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 3pyu_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.287 177.300 -0.022 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.033 0.000 0.800 2 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 3 I N -0.030 120.529 120.570 -0.018 0.000 2.519 3 I HA 0.450 4.620 4.170 0.000 0.000 0.287 3 I C 0.704 176.817 176.117 -0.007 0.000 1.047 3 I CA -0.507 60.787 61.300 -0.009 0.000 1.381 3 I CB 0.902 38.898 38.000 -0.006 0.000 1.417 3 I HN 0.400 nan 8.210 nan 0.000 0.540 4 T N 2.736 117.288 114.554 -0.003 0.000 2.761 4 T HA 0.068 4.418 4.350 0.000 0.000 0.287 4 T C 1.231 175.930 174.700 -0.001 0.000 0.931 4 T CA -0.754 61.345 62.100 -0.002 0.000 1.164 4 T CB 0.786 69.654 68.868 -0.000 0.000 0.876 4 T HN 0.875 nan 8.240 nan 0.000 0.534 5 K N 3.713 124.112 120.400 -0.002 0.000 2.228 5 K HA -0.275 4.045 4.320 0.000 0.000 0.205 5 K C 1.400 178.000 176.600 0.000 0.000 1.045 5 K CA 1.867 58.153 56.287 -0.001 0.000 0.931 5 K CB -0.506 31.993 32.500 -0.002 0.000 0.727 5 K HN 0.884 nan 8.250 nan 0.000 0.458 6 E N 1.222 121.422 120.200 -0.000 0.000 1.984 6 E HA -0.254 4.096 4.350 0.000 0.000 0.203 6 E C 2.004 178.605 176.600 0.001 0.000 0.998 6 E CA 1.456 57.856 56.400 0.000 0.000 0.865 6 E CB -0.310 29.390 29.700 -0.001 0.000 0.806 6 E HN 0.490 nan 8.360 nan 0.000 0.504 7 E N 0.506 120.708 120.200 0.002 0.000 2.273 7 E HA -0.271 4.079 4.350 0.000 0.000 0.198 7 E C 2.105 178.710 176.600 0.010 0.000 1.002 7 E CA 1.312 57.714 56.400 0.005 0.000 0.828 7 E CB -0.065 29.639 29.700 0.006 0.000 0.747 7 E HN 0.210 nan 8.360 nan 0.000 0.491 8 K N 0.162 120.568 120.400 0.009 0.000 2.001 8 K HA -0.260 4.060 4.320 0.000 0.000 0.214 8 K C 2.300 178.908 176.600 0.013 0.000 1.050 8 K CA 1.732 58.026 56.287 0.012 0.000 0.934 8 K CB -0.031 32.473 32.500 0.007 0.000 0.718 8 K HN 0.059 nan 8.250 nan 0.000 0.443 9 Q N 0.901 120.705 119.800 0.007 0.000 2.077 9 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 9 Q C 2.034 178.036 176.000 0.003 0.000 0.989 9 Q CA 1.859 57.664 55.803 0.004 0.000 0.853 9 Q CB -0.256 28.483 28.738 0.001 0.000 0.907 9 Q HN 0.395 nan 8.270 nan 0.000 0.418 10 K N 0.112 120.513 120.400 0.001 0.000 2.103 10 K HA -0.139 4.181 4.320 0.000 0.000 0.207 10 K C 1.961 178.561 176.600 0.001 0.000 1.048 10 K CA 1.419 57.702 56.287 -0.006 0.000 0.930 10 K CB 0.094 32.590 32.500 -0.007 0.000 0.716 10 K HN 0.035 nan 8.250 nan 0.000 0.444 11 V N 1.751 121.683 119.914 0.030 0.000 2.307 11 V HA -0.249 3.871 4.120 0.000 0.000 0.245 11 V C 2.315 178.470 176.094 0.101 0.000 1.045 11 V CA 1.795 64.144 62.300 0.082 0.000 1.024 11 V CB -0.417 31.456 31.823 0.084 0.000 0.651 11 V HN 0.316 nan 8.190 nan 0.000 0.449 12 I N -0.423 120.179 120.570 0.055 0.000 2.127 12 I HA -0.258 3.912 4.170 0.000 0.000 0.241 12 I C 2.812 178.940 176.117 0.019 0.000 1.075 12 I CA 1.425 62.749 61.300 0.040 0.000 1.334 12 I CB -0.752 37.255 38.000 0.011 0.000 1.040 12 I HN 0.307 nan 8.210 nan 0.000 0.405 13 Q N 0.936 120.732 119.800 -0.006 0.000 1.998 13 Q HA -0.255 4.085 4.340 0.000 0.000 0.209 13 Q C 2.175 178.134 176.000 -0.069 0.000 1.002 13 Q CA 1.696 57.479 55.803 -0.034 0.000 0.858 13 Q CB -0.647 28.071 28.738 -0.034 0.000 0.932 13 Q HN 0.462 nan 8.270 nan 0.000 0.416 14 E N -0.413 119.722 120.200 -0.109 0.000 2.267 14 E HA -0.077 4.274 4.350 0.000 0.000 0.197 14 E C -0.059 176.271 176.600 -0.450 0.000 0.998 14 E CA 0.578 56.812 56.400 -0.276 0.000 0.830 14 E CB -0.024 29.474 29.700 -0.336 0.000 0.751 14 E HN 0.211 nan 8.360 nan 0.000 0.491 15 F N -0.143 119.781 119.950 -0.043 0.000 2.434 15 F HA 0.500 5.027 4.527 -0.000 0.000 0.367 15 F C -0.127 175.624 175.800 -0.081 0.000 1.093 15 F CA -0.589 57.381 58.000 -0.051 0.000 1.085 15 F CB 1.535 40.512 39.000 -0.039 0.000 1.322 15 F HN -0.227 nan 8.300 nan 0.000 0.452 16 A N 2.685 125.535 122.820 0.049 0.000 2.596 16 A HA 0.381 4.701 4.320 0.000 0.000 0.305 16 A C 0.321 177.818 177.584 -0.145 0.000 1.032 16 A CA -1.071 50.906 52.037 -0.100 0.000 0.776 16 A CB 1.101 20.002 19.000 -0.166 0.000 1.253 16 A HN 0.584 nan 8.150 nan 0.000 0.402 17 R N 0.718 121.071 120.500 -0.245 0.000 2.237 17 R HA 0.125 4.465 4.340 0.000 0.000 0.219 17 R C 0.012 176.368 176.300 0.094 0.000 1.080 17 R CA 1.586 57.657 56.100 -0.048 0.000 0.995 17 R CB -0.981 29.394 30.300 0.124 0.000 0.875 17 R HN 1.160 nan 8.270 nan 0.000 0.462 18 F N -2.688 117.279 119.950 0.027 0.000 2.746 18 F HA 0.553 5.080 4.527 0.000 0.000 0.311 18 F C -3.134 172.677 175.800 0.018 0.000 1.135 18 F CA -3.429 54.583 58.000 0.018 0.000 0.954 18 F CB 0.124 39.134 39.000 0.018 0.000 1.276 18 F HN -0.319 nan 8.300 nan 0.000 0.440 19 P HA 0.217 nan 4.420 nan 0.000 0.272 19 P C 0.915 178.324 177.300 0.182 0.000 1.210 19 P CA 2.049 65.232 63.100 0.138 0.000 0.789 19 P CB 0.240 32.019 31.700 0.132 0.000 0.849 20 G N 1.234 110.092 108.800 0.096 0.000 2.677 20 G HA2 -0.398 3.562 3.960 0.000 0.000 0.321 20 G HA3 -0.398 3.562 3.960 0.000 0.000 0.321 20 G C 0.018 174.928 174.900 0.017 0.000 1.181 20 G CA 0.808 45.963 45.100 0.092 0.000 0.965 20 G HN 0.855 nan 8.290 nan 0.000 0.548 21 D N 0.902 121.328 120.400 0.043 0.000 3.061 21 D HA -0.018 4.622 4.640 0.000 0.000 0.203 21 D C 0.915 177.135 176.300 -0.133 0.000 1.245 21 D CA 2.061 55.946 54.000 -0.192 0.000 0.812 21 D CB -1.168 39.012 40.800 -1.033 0.000 0.857 21 D HN 1.468 nan 8.370 nan 0.000 0.387 22 T N 1.057 115.590 114.554 -0.035 0.000 3.256 22 T HA 0.602 4.952 4.350 0.000 0.000 0.249 22 T C 0.991 175.685 174.700 -0.010 0.000 0.975 22 T CA -0.143 61.943 62.100 -0.023 0.000 1.011 22 T CB 0.823 69.690 68.868 -0.002 0.000 1.127 22 T HN 0.589 nan 8.240 nan 0.000 0.543 23 G N 0.033 108.823 108.800 -0.017 0.000 4.496 23 G HA2 0.205 4.165 3.960 0.000 0.000 0.211 23 G HA3 0.205 4.165 3.960 0.000 0.000 0.211 23 G C 0.002 174.908 174.900 0.010 0.000 0.831 23 G CA -0.200 44.901 45.100 0.003 0.000 0.815 23 G HN 0.556 nan 8.290 nan 0.000 0.528 24 S N 0.895 116.588 115.700 -0.012 0.000 2.563 24 S HA 0.303 4.773 4.470 0.000 0.000 0.284 24 S C 2.314 176.928 174.600 0.024 0.000 1.331 24 S CA 1.208 59.413 58.200 0.009 0.000 1.047 24 S CB 0.870 64.048 63.200 -0.038 0.000 0.859 24 S HN 0.953 nan 8.310 nan 0.000 0.514 25 T N 2.506 117.097 114.554 0.063 0.000 2.592 25 T HA -0.232 4.118 4.350 0.000 0.000 0.267 25 T C 1.431 176.143 174.700 0.020 0.000 1.060 25 T CA 1.957 64.100 62.100 0.073 0.000 1.167 25 T CB -0.967 67.984 68.868 0.138 0.000 0.863 25 T HN 0.801 nan 8.240 nan 0.000 0.431 26 E N 0.794 120.998 120.200 0.007 0.000 2.136 26 E HA -0.169 4.181 4.350 0.000 0.000 0.208 26 E C 2.437 178.989 176.600 -0.080 0.000 1.035 26 E CA 1.719 58.096 56.400 -0.038 0.000 0.838 26 E CB -0.890 28.810 29.700 -0.000 0.000 0.748 26 E HN 0.526 nan 8.360 nan 0.000 0.459 27 V N 1.826 121.721 119.914 -0.032 0.000 2.216 27 V HA -0.307 3.813 4.120 0.000 0.000 0.243 27 V C 2.556 178.624 176.094 -0.042 0.000 1.044 27 V CA 2.179 64.466 62.300 -0.021 0.000 0.995 27 V CB -0.788 31.029 31.823 -0.010 0.000 0.633 27 V HN 0.290 nan 8.190 nan 0.000 0.446 28 Q N -0.299 119.487 119.800 -0.023 0.000 2.103 28 Q HA -0.282 4.058 4.340 0.000 0.000 0.213 28 Q C 2.186 178.164 176.000 -0.037 0.000 1.008 28 Q CA 2.554 58.346 55.803 -0.019 0.000 0.879 28 Q CB -0.956 27.780 28.738 -0.003 0.000 0.946 28 Q HN 0.554 nan 8.270 nan 0.000 0.413 29 V N 1.464 121.347 119.914 -0.051 0.000 2.227 29 V HA -0.392 3.728 4.120 0.000 0.000 0.249 29 V C 2.420 178.444 176.094 -0.117 0.000 1.046 29 V CA 2.275 64.528 62.300 -0.078 0.000 1.015 29 V CB -1.440 30.321 31.823 -0.104 0.000 0.648 29 V HN 0.588 nan 8.190 nan 0.000 0.460 30 A N -0.570 122.116 122.820 -0.222 0.000 1.954 30 A HA -0.299 4.022 4.320 0.000 0.000 0.222 30 A C 2.164 179.703 177.584 -0.074 0.000 1.199 30 A CA 2.673 54.566 52.037 -0.241 0.000 0.657 30 A CB -0.769 17.970 19.000 -0.436 0.000 0.823 30 A HN 0.491 nan 8.150 nan 0.000 0.463 31 L N -0.521 120.675 121.223 -0.045 0.000 2.056 31 L HA -0.074 4.266 4.340 0.000 0.000 0.207 31 L C 2.381 179.245 176.870 -0.011 0.000 1.078 31 L CA 1.535 56.370 54.840 -0.007 0.000 0.749 31 L CB -0.502 41.555 42.059 -0.003 0.000 0.901 31 L HN 0.447 nan 8.230 nan 0.000 0.433 32 L N -1.662 119.548 121.223 -0.022 0.000 1.988 32 L HA -0.198 4.142 4.340 0.000 0.000 0.207 32 L C 2.324 179.184 176.870 -0.016 0.000 1.071 32 L CA 1.736 56.566 54.840 -0.017 0.000 0.744 32 L CB -1.302 40.745 42.059 -0.019 0.000 0.893 32 L HN 0.206 nan 8.230 nan 0.000 0.433 33 T N 0.932 115.470 114.554 -0.026 0.000 2.684 33 T HA -0.316 4.034 4.350 0.000 0.000 0.267 33 T C 1.810 176.507 174.700 -0.005 0.000 1.032 33 T CA 2.113 64.200 62.100 -0.022 0.000 1.155 33 T CB -0.518 68.322 68.868 -0.045 0.000 0.857 33 T HN 0.186 nan 8.240 nan 0.000 0.457 34 L N 0.691 121.914 121.223 0.000 0.000 1.955 34 L HA -0.116 4.224 4.340 0.000 0.000 0.213 34 L C 2.693 179.568 176.870 0.008 0.000 1.072 34 L CA 1.991 56.838 54.840 0.012 0.000 0.755 34 L CB -0.338 41.733 42.059 0.019 0.000 0.888 34 L HN 0.060 nan 8.230 nan 0.000 0.432 35 R N -0.392 120.109 120.500 0.002 0.000 2.139 35 R HA -0.189 4.151 4.340 0.000 0.000 0.243 35 R C 2.193 178.494 176.300 0.002 0.000 1.145 35 R CA 1.788 57.886 56.100 -0.002 0.000 0.976 35 R CB -0.364 29.931 30.300 -0.008 0.000 0.866 35 R HN 0.500 nan 8.270 nan 0.000 0.449 36 I N 0.704 121.276 120.570 0.003 0.000 2.060 36 I HA -0.337 3.833 4.170 0.000 0.000 0.233 36 I C 1.877 178.007 176.117 0.022 0.000 1.054 36 I CA 1.682 62.988 61.300 0.009 0.000 1.318 36 I CB -0.555 37.447 38.000 0.004 0.000 1.054 36 I HN 0.348 nan 8.210 nan 0.000 0.395 37 N N 0.428 119.140 118.700 0.021 0.000 2.132 37 N HA -0.229 4.511 4.740 0.000 0.000 0.191 37 N C 1.965 177.497 175.510 0.037 0.000 1.015 37 N CA 1.133 54.200 53.050 0.028 0.000 0.864 37 N CB -0.194 38.307 38.487 0.023 0.000 1.006 37 N HN 0.330 nan 8.380 nan 0.000 0.430 38 R N 1.205 121.723 120.500 0.031 0.000 2.070 38 R HA -0.054 4.286 4.340 0.000 0.000 0.233 38 R C 2.348 178.683 176.300 0.057 0.000 1.137 38 R CA 0.680 56.800 56.100 0.034 0.000 0.945 38 R CB -0.775 29.533 30.300 0.014 0.000 0.845 38 R HN 0.307 nan 8.270 nan 0.000 0.430 39 L N 0.426 121.679 121.223 0.051 0.000 2.017 39 L HA -0.200 4.140 4.340 0.000 0.000 0.208 39 L C 2.528 179.483 176.870 0.142 0.000 1.073 39 L CA 1.552 56.446 54.840 0.089 0.000 0.745 39 L CB -0.594 41.498 42.059 0.055 0.000 0.894 39 L HN 0.235 nan 8.230 nan 0.000 0.432 40 S N 0.001 115.758 115.700 0.095 0.000 2.389 40 S HA -0.347 4.123 4.470 0.000 0.000 0.229 40 S C 1.824 176.475 174.600 0.085 0.000 1.048 40 S CA 2.299 60.552 58.200 0.088 0.000 1.117 40 S CB -0.314 62.922 63.200 0.061 0.000 1.020 40 S HN 0.499 nan 8.310 nan 0.000 0.430 41 E N -0.333 119.914 120.200 0.078 0.000 2.160 41 E HA -0.188 4.162 4.350 0.000 0.000 0.195 41 E C 1.802 178.453 176.600 0.086 0.000 0.991 41 E CA 1.822 58.263 56.400 0.069 0.000 0.810 41 E CB -0.390 29.347 29.700 0.062 0.000 0.742 41 E HN 0.865 nan 8.360 nan 0.000 0.466 42 H N -0.421 118.668 119.070 0.031 0.000 2.333 42 H HA 0.031 4.587 4.556 0.000 0.000 0.302 42 H C 1.836 177.207 175.328 0.073 0.000 1.075 42 H CA 1.715 57.778 56.048 0.026 0.000 1.348 42 H CB -0.307 29.433 29.762 -0.036 0.000 1.393 42 H HN 0.169 nan 8.280 nan 0.000 0.509 43 L N 0.351 121.482 121.223 -0.153 0.000 2.191 43 L HA -0.149 4.191 4.340 0.000 0.000 0.212 43 L C 2.622 179.428 176.870 -0.107 0.000 1.103 43 L CA 1.424 56.163 54.840 -0.168 0.000 0.769 43 L CB -0.452 41.646 42.059 0.066 0.000 0.908 43 L HN 0.338 nan 8.230 nan 0.000 0.438 44 K N -0.115 120.257 120.400 -0.046 0.000 2.211 44 K HA -0.198 4.123 4.320 0.000 0.000 0.204 44 K C 1.959 178.533 176.600 -0.044 0.000 1.047 44 K CA 1.650 57.922 56.287 -0.025 0.000 0.935 44 K CB 0.089 32.591 32.500 0.003 0.000 0.728 44 K HN 0.315 nan 8.250 nan 0.000 0.452 45 V N -1.255 118.625 119.914 -0.057 0.000 2.788 45 V HA 0.032 4.152 4.120 0.000 0.000 0.241 45 V C 0.061 176.072 176.094 -0.138 0.000 1.083 45 V CA 0.475 62.740 62.300 -0.058 0.000 1.103 45 V CB -0.127 31.705 31.823 0.014 0.000 0.800 45 V HN 0.176 nan 8.190 nan 0.000 0.476 46 H N 1.720 120.600 119.070 -0.317 0.000 2.923 46 H HA 0.386 4.942 4.556 -0.000 0.000 0.251 46 H C 1.191 176.374 175.328 -0.242 0.000 1.741 46 H CA 0.045 55.909 56.048 -0.306 0.000 1.387 46 H CB 0.438 29.899 29.762 -0.502 0.000 1.740 46 H HN 0.460 nan 8.280 nan 0.000 0.544 47 K N 1.134 121.463 120.400 -0.119 0.000 2.103 47 K HA -0.053 4.267 4.320 0.000 0.000 0.204 47 K C 1.339 177.838 176.600 -0.168 0.000 1.052 47 K CA 0.707 56.931 56.287 -0.105 0.000 0.945 47 K CB 0.286 32.737 32.500 -0.082 0.000 0.722 47 K HN 0.223 nan 8.250 nan 0.000 0.443 48 K N 1.242 121.522 120.400 -0.201 0.000 2.555 48 K HA -0.046 4.274 4.320 0.000 0.000 0.193 48 K C 0.180 176.503 176.600 -0.461 0.000 1.032 48 K CA 0.526 56.610 56.287 -0.339 0.000 1.004 48 K CB -0.091 32.304 32.500 -0.174 0.000 0.804 48 K HN 0.079 nan 8.250 nan 0.000 0.496 49 D N 1.065 121.334 120.400 -0.219 0.000 2.522 49 D HA 0.011 4.651 4.640 0.000 0.000 0.218 49 D C 0.878 177.179 176.300 0.001 0.000 1.149 49 D CA -0.069 53.911 54.000 -0.033 0.000 0.981 49 D CB 0.179 41.084 40.800 0.175 0.000 1.041 49 D HN 0.084 nan 8.370 nan 0.000 0.518 50 H N 2.022 121.179 119.070 0.145 0.000 2.284 50 H HA -0.079 4.477 4.556 0.000 0.000 0.304 50 H C 1.320 176.733 175.328 0.142 0.000 1.069 50 H CA 1.117 57.224 56.048 0.099 0.000 1.327 50 H CB -0.286 29.478 29.762 0.004 0.000 1.387 50 H HN 0.564 nan 8.280 nan 0.000 0.498 51 H N 0.746 119.950 119.070 0.224 0.000 2.272 51 H HA -0.176 4.380 4.556 0.000 0.000 0.289 51 H C 2.528 177.933 175.328 0.128 0.000 1.100 51 H CA 2.518 58.654 56.048 0.146 0.000 1.209 51 H CB -0.171 29.651 29.762 0.099 0.000 1.348 51 H HN 0.187 nan 8.280 nan 0.000 0.481 52 S N -0.872 114.985 115.700 0.263 0.000 2.370 52 S HA -0.266 4.204 4.470 0.000 0.000 0.226 52 S C 1.910 176.605 174.600 0.158 0.000 1.033 52 S CA 1.472 59.775 58.200 0.172 0.000 1.011 52 S CB -0.474 62.823 63.200 0.162 0.000 0.852 52 S HN 0.578 nan 8.310 nan 0.000 0.457 53 H N 2.173 121.315 119.070 0.119 0.000 2.321 53 H HA -0.149 4.407 4.556 -0.000 0.000 0.295 53 H C 2.242 177.609 175.328 0.066 0.000 1.102 53 H CA 2.336 58.441 56.048 0.095 0.000 1.266 53 H CB -0.294 29.535 29.762 0.110 0.000 1.363 53 H HN 0.307 nan 8.280 nan 0.000 0.492 54 R N -0.157 120.345 120.500 0.003 0.000 2.112 54 R HA -0.173 4.167 4.340 0.000 0.000 0.242 54 R C 2.599 178.841 176.300 -0.096 0.000 1.137 54 R CA 1.964 58.024 56.100 -0.067 0.000 0.944 54 R CB -1.030 29.276 30.300 0.010 0.000 0.857 54 R HN 0.521 nan 8.270 nan 0.000 0.435 55 G N 1.366 110.145 108.800 -0.035 0.000 2.491 55 G HA2 -0.339 3.621 3.960 0.000 0.000 0.218 55 G HA3 -0.339 3.621 3.960 0.000 0.000 0.218 55 G C 1.469 176.330 174.900 -0.065 0.000 1.180 55 G CA 1.002 46.084 45.100 -0.031 0.000 0.774 55 G HN 0.392 nan 8.290 nan 0.000 0.562 56 L N 0.108 121.276 121.223 -0.091 0.000 2.013 56 L HA -0.088 4.252 4.340 0.000 0.000 0.212 56 L C 2.887 179.671 176.870 -0.143 0.000 1.073 56 L CA 1.261 56.039 54.840 -0.103 0.000 0.753 56 L CB -0.186 41.815 42.059 -0.097 0.000 0.890 56 L HN 0.229 nan 8.230 nan 0.000 0.432 57 L N -1.149 119.926 121.223 -0.247 0.000 2.079 57 L HA -0.281 4.059 4.340 0.000 0.000 0.210 57 L C 2.615 179.430 176.870 -0.092 0.000 1.081 57 L CA 1.735 56.464 54.840 -0.185 0.000 0.752 57 L CB -0.469 41.460 42.059 -0.217 0.000 0.896 57 L HN 0.418 nan 8.230 nan 0.000 0.433 58 M N -1.198 118.355 119.600 -0.078 0.000 2.099 58 M HA -0.229 4.251 4.480 0.000 0.000 0.262 58 M C 2.403 178.681 176.300 -0.037 0.000 1.067 58 M CA 1.809 57.081 55.300 -0.046 0.000 1.124 58 M CB -0.335 32.244 32.600 -0.035 0.000 1.353 58 M HN 0.205 nan 8.290 nan 0.000 0.410 59 M N -0.239 119.337 119.600 -0.039 0.000 2.080 59 M HA -0.184 4.296 4.480 0.000 0.000 0.260 59 M C 2.149 178.435 176.300 -0.024 0.000 1.068 59 M CA 1.367 56.651 55.300 -0.028 0.000 1.109 59 M CB -0.603 31.982 32.600 -0.025 0.000 1.342 59 M HN 0.130 nan 8.290 nan 0.000 0.405 60 V N 0.117 120.013 119.914 -0.029 0.000 2.490 60 V HA -0.169 3.951 4.120 0.000 0.000 0.250 60 V C 2.503 178.589 176.094 -0.013 0.000 1.061 60 V CA 1.950 64.239 62.300 -0.018 0.000 1.064 60 V CB -1.840 29.971 31.823 -0.019 0.000 0.670 60 V HN 0.631 nan 8.190 nan 0.000 0.461 61 G N -0.692 108.096 108.800 -0.020 0.000 2.484 61 G HA2 -0.337 3.623 3.960 0.000 0.000 0.215 61 G HA3 -0.337 3.623 3.960 0.000 0.000 0.215 61 G C 1.445 176.340 174.900 -0.009 0.000 1.219 61 G CA 1.059 46.150 45.100 -0.014 0.000 0.791 61 G HN 0.444 nan 8.290 nan 0.000 0.550 62 Q N 0.651 120.443 119.800 -0.013 0.000 2.103 62 Q HA -0.239 4.101 4.340 0.000 0.000 0.213 62 Q C 2.519 178.518 176.000 -0.002 0.000 1.008 62 Q CA 2.473 58.270 55.803 -0.010 0.000 0.879 62 Q CB -0.422 28.308 28.738 -0.013 0.000 0.946 62 Q HN 0.599 nan 8.270 nan 0.000 0.413 63 R N 0.154 120.654 120.500 -0.001 0.000 2.148 63 R HA -0.116 4.224 4.340 0.000 0.000 0.223 63 R C 2.172 178.484 176.300 0.020 0.000 1.088 63 R CA 1.540 57.644 56.100 0.007 0.000 0.985 63 R CB -0.456 29.842 30.300 -0.002 0.000 0.880 63 R HN 0.360 nan 8.270 nan 0.000 0.451 64 R N 0.634 121.143 120.500 0.015 0.000 2.080 64 R HA -0.136 4.204 4.340 0.000 0.000 0.236 64 R C 2.130 178.443 176.300 0.023 0.000 1.137 64 R CA 1.723 57.835 56.100 0.021 0.000 0.943 64 R CB -0.170 30.137 30.300 0.011 0.000 0.846 64 R HN 0.094 nan 8.270 nan 0.000 0.431 65 R N 0.443 120.953 120.500 0.017 0.000 2.103 65 R HA -0.133 4.207 4.340 0.000 0.000 0.234 65 R C 2.212 178.545 176.300 0.054 0.000 1.132 65 R CA 1.738 57.851 56.100 0.021 0.000 0.925 65 R CB -1.105 29.197 30.300 0.003 0.000 0.842 65 R HN 0.159 nan 8.270 nan 0.000 0.430 66 L N 0.385 121.644 121.223 0.060 0.000 1.963 66 L HA -0.208 4.132 4.340 0.000 0.000 0.220 66 L C 2.318 179.254 176.870 0.109 0.000 1.076 66 L CA 1.652 56.557 54.840 0.109 0.000 0.772 66 L CB -1.199 40.904 42.059 0.073 0.000 0.892 66 L HN 0.170 nan 8.230 nan 0.000 0.435 67 L N -1.120 120.150 121.223 0.078 0.000 2.197 67 L HA -0.257 4.084 4.340 0.000 0.000 0.215 67 L C 2.796 179.645 176.870 -0.035 0.000 1.095 67 L CA 1.412 56.312 54.840 0.100 0.000 0.764 67 L CB -0.408 41.745 42.059 0.157 0.000 0.897 67 L HN 0.276 nan 8.230 nan 0.000 0.436 68 R N -1.450 119.036 120.500 -0.024 0.000 2.055 68 R HA -0.203 4.137 4.340 0.000 0.000 0.226 68 R C 2.465 178.728 176.300 -0.060 0.000 1.135 68 R CA 1.419 57.470 56.100 -0.083 0.000 0.959 68 R CB -0.474 29.815 30.300 -0.019 0.000 0.854 68 R HN 0.284 nan 8.270 nan 0.000 0.431 69 Y N 1.448 121.699 120.300 -0.082 0.000 2.151 69 Y HA -0.261 4.290 4.550 0.000 0.000 0.284 69 Y C 1.889 177.750 175.900 -0.065 0.000 1.166 69 Y CA 1.648 59.711 58.100 -0.061 0.000 1.163 69 Y CB -0.452 37.987 38.460 -0.034 0.000 0.974 69 Y HN 0.178 nan 8.280 nan 0.000 0.511 70 L N 0.735 121.839 121.223 -0.199 0.000 2.093 70 L HA -0.155 4.185 4.340 0.000 0.000 0.208 70 L C 2.429 179.145 176.870 -0.256 0.000 1.085 70 L CA 2.143 56.834 54.840 -0.249 0.000 0.755 70 L CB -1.171 40.872 42.059 -0.026 0.000 0.904 70 L HN 0.462 nan 8.230 nan 0.000 0.435 71 Q N -0.648 118.920 119.800 -0.388 0.000 2.079 71 Q HA -0.241 4.099 4.340 0.000 0.000 0.200 71 Q C 2.476 178.291 176.000 -0.309 0.000 0.974 71 Q CA 1.529 56.994 55.803 -0.563 0.000 0.840 71 Q CB -0.131 27.982 28.738 -1.041 0.000 0.898 71 Q HN 0.517 nan 8.270 nan 0.000 0.430 72 R N 0.037 120.383 120.500 -0.256 0.000 2.081 72 R HA -0.207 4.133 4.340 0.000 0.000 0.235 72 R C 2.014 178.213 176.300 -0.169 0.000 1.131 72 R CA 1.848 57.850 56.100 -0.164 0.000 0.960 72 R CB -0.022 30.228 30.300 -0.084 0.000 0.856 72 R HN 0.178 nan 8.270 nan 0.000 0.436 73 E N 0.171 120.202 120.200 -0.283 0.000 2.060 73 E HA -0.077 4.273 4.350 0.000 0.000 0.189 73 E C -0.471 176.025 176.600 -0.173 0.000 0.974 73 E CA 1.054 57.292 56.400 -0.271 0.000 0.808 73 E CB 0.350 29.735 29.700 -0.525 0.000 0.768 73 E HN 0.135 nan 8.360 nan 0.000 0.453 74 D N -0.952 119.348 120.400 -0.167 0.000 2.386 74 D HA 0.129 4.769 4.640 0.000 0.000 0.247 74 D C -2.156 174.126 176.300 -0.029 0.000 1.336 74 D CA -1.917 52.036 54.000 -0.078 0.000 0.976 74 D CB 1.738 42.504 40.800 -0.057 0.000 1.257 74 D HN -0.064 nan 8.370 nan 0.000 0.570 75 P HA -0.118 nan 4.420 nan 0.000 0.217 75 P C 1.154 178.518 177.300 0.107 0.000 1.151 75 P CA 0.744 63.876 63.100 0.052 0.000 0.828 75 P CB 0.931 32.646 31.700 0.024 0.000 0.788 76 E N 1.486 121.720 120.200 0.056 0.000 2.021 76 E HA -0.210 4.140 4.350 0.000 0.000 0.200 76 E C 2.264 178.898 176.600 0.057 0.000 1.015 76 E CA 1.742 58.172 56.400 0.049 0.000 0.824 76 E CB -0.713 29.005 29.700 0.029 0.000 0.762 76 E HN 0.241 nan 8.360 nan 0.000 0.454 77 R N -0.532 120.001 120.500 0.055 0.000 2.280 77 R HA -0.111 4.229 4.340 0.000 0.000 0.207 77 R C 2.209 178.551 176.300 0.071 0.000 1.043 77 R CA 1.121 57.252 56.100 0.052 0.000 1.006 77 R CB -0.664 29.662 30.300 0.043 0.000 0.885 77 R HN 0.305 nan 8.270 nan 0.000 0.467 78 Y N 2.249 122.530 120.300 -0.032 0.000 2.153 78 Y HA -0.082 4.468 4.550 0.001 0.000 0.289 78 Y C 2.398 178.283 175.900 -0.025 0.000 1.127 78 Y CA 1.393 59.470 58.100 -0.038 0.000 1.131 78 Y CB -0.221 38.212 38.460 -0.045 0.000 0.995 78 Y HN -0.062 nan 8.280 nan 0.000 0.505 79 R N 1.245 121.680 120.500 -0.108 0.000 2.211 79 R HA -0.137 4.203 4.340 0.000 0.000 0.240 79 R C 1.932 178.134 176.300 -0.163 0.000 1.144 79 R CA 1.361 57.345 56.100 -0.194 0.000 0.992 79 R CB -0.965 29.320 30.300 -0.026 0.000 0.869 79 R HN 0.540 nan 8.270 nan 0.000 0.462 80 A N -0.228 122.534 122.820 -0.096 0.000 1.861 80 A HA 0.001 4.321 4.320 0.000 0.000 0.212 80 A C 1.889 179.431 177.584 -0.070 0.000 1.199 80 A CA 0.963 52.971 52.037 -0.048 0.000 0.613 80 A CB -0.652 18.353 19.000 0.009 0.000 0.846 80 A HN 0.313 nan 8.150 nan 0.000 0.446 81 L N 0.135 121.293 121.223 -0.109 0.000 2.056 81 L HA -0.076 4.264 4.340 0.000 0.000 0.207 81 L C 2.098 178.837 176.870 -0.218 0.000 1.078 81 L CA 1.664 56.410 54.840 -0.157 0.000 0.749 81 L CB -0.570 41.398 42.059 -0.151 0.000 0.901 81 L HN 0.466 nan 8.230 nan 0.000 0.433 82 I N -0.382 119.992 120.570 -0.328 0.000 2.248 82 I HA -0.310 3.860 4.170 0.000 0.000 0.248 82 I C 2.278 178.279 176.117 -0.192 0.000 1.107 82 I CA 2.162 63.264 61.300 -0.330 0.000 1.373 82 I CB -0.315 37.314 38.000 -0.619 0.000 1.055 82 I HN 0.622 nan 8.210 nan 0.000 0.418 83 E N 0.679 120.784 120.200 -0.158 0.000 2.075 83 E HA -0.162 4.188 4.350 0.000 0.000 0.190 83 E C 2.174 178.764 176.600 -0.017 0.000 0.969 83 E CA 0.244 56.597 56.400 -0.079 0.000 0.815 83 E CB 0.081 29.740 29.700 -0.068 0.000 0.776 83 E HN 0.436 nan 8.360 nan 0.000 0.457 84 K N 0.768 121.182 120.400 0.024 0.000 2.015 84 K HA -0.180 4.140 4.320 0.000 0.000 0.216 84 K C 2.375 179.064 176.600 0.148 0.000 1.052 84 K CA 1.593 57.964 56.287 0.139 0.000 0.937 84 K CB -0.331 32.361 32.500 0.320 0.000 0.719 84 K HN 0.204 nan 8.250 nan 0.000 0.446 85 L N -0.007 121.239 121.223 0.040 0.000 2.042 85 L HA -0.124 4.216 4.340 0.000 0.000 0.210 85 L C 0.731 177.596 176.870 -0.008 0.000 1.076 85 L CA 1.109 55.933 54.840 -0.027 0.000 0.749 85 L CB -0.655 41.291 42.059 -0.189 0.000 0.893 85 L HN 0.625 nan 8.230 nan 0.000 0.432 86 G N 0.930 109.711 108.800 -0.032 0.000 2.738 86 G HA2 -0.214 3.746 3.960 0.000 0.000 0.262 86 G HA3 -0.214 3.746 3.960 0.000 0.000 0.262 86 G C -0.324 174.557 174.900 -0.032 0.000 1.032 86 G CA 0.415 45.498 45.100 -0.027 0.000 1.278 86 G HN 0.476 nan 8.290 nan 0.000 0.537 87 I N -3.119 117.422 120.570 -0.048 0.000 3.710 87 I HA 0.844 5.014 4.170 0.000 0.000 0.293 87 I C 0.412 176.512 176.117 -0.029 0.000 1.170 87 I CA -1.610 59.670 61.300 -0.032 0.000 1.186 87 I CB 0.900 38.882 38.000 -0.031 0.000 1.308 87 I HN 0.242 nan 8.210 nan 0.000 0.437 88 R N 1.271 121.767 120.500 -0.007 0.000 2.877 88 R HA -0.083 4.257 4.340 0.000 0.000 0.275 88 R C -0.415 175.889 176.300 0.006 0.000 0.924 88 R CA 0.827 56.933 56.100 0.011 0.000 0.715 88 R CB -2.025 28.286 30.300 0.017 0.000 1.761 88 R HN 1.118 nan 8.270 nan 0.000 0.498 89 G N 0.000 108.806 108.800 0.010 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.106 45.100 0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925