 0.251 0.000 2.167 9 E HA 0.296 4.646 4.350 0.000 0.000 0.247 9 E C -2.463 174.192 176.600 0.091 0.000 0.961 9 E CA -1.773 54.714 56.400 0.145 0.000 0.797 9 E CB 0.955 30.708 29.700 0.088 0.000 1.182 9 E HN 0.194 nan 8.360 nan 0.000 0.437 10 P HA -0.036 nan 4.420 nan 0.000 0.268 10 P C -0.549 176.769 177.300 0.030 0.000 1.204 10 P CA 0.182 63.312 63.100 0.050 0.000 0.768 10 P CB 0.579 32.301 31.700 0.037 0.000 0.842 11 E N 2.514 122.728 120.200 0.023 0.000 2.244 11 E HA 0.617 4.967 4.350 0.000 0.000 0.260 11 E C -0.417 176.188 176.600 0.009 0.000 0.884 11 E CA -0.510 55.898 56.400 0.014 0.000 0.777 11 E CB 0.723 30.433 29.700 0.016 0.000 1.197 11 E HN 0.665 nan 8.360 nan 0.000 0.416 12 G N 2.786 111.588 108.800 0.004 0.000 2.555 12 G HA2 -0.022 3.938 3.960 0.000 0.000 0.686 12 G HA3 -0.022 3.938 3.960 0.000 0.000 0.686 12 G C -1.075 173.824 174.900 -0.002 0.000 1.275 12 G CA -0.655 44.445 45.100 0.001 0.000 0.871 12 G HN 0.585 nan 8.290 nan 0.000 0.603 13 E N 0.227 120.425 120.200 -0.003 0.000 2.290 13 E HA 0.503 4.853 4.350 0.000 0.000 0.277 13 E C 1.283 177.878 176.600 -0.007 0.000 1.035 13 E CA 1.617 58.014 56.400 -0.005 0.000 0.873 13 E CB 0.461 30.158 29.700 -0.004 0.000 1.029 13 E HN 2.293 nan 8.360 nan 0.000 0.419 14 G N 2.686 111.479 108.800 -0.011 0.000 2.176 14 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 14 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 14 G C 0.573 175.461 174.900 -0.019 0.000 0.979 14 G CA 0.112 45.203 45.100 -0.015 0.000 0.641 14 G HN 0.850 nan 8.290 nan 0.000 0.530 18 R N 0.993 121.464 120.500 -0.048 0.000 2.115 18 R HA 0.191 4.531 4.340 0.000 0.000 0.226 18 R C 1.375 177.641 176.300 -0.055 0.000 1.100 18 R CA 0.325 56.399 56.100 -0.042 0.000 0.980 18 R CB 0.025 30.308 30.300 -0.028 0.000 0.875 18 R HN 0.315 nan 8.270 nan 0.000 0.445 25 I N 1.096 121.632 120.570 -0.056 0.000 2.127 25 I HA -0.262 3.908 4.170 0.000 0.000 0.241 25 I C 2.354 178.394 176.117 -0.128 0.000 1.075 25 I CA 1.808 63.062 61.300 -0.076 0.000 1.334 25 I CB -0.274 37.680 38.000 -0.077 0.000 1.040 25 I HN 0.366 nan 8.210 nan 0.000 0.405 26 L N 0.093 121.197 121.223 -0.199 0.000 2.093 26 L HA -0.219 4.121 4.340 0.000 0.000 0.208 26 L C 2.181 178.789 176.870 -0.437 0.000 1.085 26 L CA 1.074 55.662 54.840 -0.421 0.000 0.755 26 L CB -0.771 40.875 42.059 -0.688 0.000 0.904 26 L HN 0.274 nan 8.230 nan 0.000 0.435 27 D N 0.426 120.775 120.400 -0.085 0.000 2.104 27 D HA -0.165 4.475 4.640 0.000 0.000 0.194 27 D C 2.116 178.417 176.300 0.001 0.000 0.994 27 D CA 1.716 55.777 54.000 0.102 0.000 0.830 27 D CB -0.320 40.602 40.800 0.205 0.000 0.959 27 D HN 0.367 nan 8.370 nan 0.000 0.452 28 G N 0.344 109.126 108.800 -0.031 0.000 2.448 28 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 28 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 28 G C 1.583 176.442 174.900 -0.069 0.000 1.135 28 G CA 0.265 45.345 45.100 -0.034 0.000 0.784 28 G HN 0.222 nan 8.290 nan 0.000 0.543 29 L N 0.965 122.112 121.223 -0.127 0.000 2.162 29 L HA 0.399 4.739 4.340 0.000 0.000 0.205 29 L C 2.997 179.771 176.870 -0.159 0.000 1.086 29 L CA 1.702 56.437 54.840 -0.176 0.000 0.778 29 L CB -0.619 41.297 42.059 -0.239 0.000 0.928 29 L HN 0.178 nan 8.230 nan 0.000 0.446 30 A N 0.693 123.408 122.820 -0.174 0.000 1.873 30 A HA -0.162 4.158 4.320 0.000 0.000 0.218 30 A C 0.035 177.582 177.584 -0.061 0.000 1.193 30 A CA 2.217 54.172 52.037 -0.136 0.000 0.629 30 A CB -2.238 16.679 19.000 -0.138 0.000 0.826 30 A HN 0.455 nan 8.150 nan 0.000 0.447 31 P HA -0.124 nan 4.420 nan 0.000 0.221 31 P C 0.683 177.974 177.300 -0.014 0.000 1.145 31 P CA 1.138 64.228 63.100 -0.016 0.000 0.795 31 P CB -0.037 31.659 31.700 -0.006 0.000 0.775 32 E N -1.063 119.120 120.200 -0.028 0.000 2.489 32 E HA 0.105 4.455 4.350 0.000 0.000 0.193 32 E C 0.545 177.148 176.600 0.006 0.000 1.057 32 E CA 0.172 56.566 56.400 -0.010 0.000 0.866 32 E CB 0.015 29.704 29.700 -0.017 0.000 0.916 32 E HN 0.364 nan 8.360 nan 0.000 0.500 33 L N 3.344 124.567 121.223 0.001 0.000 2.301 33 L HA 0.222 4.562 4.340 0.000 0.000 0.278 33 L C -1.516 175.383 176.870 0.048 0.000 1.022 33 L CA -1.588 53.280 54.840 0.046 0.000 0.854 33 L CB 1.822 43.926 42.059 0.075 0.000 1.226 33 L HN -0.180 nan 8.230 nan 0.000 0.429 34 P HA -0.057 nan 4.420 nan 0.000 0.225 34 P C 1.260 178.591 177.300 0.053 0.000 1.156 34 P CA 0.700 63.825 63.100 0.042 0.000 0.787 34 P CB 0.421 32.145 31.700 0.040 0.000 0.802 35 G N -0.217 108.638 108.800 0.092 0.000 2.712 35 G HA2 -0.013 3.947 3.960 0.000 0.000 0.212 35 G HA3 -0.013 3.947 3.960 0.000 0.000 0.212 35 G C 0.553 175.540 174.900 0.144 0.000 1.142 35 G CA -0.216 44.960 45.100 0.126 0.000 0.789 35 G HN 0.268 nan 8.290 nan 0.000 0.535 36 L N 2.783 124.050 121.223 0.073 0.000 2.356 36 L HA 0.226 4.566 4.340 0.000 0.000 0.282 36 L C 1.912 178.687 176.870 -0.157 0.000 1.132 36 L CA -0.189 54.542 54.840 -0.181 0.000 0.923 36 L CB 0.685 42.633 42.059 -0.184 0.000 1.278 36 L HN 0.220 nan 8.230 nan 0.000 0.436 37 T N -0.031 114.426 114.554 -0.162 0.000 3.067 37 T HA 0.071 4.421 4.350 0.000 0.000 0.261 37 T C 0.567 175.202 174.700 -0.109 0.000 1.110 37 T CA 0.225 62.267 62.100 -0.098 0.000 1.113 37 T CB 0.243 69.073 68.868 -0.063 0.000 0.917 37 T HN 0.588 nan 8.240 nan 0.000 0.499 38 E N -0.494 119.607 120.200 -0.166 0.000 2.354 38 E HA 0.495 4.845 4.350 0.000 0.000 0.283 38 E C -2.307 174.242 176.600 -0.085 0.000 0.938 38 E CA -0.945 55.380 56.400 -0.125 0.000 0.777 38 E CB 1.793 31.393 29.700 -0.168 0.000 1.222 38 E HN 0.206 nan 8.360 nan 0.000 0.423 39 F N 5.128 124.983 119.950 -0.157 0.000 2.539 39 F HA 0.585 5.112 4.527 0.000 0.000 0.328 39 F C -1.407 174.377 175.800 -0.027 0.000 1.148 39 F CA -0.490 57.449 58.000 -0.101 0.000 0.940 39 F CB 0.737 39.692 39.000 -0.075 0.000 1.194 39 F HN 0.320 nan 8.300 nan 0.000 0.438 40 R N 3.974 124.125 120.500 -0.582 0.000 2.837 40 R HA 0.549 4.889 4.340 0.000 0.000 0.271 40 R C -1.433 174.574 176.300 -0.489 0.000 0.993 40 R CA -0.993 54.781 56.100 -0.544 0.000 0.931 40 R CB 1.831 31.948 30.300 -0.305 0.000 1.206 40 R HN 0.981 nan 8.270 nan 0.000 0.474 41 H N -2.611 116.204 119.070 -0.425 0.000 3.064 41 H HA 0.767 5.324 4.556 0.000 0.000 0.352 41 H C -0.565 174.578 175.328 -0.308 0.000 1.260 41 H CA -0.719 55.154 56.048 -0.291 0.000 1.160 41 H CB 1.860 31.511 29.762 -0.185 0.000 1.879 41 H HN 0.927 nan 8.280 nan 0.000 0.544 42 G N 0.142 108.648 108.800 -0.491 0.000 2.342 42 G HA2 0.426 4.386 3.960 0.000 0.000 0.297 42 G HA3 0.426 4.386 3.960 0.000 0.000 0.297 42 G C -3.306 171.060 174.900 -0.889 0.000 1.313 42 G CA -1.157 43.601 45.100 -0.570 0.000 0.830 42 G HN 0.622 nan 8.290 nan 0.000 0.506 43 P HA 0.188 nan 4.420 nan 0.000 0.275 43 P C -0.765 176.434 177.300 -0.169 0.000 1.228 43 P CA -0.349 62.662 63.100 -0.148 0.000 0.786 43 P CB 0.950 32.679 31.700 0.048 0.000 0.927 44 N N 2.615 121.247 118.700 -0.112 0.000 2.415 44 N HA 0.035 4.775 4.740 0.000 0.000 0.246 44 N C 1.040 176.439 175.510 -0.184 0.000 1.078 44 N CA -0.192 52.782 53.050 -0.126 0.000 0.942 44 N CB 0.118 38.573 38.487 -0.053 0.000 1.140 44 N HN 0.086 nan 8.380 nan 0.000 0.501 45 R N 1.628 121.929 120.500 -0.333 0.000 2.189 45 R HA -0.071 4.269 4.340 0.000 0.000 0.223 45 R C -0.227 175.666 176.300 -0.678 0.000 1.092 45 R CA 0.257 55.993 56.100 -0.606 0.000 0.989 45 R CB -0.982 28.657 30.300 -1.101 0.000 0.876 45 R HN 0.699 nan 8.270 nan 0.000 0.457 46 D N 0.166 120.289 120.400 -0.461 0.000 2.886 46 D HA -0.207 4.433 4.640 0.000 0.000 0.221 46 D C 0.078 176.262 176.300 -0.194 0.000 1.227 46 D CA 0.197 54.057 54.000 -0.233 0.000 0.746 46 D CB -1.061 39.669 40.800 -0.116 0.000 0.935 46 D HN 0.078 nan 8.370 nan 0.000 0.399 47 F N 0.608 120.561 119.950 0.005 0.000 2.234 47 F HA -0.008 4.519 4.527 0.000 0.000 0.299 47 F C 2.268 178.071 175.800 0.004 0.000 1.087 47 F CA 1.092 59.094 58.000 0.003 0.000 1.340 47 F CB -0.090 38.910 39.000 -0.001 0.000 1.031 47 F HN 0.287 nan 8.300 nan 0.000 0.500 48 E N 0.095 120.389 120.200 0.157 0.000 2.479 48 E HA -0.027 4.323 4.350 0.000 0.000 0.193 48 E C 0.134 176.765 176.600 0.052 0.000 1.049 48 E CA 0.086 56.542 56.400 0.093 0.000 0.870 48 E CB -0.047 29.700 29.700 0.078 0.000 0.944 48 E HN 0.243 nan 8.360 nan 0.000 0.492 49 Q N -0.168 119.652 119.800 0.033 0.000 2.468 49 Q HA -0.241 4.099 4.340 0.000 0.000 0.289 49 Q C 0.028 176.034 176.000 0.010 0.000 1.299 49 Q CA 0.940 56.750 55.803 0.010 0.000 0.838 49 Q CB -2.175 26.570 28.738 0.012 0.000 1.195 49 Q HN 0.371 nan 8.270 nan 0.000 0.456 50 K N 0.155 120.565 120.400 0.017 0.000 2.414 50 K HA 0.160 4.480 4.320 0.000 0.000 0.204 50 K C 0.461 177.080 176.600 0.032 0.000 1.026 50 K CA 0.729 57.030 56.287 0.023 0.000 1.108 50 K CB 0.759 33.278 32.500 0.032 0.000 0.855 50 K HN 0.375 nan 8.250 nan 0.000 0.517 51 S N -0.784 114.932 115.700 0.026 0.000 2.665 51 S HA 0.152 4.622 4.470 0.000 0.000 0.226 51 S C 0.405 175.009 174.600 0.006 0.000 0.773 51 S CA -0.589 57.648 58.200 0.061 0.000 1.041 51 S CB 0.143 63.422 63.200 0.132 0.000 1.570 51 S HN 0.011 nan 8.310 nan 0.000 0.470 52 E N 2.341 122.514 120.200 -0.046 0.000 2.153 52 E HA -0.132 4.218 4.350 0.000 0.000 0.194 52 E C 1.904 178.441 176.600 -0.105 0.000 0.988 52 E CA 0.668 57.032 56.400 -0.060 0.000 0.811 52 E CB -0.207 29.461 29.700 -0.053 0.000 0.746 52 E HN 0.666 nan 8.360 nan 0.000 0.466 53 R N 0.058 120.426 120.500 -0.221 0.000 2.140 53 R HA -0.189 4.151 4.340 0.000 0.000 0.250 53 R C 0.228 176.288 176.300 -0.400 0.000 1.150 53 R CA 1.367 57.217 56.100 -0.417 0.000 0.966 53 R CB -0.070 29.756 30.300 -0.790 0.000 0.869 53 R HN 0.105 nan 8.270 nan 0.000 0.445 54 Y N -0.031 120.271 120.300 0.003 0.000 2.854 54 Y HA 0.289 4.839 4.550 0.000 0.000 0.330 54 Y C -1.697 174.215 175.900 0.020 0.000 1.037 54 Y CA -2.949 55.159 58.100 0.014 0.000 1.263 54 Y CB 1.360 39.818 38.460 -0.004 0.000 1.120 54 Y HN 0.115 nan 8.280 nan 0.000 0.532 55 P HA -0.117 nan 4.420 nan 0.000 0.233 55 P C -0.428 176.995 177.300 0.204 0.000 1.167 55 P CA 1.231 64.410 63.100 0.131 0.000 0.770 55 P CB 0.530 32.297 31.700 0.110 0.000 0.837 56 Y N -0.658 119.696 120.300 0.089 0.000 2.571 56 Y HA 0.583 5.133 4.550 0.000 0.000 0.341 56 Y C -0.130 175.827 175.900 0.094 0.000 1.076 56 Y CA -0.291 57.863 58.100 0.090 0.000 1.029 56 Y CB 2.086 40.607 38.460 0.102 0.000 1.308 56 Y HN -0.059 nan 8.280 nan 0.000 0.461 57 G N 2.120 110.837 108.800 -0.140 0.000 2.600 57 G HA2 0.587 4.547 3.960 0.000 0.000 0.293 57 G HA3 0.587 4.547 3.960 0.000 0.000 0.293 57 G C -2.178 172.754 174.900 0.053 0.000 1.408 57 G CA -0.563 44.526 45.100 -0.018 0.000 0.782 57 G HN 0.848 nan 8.290 nan 0.000 0.482 58 F N -1.732 118.188 119.950 -0.051 0.000 2.668 58 F HA 0.860 5.388 4.527 0.000 0.000 0.309 58 F C -1.885 173.878 175.800 -0.061 0.000 1.117 58 F CA -1.488 56.477 58.000 -0.058 0.000 0.951 58 F CB 1.954 40.990 39.000 0.060 0.000 1.323 58 F HN 0.578 nan 8.300 nan 0.000 0.451 59 L N 2.473 123.760 121.223 0.108 0.000 2.385 59 L HA 0.796 5.136 4.340 0.000 0.000 0.273 59 L C -1.444 175.480 176.870 0.090 0.000 0.990 59 L CA -0.367 54.477 54.840 0.008 0.000 0.821 59 L CB 1.671 43.663 42.059 -0.112 0.000 1.279 59 L HN 0.994 nan 8.230 nan 0.000 0.412 60 C N 2.324 121.669 119.300 0.076 0.000 2.345 60 C HA 0.684 5.144 4.460 0.000 0.000 0.323 60 C C 0.142 174.862 174.990 -0.450 0.000 1.276 60 C CA -0.673 58.227 59.018 -0.197 0.000 1.543 60 C CB 1.060 28.562 27.740 -0.398 0.000 2.211 60 C HN 0.827 nan 8.230 nan 0.000 0.493 61 T N 3.631 117.842 114.554 -0.571 0.000 2.744 61 T HA 0.535 4.885 4.350 0.000 0.000 0.291 61 T C -0.625 173.747 174.700 -0.547 0.000 0.957 61 T CA 0.146 61.942 62.100 -0.506 0.000 1.002 61 T CB 0.098 68.664 68.868 -0.504 0.000 0.919 61 T HN 0.393 nan 8.240 nan 0.000 0.468 62 F N 1.038 120.968 119.950 -0.033 0.000 2.480 62 F HA 0.347 4.874 4.527 0.000 0.000 0.329 62 F C 1.820 177.633 175.800 0.022 0.000 1.091 62 F CA -1.039 56.944 58.000 -0.028 0.000 0.972 62 F CB 1.489 40.457 39.000 -0.053 0.000 1.150 62 F HN 0.453 nan 8.300 nan 0.000 0.467 63 T N 0.198 114.875 114.554 0.205 0.000 2.867 63 T HA -0.050 4.300 4.350 0.000 0.000 0.268 63 T C -0.257 174.517 174.700 0.124 0.000 1.057 63 T CA 1.629 63.808 62.100 0.132 0.000 1.136 63 T CB -0.473 68.450 68.868 0.093 0.000 0.874 63 T HN 0.754 nan 8.240 nan 0.000 0.466 64 D N -1.370 119.109 120.400 0.131 0.000 2.738 64 D HA 0.257 4.897 4.640 0.000 0.000 0.308 64 D C 0.319 176.636 176.300 0.028 0.000 1.311 64 D CA -0.839 53.206 54.000 0.075 0.000 0.799 64 D CB 0.702 41.530 40.800 0.047 0.000 1.332 64 D HN -0.249 nan 8.370 nan 0.000 0.441 65 K N 0.169 120.565 120.400 -0.006 0.000 2.147 65 K HA 0.094 4.414 4.320 0.000 0.000 0.205 65 K C 1.821 178.367 176.600 -0.090 0.000 1.049 65 K CA 2.080 58.331 56.287 -0.060 0.000 0.936 65 K CB -0.792 31.688 32.500 -0.034 0.000 0.722 65 K HN 0.470 nan 8.250 nan 0.000 0.446 66 A N 0.397 123.190 122.820 -0.046 0.000 1.933 66 A HA -0.055 4.265 4.320 0.000 0.000 0.218 66 A C 2.349 179.899 177.584 -0.057 0.000 1.175 66 A CA 1.941 53.953 52.037 -0.041 0.000 0.628 66 A CB -0.962 18.032 19.000 -0.009 0.000 0.814 66 A HN 0.416 nan 8.150 nan 0.000 0.444 67 A N -0.389 122.405 122.820 -0.042 0.000 1.873 67 A HA -0.004 4.316 4.320 0.000 0.000 0.215 67 A C 2.131 179.525 177.584 -0.316 0.000 1.186 67 A CA 1.647 53.680 52.037 -0.005 0.000 0.616 67 A CB -0.654 18.452 19.000 0.176 0.000 0.823 67 A HN 0.782 nan 8.150 nan 0.000 0.442 68 L N 0.078 120.866 121.223 -0.724 0.000 2.079 68 L HA -0.180 4.160 4.340 0.000 0.000 0.210 68 L C 1.538 178.073 176.870 -0.558 0.000 1.081 68 L CA 2.547 56.608 54.840 -1.299 0.000 0.752 68 L CB -0.582 40.916 42.059 -0.935 0.000 0.896 68 L HN 0.334 nan 8.230 nan 0.000 0.433 69 D N -0.051 120.174 120.400 -0.292 0.000 2.144 69 D HA -0.115 4.525 4.640 0.000 0.000 0.200 69 D C 2.211 178.458 176.300 -0.088 0.000 0.978 69 D CA 1.417 55.327 54.000 -0.150 0.000 0.833 69 D CB -0.146 40.598 40.800 -0.093 0.000 0.961 69 D HN 0.526 nan 8.370 nan 0.000 0.470 70 A N 0.363 123.149 122.820 -0.058 0.000 1.902 70 A HA -0.216 4.105 4.320 0.000 0.000 0.217 70 A C 2.181 179.818 177.584 0.088 0.000 1.181 70 A CA 1.271 53.325 52.037 0.028 0.000 0.623 70 A CB -1.016 18.021 19.000 0.062 0.000 0.818 70 A HN 0.357 nan 8.150 nan 0.000 0.443 71 Y N 0.661 120.902 120.300 -0.098 0.000 2.145 71 Y HA -0.074 4.476 4.550 0.000 0.000 0.286 71 Y C 2.615 178.397 175.900 -0.197 0.000 1.145 71 Y CA 1.372 59.403 58.100 -0.114 0.000 1.148 71 Y CB -0.646 37.748 38.460 -0.109 0.000 0.981 71 Y HN 0.315 nan 8.280 nan 0.000 0.507 72 A N 0.411 123.076 122.820 -0.258 0.000 1.884 72 A HA -0.290 4.030 4.320 0.000 0.000 0.219 72 A C 2.289 179.887 177.584 0.023 0.000 1.197 72 A CA 3.282 55.207 52.037 -0.187 0.000 0.637 72 A CB -1.789 17.160 19.000 -0.085 0.000 0.827 72 A HN 0.792 nan 8.150 nan 0.000 0.450 73 V N -3.305 116.612 119.914 0.006 0.000 3.306 73 V HA 0.035 4.155 4.120 0.000 0.000 0.264 73 V C 1.096 177.205 176.094 0.026 0.000 1.149 73 V CA 0.914 63.224 62.300 0.017 0.000 1.143 73 V CB -1.219 30.598 31.823 -0.011 0.000 0.767 73 V HN 0.599 nan 8.190 nan 0.000 0.476 74 H N 3.234 122.293 119.070 -0.018 0.000 3.046 74 H HA 0.178 4.734 4.556 0.000 0.000 0.303 74 H C -1.450 173.865 175.328 -0.021 0.000 1.002 74 H CA -1.204 54.835 56.048 -0.014 0.000 1.460 74 H CB 1.906 31.661 29.762 -0.012 0.000 1.493 74 H HN 0.253 nan 8.280 nan 0.000 0.559 75 P HA -0.114 nan 4.420 nan 0.000 0.219 75 P C 1.198 178.536 177.300 0.063 0.000 1.146 75 P CA 1.083 64.172 63.100 -0.018 0.000 0.808 75 P CB 0.285 31.937 31.700 -0.080 0.000 0.779 76 T N -1.311 113.403 114.554 0.266 0.000 2.896 76 T HA -0.140 4.210 4.350 0.000 0.000 0.263 76 T C 1.814 176.519 174.700 0.008 0.000 1.050 76 T CA 0.920 63.098 62.100 0.131 0.000 1.140 76 T CB -0.978 67.964 68.868 0.123 0.000 0.877 76 T HN 0.349 nan 8.240 nan 0.000 0.457 77 H N 1.141 120.171 119.070 -0.066 0.000 2.353 77 H HA -0.064 4.492 4.556 0.000 0.000 0.300 77 H C 2.064 177.304 175.328 -0.147 0.000 1.090 77 H CA 1.236 57.150 56.048 -0.223 0.000 1.327 77 H CB 0.064 29.519 29.762 -0.512 0.000 1.383 77 H HN 0.213 nan 8.280 nan 0.000 0.508 78 Q N 0.908 120.433 119.800 -0.458 0.000 2.084 78 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 78 Q C 2.586 178.429 176.000 -0.262 0.000 0.978 78 Q CA 1.059 56.618 55.803 -0.406 0.000 0.844 78 Q CB -0.427 28.210 28.738 -0.169 0.000 0.898 78 Q HN 0.500 nan 8.270 nan 0.000 0.426 79 R N 0.360 120.761 120.500 -0.165 0.000 2.080 79 R HA -0.161 4.179 4.340 0.000 0.000 0.236 79 R C 2.176 178.406 176.300 -0.117 0.000 1.137 79 R CA 1.655 57.690 56.100 -0.109 0.000 0.943 79 R CB -0.282 29.977 30.300 -0.068 0.000 0.846 79 R HN 0.234 nan 8.270 nan 0.000 0.431 80 A N -0.079 122.657 122.820 -0.140 0.000 1.902 80 A HA -0.061 4.259 4.320 0.000 0.000 0.217 80 A C 2.376 179.902 177.584 -0.097 0.000 1.181 80 A CA 1.688 53.659 52.037 -0.111 0.000 0.623 80 A CB -1.289 17.647 19.000 -0.106 0.000 0.818 80 A HN 0.607 nan 8.150 nan 0.000 0.443 81 G N -0.306 108.374 108.800 -0.199 0.000 2.422 81 G HA2 0.198 4.158 3.960 0.000 0.000 0.218 81 G HA3 0.198 4.158 3.960 0.000 0.000 0.218 81 G C 1.010 175.877 174.900 -0.055 0.000 1.146 81 G CA 0.937 45.968 45.100 -0.116 0.000 0.769 81 G HN 0.828 nan 8.290 nan 0.000 0.547 85 V N 1.496 121.446 119.914 0.060 0.000 2.252 85 V HA -0.343 3.777 4.120 0.000 0.000 0.249 85 V C 2.584 178.700 176.094 0.036 0.000 1.056 85 V CA 2.662 64.991 62.300 0.050 0.000 1.022 85 V CB -0.749 31.096 31.823 0.037 0.000 0.641 85 V HN 0.532 nan 8.190 nan 0.000 0.445 86 A N -1.249 121.584 122.820 0.023 0.000 2.168 86 A HA -0.093 4.228 4.320 0.000 0.000 0.215 86 A C 2.268 179.862 177.584 0.016 0.000 1.152 86 A CA 1.642 53.688 52.037 0.015 0.000 0.716 86 A CB -0.320 18.683 19.000 0.005 0.000 0.794 86 A HN 0.514 nan 8.150 nan 0.000 0.465 87 S N -1.535 114.179 115.700 0.023 0.000 2.535 87 S HA 0.125 4.595 4.470 0.000 0.000 0.214 87 S C 0.434 175.054 174.600 0.033 0.000 0.980 87 S CA -0.154 58.059 58.200 0.021 0.000 0.907 87 S CB -0.251 62.959 63.200 0.017 0.000 0.790 87 S HN 0.619 nan 8.310 nan 0.000 0.510 88 C N 1.460 120.787 119.300 0.045 0.000 2.401 88 C HA 0.512 4.972 4.460 0.000 0.000 0.356 88 C C 0.734 175.750 174.990 0.044 0.000 1.192 88 C CA -1.332 57.719 59.018 0.056 0.000 2.028 88 C CB 0.814 28.602 27.740 0.081 0.000 2.344 88 C HN 0.409 nan 8.230 nan 0.000 0.525 89 R N 2.043 122.569 120.500 0.043 0.000 2.458 89 R HA -0.003 4.337 4.340 0.000 0.000 0.303 89 R C 0.231 176.549 176.300 0.031 0.000 1.013 89 R CA 0.722 56.839 56.100 0.029 0.000 1.026 89 R CB -0.082 30.230 30.300 0.021 0.000 0.948 89 R HN 0.836 nan 8.270 nan 0.000 0.417 90 N N 2.602 121.316 118.700 0.023 0.000 2.725 90 N HA -0.233 4.507 4.740 0.000 0.000 0.249 90 N C 0.563 176.090 175.510 0.028 0.000 1.103 90 N CA 1.298 54.362 53.050 0.022 0.000 0.707 90 N CB -1.296 37.203 38.487 0.021 0.000 1.043 90 N HN 1.048 nan 8.380 nan 0.000 0.553 91 G N 0.127 108.945 108.800 0.030 0.000 2.523 91 G HA2 -0.246 3.714 3.960 0.000 0.000 0.271 91 G HA3 -0.246 3.714 3.960 0.000 0.000 0.271 91 G C 0.867 175.795 174.900 0.046 0.000 1.146 91 G CA 1.435 46.555 45.100 0.034 0.000 0.961 91 G HN 1.116 nan 8.290 nan 0.000 0.549 92 A N -0.458 122.389 122.820 0.045 0.000 2.119 92 A HA 0.235 4.555 4.320 0.000 0.000 0.217 92 A C 1.827 179.445 177.584 0.057 0.000 1.153 92 A CA 2.130 54.200 52.037 0.054 0.000 0.692 92 A CB -0.414 18.615 19.000 0.050 0.000 0.799 92 A HN 0.586 nan 8.150 nan 0.000 0.458 93 D N 0.161 120.591 120.400 0.051 0.000 2.265 93 D HA -0.068 4.572 4.640 0.000 0.000 0.208 93 D C 1.627 177.972 176.300 0.075 0.000 0.977 93 D CA 1.384 55.417 54.000 0.054 0.000 0.871 93 D CB -0.267 40.558 40.800 0.041 0.000 0.925 93 D HN 0.442 nan 8.370 nan 0.000 0.485 94 G N -0.478 108.372 108.800 0.082 0.000 3.371 94 G HA2 0.309 4.269 3.960 0.000 0.000 0.248 94 G HA3 0.309 4.269 3.960 0.000 0.000 0.248 94 G C 0.276 175.271 174.900 0.159 0.000 1.161 94 G CA -0.224 44.943 45.100 0.112 0.000 0.796 94 G HN 0.153 nan 8.290 nan 0.000 0.539 95 I N 0.810 121.455 120.570 0.125 0.000 2.478 95 I HA 0.316 4.486 4.170 0.000 0.000 0.287 95 I C -1.183 174.947 176.117 0.023 0.000 1.042 95 I CA -0.935 60.413 61.300 0.080 0.000 1.067 95 I CB 2.466 40.506 38.000 0.067 0.000 1.233 95 I HN -0.127 nan 8.210 nan 0.000 0.431 96 L N 8.352 129.515 121.223 -0.101 0.000 2.275 96 L HA 0.595 4.935 4.340 0.000 0.000 0.288 96 L C -0.817 175.918 176.870 -0.224 0.000 1.046 96 L CA -0.151 54.577 54.840 -0.187 0.000 0.805 96 L CB 1.397 43.202 42.059 -0.424 0.000 1.193 96 L HN 0.344 nan 8.230 nan 0.000 0.426 97 V N 6.014 125.838 119.914 -0.150 0.000 2.443 97 V HA 0.462 4.583 4.120 0.000 0.000 0.293 97 V C -0.311 175.706 176.094 -0.128 0.000 1.021 97 V CA -0.684 61.507 62.300 -0.183 0.000 0.848 97 V CB 1.664 33.438 31.823 -0.082 0.000 0.998 97 V HN 0.529 nan 8.190 nan 0.000 0.424 98 V N 3.419 123.235 119.914 -0.163 0.000 2.612 98 V HA 0.539 4.659 4.120 0.000 0.000 0.301 98 V C -0.405 175.683 176.094 -0.010 0.000 1.046 98 V CA -0.525 61.731 62.300 -0.074 0.000 0.946 98 V CB 2.083 33.859 31.823 -0.078 0.000 1.003 98 V HN 0.851 nan 8.190 nan 0.000 0.459 99 D N 4.210 124.646 120.400 0.059 0.000 2.412 99 D HA 0.320 4.960 4.640 0.000 0.000 0.276 99 D C -0.462 175.892 176.300 0.090 0.000 1.196 99 D CA -0.172 53.906 54.000 0.130 0.000 0.905 99 D CB 1.502 42.395 40.800 0.155 0.000 1.081 99 D HN 0.315 nan 8.370 nan 0.000 0.502 100 L N 1.274 122.548 121.223 0.086 0.000 2.418 100 L HA 0.148 4.488 4.340 0.000 0.000 0.274 100 L C 0.983 177.867 176.870 0.024 0.000 1.135 100 L CA 0.120 54.978 54.840 0.030 0.000 0.870 100 L CB 0.693 42.746 42.059 -0.012 0.000 1.154 100 L HN 0.193 nan 8.230 nan 0.000 0.462 101 E N 4.147 124.348 120.200 0.002 0.000 2.089 101 E HA 0.396 4.746 4.350 0.000 0.000 0.284 101 E C -0.721 175.846 176.600 -0.054 0.000 1.023 101 E CA -0.563 55.835 56.400 -0.002 0.000 0.819 101 E CB 1.049 30.755 29.700 0.011 0.000 1.076 101 E HN 0.453 nan 8.360 nan 0.000 0.396 102 V N 0.000 119.858 119.914 -0.094 0.000 2.409 102 V HA 0.000 4.120 4.120 0.000 0.000 0.244 102 V CA 0.000 62.200 62.300 -0.166 0.000 1.235 102 V CB 0.000 31.579 31.823 -0.407 0.000 1.184 102 V HN 0.000 nan 8.190 nan 0.000 0.556