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 1u9u_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEVLREQAGG DATA SEQUENCE DATENYEDVG HSTDARELSK TFIIGELHPD DR 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.523 177.584 -0.102 0.000 1.274 3 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 3 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 4 V N 0.624 120.457 119.914 -0.135 0.000 2.760 4 V HA 0.743 4.870 4.120 0.011 0.000 0.309 4 V C -0.592 175.273 176.094 -0.382 0.000 1.077 4 V CA -0.620 61.506 62.300 -0.290 0.000 0.910 4 V CB 1.718 33.308 31.823 -0.389 0.000 1.008 4 V HN 1.012 nan 8.190 nan 0.000 0.424 5 K N 5.003 125.149 120.400 -0.422 0.000 2.183 5 K HA 0.541 4.868 4.320 0.011 0.000 0.274 5 K C -1.847 174.428 176.600 -0.542 0.000 1.009 5 K CA -0.452 55.599 56.287 -0.392 0.000 0.888 5 K CB 1.055 33.367 32.500 -0.315 0.000 1.078 5 K HN 0.721 nan 8.250 nan 0.000 0.459 6 Y N 2.761 122.918 120.300 -0.239 0.000 2.352 6 Y HA 0.318 4.874 4.550 0.010 0.000 0.339 6 Y C -0.817 174.990 175.900 -0.155 0.000 0.992 6 Y CA -0.520 57.506 58.100 -0.123 0.000 1.100 6 Y CB 1.200 39.589 38.460 -0.118 0.000 1.192 6 Y HN 0.445 nan 8.280 nan 0.000 0.458 7 Y N 0.361 120.813 120.300 0.254 0.000 2.468 7 Y HA 0.501 5.059 4.550 0.014 0.000 0.342 7 Y C 0.494 176.551 175.900 0.262 0.000 1.021 7 Y CA -1.219 57.025 58.100 0.239 0.000 1.079 7 Y CB 1.909 40.494 38.460 0.208 0.000 1.226 7 Y HN 0.583 nan 8.280 nan 0.000 0.460 8 T N -1.068 113.708 114.554 0.371 0.000 2.902 8 T HA 0.340 4.697 4.350 0.011 0.000 0.280 8 T C 1.013 175.854 174.700 0.234 0.000 0.992 8 T CA -0.765 61.479 62.100 0.239 0.000 1.015 8 T CB 0.808 69.743 68.868 0.111 0.000 1.044 8 T HN 0.686 nan 8.240 nan 0.000 0.520 9 L N 0.232 121.559 121.223 0.173 0.000 2.079 9 L HA -0.087 4.259 4.340 0.011 0.000 0.210 9 L C 3.023 179.969 176.870 0.127 0.000 1.081 9 L CA 1.761 56.691 54.840 0.150 0.000 0.752 9 L CB -0.604 41.523 42.059 0.112 0.000 0.896 9 L HN 0.904 nan 8.230 nan 0.000 0.433 10 E N 0.671 120.934 120.200 0.104 0.000 2.058 10 E HA -0.279 4.077 4.350 0.011 0.000 0.194 10 E C 1.989 178.645 176.600 0.093 0.000 0.997 10 E CA 1.810 58.255 56.400 0.076 0.000 0.801 10 E CB 0.050 29.782 29.700 0.054 0.000 0.746 10 E HN 0.680 nan 8.360 nan 0.000 0.450 11 E N 0.060 120.354 120.200 0.157 0.000 2.216 11 E HA -0.120 4.236 4.350 0.011 0.000 0.192 11 E C 2.198 178.932 176.600 0.223 0.000 0.988 11 E CA 0.653 57.167 56.400 0.190 0.000 0.834 11 E CB -0.254 29.626 29.700 0.301 0.000 0.772 11 E HN 0.368 nan 8.360 nan 0.000 0.479 12 I N 2.382 123.111 120.570 0.265 0.000 2.315 12 I HA -0.261 3.916 4.170 0.011 0.000 0.248 12 I C 2.828 179.039 176.117 0.156 0.000 1.117 12 I CA 1.522 63.001 61.300 0.299 0.000 1.404 12 I CB -0.369 37.806 38.000 0.291 0.000 1.071 12 I HN 0.205 nan 8.210 nan 0.000 0.419 13 Q N 1.411 121.264 119.800 0.088 0.000 2.364 13 Q HA -0.178 4.168 4.340 0.011 0.000 0.207 13 Q C 1.638 177.602 176.000 -0.060 0.000 0.970 13 Q CA 1.120 56.938 55.803 0.024 0.000 0.888 13 Q CB -0.337 28.414 28.738 0.021 0.000 0.951 13 Q HN 0.443 nan 8.270 nan 0.000 0.469 14 K N 0.182 120.504 120.400 -0.129 0.000 2.432 14 K HA -0.002 4.324 4.320 0.011 0.000 0.196 14 K C 0.128 176.402 176.600 -0.544 0.000 1.038 14 K CA 0.344 56.448 56.287 -0.305 0.000 0.986 14 K CB 0.195 32.484 32.500 -0.352 0.000 0.782 14 K HN 0.415 nan 8.250 nan 0.000 0.485 15 H N 1.892 120.731 119.070 -0.386 0.000 2.652 15 H HA 0.092 4.653 4.556 0.009 0.000 0.233 15 H C -0.085 175.089 175.328 -0.256 0.000 1.762 15 H CA -0.038 55.702 56.048 -0.513 0.000 1.285 15 H CB -0.244 28.802 29.762 -1.194 0.000 1.668 15 H HN 0.267 nan 8.280 nan 0.000 0.550 16 N N 1.200 119.816 118.700 -0.139 0.000 2.636 16 N HA -0.034 4.712 4.740 0.011 0.000 0.287 16 N C -0.795 174.673 175.510 -0.069 0.000 1.817 16 N CA -0.519 52.492 53.050 -0.066 0.000 0.842 16 N CB -0.164 38.295 38.487 -0.046 0.000 1.353 16 N HN 0.377 nan 8.380 nan 0.000 0.500 17 N N -1.174 117.479 118.700 -0.077 0.000 3.167 17 N HA 0.329 5.075 4.740 0.011 0.000 0.323 17 N C 0.739 176.226 175.510 -0.038 0.000 1.478 17 N CA -0.252 52.761 53.050 -0.062 0.000 0.753 17 N CB 0.240 38.676 38.487 -0.085 0.000 1.721 17 N HN -0.082 nan 8.380 nan 0.000 0.618 18 S N -1.632 114.050 115.700 -0.030 0.000 2.474 18 S HA -0.146 4.330 4.470 0.011 0.000 0.235 18 S C 1.355 175.951 174.600 -0.007 0.000 0.997 18 S CA 1.019 59.210 58.200 -0.015 0.000 0.949 18 S CB -0.353 62.839 63.200 -0.014 0.000 0.766 18 S HN 0.655 nan 8.310 nan 0.000 0.517 19 K N 0.654 121.045 120.400 -0.015 0.000 2.242 19 K HA 0.200 4.527 4.320 0.011 0.000 0.200 19 K C 0.275 176.890 176.600 0.024 0.000 1.050 19 K CA 0.589 56.877 56.287 0.001 0.000 0.981 19 K CB 0.260 32.750 32.500 -0.016 0.000 0.795 19 K HN 0.301 nan 8.250 nan 0.000 0.477 20 S N -0.314 115.390 115.700 0.007 0.000 2.546 20 S HA 0.342 4.819 4.470 0.011 0.000 0.272 20 S C -1.558 173.062 174.600 0.033 0.000 1.140 20 S CA -0.654 57.576 58.200 0.051 0.000 0.920 20 S CB 2.146 65.386 63.200 0.066 0.000 1.083 20 S HN 0.077 nan 8.310 nan 0.000 0.476 21 T N 5.056 119.688 114.554 0.131 0.000 2.930 21 T HA 0.498 4.855 4.350 0.011 0.000 0.313 21 T C -1.543 173.354 174.700 0.327 0.000 1.019 21 T CA -0.297 61.885 62.100 0.138 0.000 1.004 21 T CB 0.169 69.082 68.868 0.075 0.000 0.987 21 T HN 0.516 nan 8.240 nan 0.000 0.456 22 W N 4.029 125.329 121.300 0.001 0.000 2.706 22 W HA 0.817 5.480 4.660 0.006 0.000 0.346 22 W C -0.718 175.780 176.519 -0.036 0.000 1.071 22 W CA -1.517 55.796 57.345 -0.053 0.000 1.206 22 W CB 1.089 30.468 29.460 -0.135 0.000 1.413 22 W HN 0.526 nan 8.180 nan 0.000 0.542 23 L N 0.061 121.396 121.223 0.187 0.000 2.568 23 L HA 0.718 5.065 4.340 0.011 0.000 0.257 23 L C -1.259 175.654 176.870 0.072 0.000 1.024 23 L CA -1.435 53.456 54.840 0.084 0.000 0.854 23 L CB 1.167 43.220 42.059 -0.011 0.000 1.460 23 L HN 0.298 nan 8.230 nan 0.000 0.409 24 I N 1.727 122.312 120.570 0.026 0.000 2.412 24 I HA 0.640 4.817 4.170 0.011 0.000 0.296 24 I C -0.879 175.175 176.117 -0.105 0.000 0.987 24 I CA -0.540 60.780 61.300 0.033 0.000 1.180 24 I CB 1.737 39.761 38.000 0.039 0.000 1.340 24 I HN 0.422 nan 8.210 nan 0.000 0.455 25 L N 5.818 126.997 121.223 -0.075 0.000 2.482 25 L HA 0.417 4.763 4.340 0.011 0.000 0.269 25 L C -0.565 176.248 176.870 -0.095 0.000 0.967 25 L CA -0.803 53.855 54.840 -0.304 0.000 0.851 25 L CB 1.298 42.951 42.059 -0.676 0.000 1.242 25 L HN 0.658 nan 8.230 nan 0.000 0.404 26 H N 3.921 122.880 119.070 -0.185 0.000 2.604 26 H HA -0.227 4.337 4.556 0.013 0.000 0.321 26 H C -0.084 175.185 175.328 -0.098 0.000 1.132 26 H CA 1.023 56.947 56.048 -0.207 0.000 1.129 26 H CB -1.244 28.500 29.762 -0.030 0.000 1.526 26 H HN 0.786 nan 8.280 nan 0.000 0.415 27 Y N -3.326 117.056 120.300 0.137 0.000 4.851 27 Y HA -0.317 4.242 4.550 0.015 0.000 0.235 27 Y C 0.955 176.918 175.900 0.103 0.000 0.998 27 Y CA 1.536 59.709 58.100 0.121 0.000 1.980 27 Y CB -1.599 36.934 38.460 0.121 0.000 1.561 27 Y HN 0.360 nan 8.280 nan 0.000 0.585 28 K N 0.192 120.709 120.400 0.195 0.000 2.156 28 K HA 0.712 5.038 4.320 0.011 0.000 0.254 28 K C -0.310 176.300 176.600 0.016 0.000 0.950 28 K CA -0.903 55.411 56.287 0.046 0.000 0.849 28 K CB 2.295 34.756 32.500 -0.065 0.000 1.100 28 K HN -0.155 nan 8.250 nan 0.000 0.434 29 V N 3.517 123.322 119.914 -0.181 0.000 2.394 29 V HA 0.286 4.412 4.120 0.011 0.000 0.282 29 V C -1.053 174.783 176.094 -0.430 0.000 1.031 29 V CA -0.727 61.447 62.300 -0.210 0.000 0.881 29 V CB 0.261 31.871 31.823 -0.355 0.000 0.982 29 V HN 0.554 nan 8.190 nan 0.000 0.451 30 Y N 1.807 121.929 120.300 -0.296 0.000 2.393 30 Y HA 0.492 5.052 4.550 0.017 0.000 0.341 30 Y C 0.119 175.819 175.900 -0.334 0.000 0.988 30 Y CA -1.372 56.568 58.100 -0.267 0.000 1.078 30 Y CB 1.491 39.843 38.460 -0.180 0.000 1.203 30 Y HN 0.567 nan 8.280 nan 0.000 0.453 31 D N 3.682 123.965 120.400 -0.195 0.000 2.443 31 D HA 0.243 4.890 4.640 0.011 0.000 0.221 31 D C -0.128 176.161 176.300 -0.019 0.000 1.097 31 D CA -0.039 53.867 54.000 -0.156 0.000 0.865 31 D CB 0.721 41.389 40.800 -0.219 0.000 1.034 31 D HN 0.661 nan 8.370 nan 0.000 0.511 32 L N 2.929 124.144 121.223 -0.013 0.000 2.653 32 L HA 0.060 4.407 4.340 0.011 0.000 0.231 32 L C 1.980 178.828 176.870 -0.037 0.000 1.153 32 L CA -0.113 54.638 54.840 -0.148 0.000 0.933 32 L CB -0.059 41.934 42.059 -0.111 0.000 1.175 32 L HN 0.298 nan 8.230 nan 0.000 0.473 33 T N 0.544 115.133 114.554 0.059 0.000 2.620 33 T HA -0.280 4.076 4.350 0.011 0.000 0.267 33 T C 1.729 176.460 174.700 0.053 0.000 1.044 33 T CA 1.813 63.959 62.100 0.077 0.000 1.161 33 T CB -0.121 68.824 68.868 0.127 0.000 0.862 33 T HN 0.377 nan 8.240 nan 0.000 0.438 34 K N -0.345 120.097 120.400 0.069 0.000 2.426 34 K HA 0.223 4.549 4.320 0.011 0.000 0.193 34 K C 1.566 178.235 176.600 0.115 0.000 1.028 34 K CA 0.127 56.471 56.287 0.096 0.000 1.047 34 K CB -0.001 32.587 32.500 0.147 0.000 0.821 34 K HN 0.394 nan 8.250 nan 0.000 0.513 35 F N 0.991 120.833 119.950 -0.180 0.000 2.698 35 F HA 0.109 4.644 4.527 0.013 0.000 0.295 35 F C 1.386 177.122 175.800 -0.106 0.000 1.124 35 F CA 0.047 57.911 58.000 -0.226 0.000 1.426 35 F CB 0.245 38.827 39.000 -0.698 0.000 1.120 35 F HN -0.140 nan 8.300 nan 0.000 0.583 36 L N 0.443 121.573 121.223 -0.154 0.000 2.034 36 L HA -0.296 4.050 4.340 0.011 0.000 0.217 36 L C 1.955 178.713 176.870 -0.187 0.000 1.077 36 L CA 1.962 56.698 54.840 -0.174 0.000 0.769 36 L CB -0.796 41.222 42.059 -0.069 0.000 0.890 36 L HN 0.224 nan 8.230 nan 0.000 0.435 37 E N -0.726 119.395 120.200 -0.132 0.000 2.427 37 E HA -0.117 4.240 4.350 0.011 0.000 0.196 37 E C 1.787 178.307 176.600 -0.133 0.000 1.028 37 E CA 0.349 56.689 56.400 -0.099 0.000 0.864 37 E CB 0.162 29.836 29.700 -0.043 0.000 0.813 37 E HN 0.479 nan 8.360 nan 0.000 0.514 38 E N 0.134 120.195 120.200 -0.231 0.000 2.415 38 E HA -0.028 4.329 4.350 0.011 0.000 0.197 38 E C 0.441 176.832 176.600 -0.347 0.000 1.007 38 E CA 0.058 56.337 56.400 -0.202 0.000 0.890 38 E CB -0.052 29.631 29.700 -0.027 0.000 0.891 38 E HN 0.374 nan 8.360 nan 0.000 0.496 39 H N 2.918 121.476 119.070 -0.852 0.000 3.145 39 H HA -0.015 4.538 4.556 -0.004 0.000 0.288 39 H C -1.592 173.599 175.328 -0.228 0.000 0.969 39 H CA -1.228 54.396 56.048 -0.707 0.000 1.444 39 H CB 1.076 30.443 29.762 -0.658 0.000 1.500 39 H HN -0.176 nan 8.280 nan 0.000 0.552 40 P HA -0.097 nan 4.420 nan 0.000 0.219 40 P C 1.266 178.312 177.300 -0.422 0.000 1.146 40 P CA 1.433 64.374 63.100 -0.266 0.000 0.808 40 P CB 0.113 31.740 31.700 -0.122 0.000 0.779 41 G N -1.653 106.580 108.800 -0.945 0.000 2.920 41 G HA2 0.377 4.343 3.960 0.011 0.000 0.208 41 G HA3 0.377 4.343 3.960 0.011 0.000 0.208 41 G C 0.618 175.340 174.900 -0.296 0.000 1.159 41 G CA 0.337 45.055 45.100 -0.637 0.000 0.784 41 G HN 0.564 nan 8.290 nan 0.000 0.535 42 G N 0.321 108.975 108.800 -0.243 0.000 2.699 42 G HA2 -0.114 3.852 3.960 0.011 0.000 0.686 42 G HA3 -0.114 3.852 3.960 0.011 0.000 0.686 42 G C 0.450 175.417 174.900 0.111 0.000 1.301 42 G CA 0.126 45.203 45.100 -0.038 0.000 0.816 42 G HN 0.503 nan 8.290 nan 0.000 0.595 43 E N -0.540 119.681 120.200 0.034 0.000 2.340 43 E HA 0.112 4.468 4.350 0.011 0.000 0.194 43 E C 1.704 178.320 176.600 0.026 0.000 0.996 43 E CA 0.929 57.343 56.400 0.023 0.000 0.869 43 E CB 0.142 29.830 29.700 -0.020 0.000 0.835 43 E HN 0.694 nan 8.360 nan 0.000 0.493 44 E N 1.074 121.289 120.200 0.025 0.000 2.110 44 E HA -0.152 4.204 4.350 0.011 0.000 0.193 44 E C 2.153 178.772 176.600 0.032 0.000 0.988 44 E CA 1.215 57.626 56.400 0.019 0.000 0.804 44 E CB 0.019 29.726 29.700 0.012 0.000 0.745 44 E HN 0.150 nan 8.360 nan 0.000 0.458 45 V N 0.890 120.841 119.914 0.061 0.000 2.667 45 V HA -0.160 3.966 4.120 0.011 0.000 0.252 45 V C 1.727 177.855 176.094 0.057 0.000 1.065 45 V CA 1.236 63.581 62.300 0.075 0.000 1.083 45 V CB -0.090 31.810 31.823 0.130 0.000 0.692 45 V HN 0.227 nan 8.190 nan 0.000 0.468 46 L N -0.759 120.485 121.223 0.035 0.000 2.102 46 L HA 0.019 4.365 4.340 0.011 0.000 0.202 46 L C 2.772 179.636 176.870 -0.010 0.000 1.076 46 L CA 1.245 56.071 54.840 -0.023 0.000 0.761 46 L CB -0.657 41.350 42.059 -0.087 0.000 0.921 46 L HN 0.139 nan 8.230 nan 0.000 0.444 47 R N 0.398 120.897 120.500 -0.002 0.000 2.127 47 R HA -0.182 4.164 4.340 0.011 0.000 0.238 47 R C 2.081 178.383 176.300 0.002 0.000 1.134 47 R CA 1.334 57.434 56.100 -0.001 0.000 0.975 47 R CB -0.227 30.072 30.300 -0.002 0.000 0.865 47 R HN 0.440 nan 8.270 nan 0.000 0.447 48 E N 0.024 120.228 120.200 0.007 0.000 2.204 48 E HA -0.163 4.194 4.350 0.011 0.000 0.195 48 E C 1.727 178.331 176.600 0.007 0.000 0.990 48 E CA 0.760 57.164 56.400 0.007 0.000 0.821 48 E CB 0.209 29.916 29.700 0.012 0.000 0.750 48 E HN 0.291 nan 8.360 nan 0.000 0.477 49 Q N -0.512 119.291 119.800 0.006 0.000 2.384 49 Q HA 0.183 4.529 4.340 0.011 0.000 0.207 49 Q C 0.376 176.380 176.000 0.007 0.000 0.904 49 Q CA 0.080 55.884 55.803 0.003 0.000 0.933 49 Q CB 0.446 29.180 28.738 -0.006 0.000 1.077 49 Q HN 0.089 nan 8.270 nan 0.000 0.522 50 A N 0.548 123.375 122.820 0.011 0.000 2.587 50 A HA 0.298 4.624 4.320 0.011 0.000 0.235 50 A C 1.342 178.947 177.584 0.035 0.000 1.044 50 A CA 1.236 53.291 52.037 0.029 0.000 0.754 50 A CB -0.363 18.650 19.000 0.021 0.000 0.968 50 A HN 0.565 nan 8.150 nan 0.000 0.509 51 G N 0.970 109.811 108.800 0.069 0.000 2.179 51 G HA2 0.114 4.080 3.960 0.011 0.000 0.260 51 G HA3 0.114 4.080 3.960 0.011 0.000 0.260 51 G C 0.959 175.901 174.900 0.070 0.000 0.977 51 G CA 0.822 45.963 45.100 0.068 0.000 0.641 51 G HN 2.274 nan 8.290 nan 0.000 0.533 52 G N -1.214 107.619 108.800 0.055 0.000 3.086 52 G HA2 0.535 4.502 3.960 0.011 0.000 0.282 52 G HA3 0.535 4.502 3.960 0.011 0.000 0.282 52 G C -1.757 173.157 174.900 0.024 0.000 1.343 52 G CA 0.275 45.402 45.100 0.044 0.000 0.895 52 G HN 0.225 nan 8.290 nan 0.000 0.557 53 D N 0.373 120.776 120.400 0.005 0.000 2.313 53 D HA 0.496 5.142 4.640 0.011 0.000 0.239 53 D C 0.534 176.798 176.300 -0.060 0.000 1.142 53 D CA -0.132 53.845 54.000 -0.038 0.000 0.847 53 D CB 1.456 42.232 40.800 -0.040 0.000 1.082 53 D HN 0.424 nan 8.370 nan 0.000 0.480 54 A N 3.156 125.917 122.820 -0.098 0.000 2.574 54 A HA 0.143 4.469 4.320 0.011 0.000 0.283 54 A C 1.661 179.184 177.584 -0.102 0.000 1.270 54 A CA -0.255 51.734 52.037 -0.080 0.000 0.945 54 A CB 0.100 19.057 19.000 -0.072 0.000 1.127 54 A HN 0.548 nan 8.150 nan 0.000 0.522 55 T N 0.448 114.891 114.554 -0.185 0.000 2.684 55 T HA -0.198 4.159 4.350 0.011 0.000 0.267 55 T C 1.684 176.330 174.700 -0.090 0.000 1.036 55 T CA 2.078 64.018 62.100 -0.267 0.000 1.148 55 T CB -0.150 68.445 68.868 -0.455 0.000 0.863 55 T HN 0.685 nan 8.240 nan 0.000 0.436 56 E N 1.099 121.266 120.200 -0.056 0.000 2.051 56 E HA -0.137 4.219 4.350 0.011 0.000 0.192 56 E C 2.249 178.873 176.600 0.040 0.000 0.991 56 E CA 1.296 57.697 56.400 0.000 0.000 0.799 56 E CB -0.267 29.432 29.700 -0.002 0.000 0.748 56 E HN 0.503 nan 8.360 nan 0.000 0.449 57 N N 0.090 118.818 118.700 0.047 0.000 2.223 57 N HA -0.182 4.564 4.740 0.011 0.000 0.185 57 N C 1.530 177.121 175.510 0.134 0.000 1.016 57 N CA 0.859 53.952 53.050 0.072 0.000 0.863 57 N CB -0.280 38.245 38.487 0.064 0.000 0.983 57 N HN 0.221 nan 8.380 nan 0.000 0.429 58 Y N 1.593 121.896 120.300 0.005 0.000 2.163 58 Y HA -0.071 4.481 4.550 0.003 0.000 0.288 58 Y C 1.905 177.892 175.900 0.144 0.000 1.136 58 Y CA 1.361 59.493 58.100 0.054 0.000 1.147 58 Y CB 0.044 38.438 38.460 -0.109 0.000 0.987 58 Y HN -0.023 nan 8.280 nan 0.000 0.509 59 E N -0.071 120.195 120.200 0.111 0.000 2.208 59 E HA -0.171 4.185 4.350 0.011 0.000 0.193 59 E C 1.746 178.352 176.600 0.010 0.000 0.988 59 E CA 1.100 57.527 56.400 0.045 0.000 0.828 59 E CB -0.390 29.384 29.700 0.124 0.000 0.763 59 E HN 0.546 nan 8.360 nan 0.000 0.478 60 D N 0.586 121.001 120.400 0.025 0.000 2.149 60 D HA -0.132 4.514 4.640 0.011 0.000 0.198 60 D C 1.919 178.207 176.300 -0.021 0.000 0.990 60 D CA 1.327 55.332 54.000 0.008 0.000 0.839 60 D CB 0.220 41.032 40.800 0.020 0.000 0.948 60 D HN 0.158 nan 8.370 nan 0.000 0.460 61 V N -2.928 116.962 119.914 -0.039 0.000 3.129 61 V HA 0.298 4.424 4.120 0.011 0.000 0.259 61 V C 1.393 177.386 176.094 -0.169 0.000 1.116 61 V CA 0.602 62.837 62.300 -0.109 0.000 1.127 61 V CB -0.883 30.850 31.823 -0.151 0.000 0.742 61 V HN 0.262 nan 8.190 nan 0.000 0.474 62 G N 1.017 109.737 108.800 -0.133 0.000 2.392 62 G HA2 -0.261 3.705 3.960 0.011 0.000 0.290 62 G HA3 -0.261 3.705 3.960 0.011 0.000 0.290 62 G C -0.259 174.540 174.900 -0.168 0.000 1.032 62 G CA 0.484 45.513 45.100 -0.118 0.000 1.269 62 G HN 0.849 nan 8.290 nan 0.000 0.511 63 H N 0.592 119.504 119.070 -0.262 0.000 2.871 63 H HA 0.406 4.964 4.556 0.005 0.000 0.355 63 H C 1.595 176.872 175.328 -0.085 0.000 1.092 63 H CA 0.945 56.880 56.048 -0.188 0.000 1.420 63 H CB 0.727 30.309 29.762 -0.301 0.000 1.400 63 H HN 0.683 nan 8.280 nan 0.000 0.604 64 S N 0.928 116.664 115.700 0.061 0.000 2.608 64 S HA 0.014 4.490 4.470 0.011 0.000 0.261 64 S C 1.306 175.953 174.600 0.079 0.000 1.314 64 S CA -0.223 58.006 58.200 0.049 0.000 0.992 64 S CB 0.932 64.155 63.200 0.037 0.000 0.935 64 S HN 0.696 nan 8.310 nan 0.000 0.564 65 T N 1.128 115.715 114.554 0.055 0.000 2.720 65 T HA -0.122 4.234 4.350 0.011 0.000 0.268 65 T C 1.207 175.947 174.700 0.066 0.000 1.037 65 T CA 1.730 63.863 62.100 0.055 0.000 1.144 65 T CB -0.629 68.260 68.868 0.036 0.000 0.864 65 T HN 0.640 nan 8.240 nan 0.000 0.444 66 D N 1.201 121.640 120.400 0.066 0.000 2.144 66 D HA -0.024 4.622 4.640 0.011 0.000 0.199 66 D C 2.387 178.747 176.300 0.100 0.000 0.984 66 D CA 1.170 55.212 54.000 0.070 0.000 0.834 66 D CB -0.248 40.591 40.800 0.065 0.000 0.955 66 D HN 0.417 nan 8.370 nan 0.000 0.465 67 A N 1.243 124.148 122.820 0.142 0.000 1.902 67 A HA -0.171 4.156 4.320 0.011 0.000 0.217 67 A C 2.189 179.876 177.584 0.171 0.000 1.181 67 A CA 1.084 53.244 52.037 0.205 0.000 0.623 67 A CB -0.377 18.820 19.000 0.328 0.000 0.818 67 A HN 0.128 nan 8.150 nan 0.000 0.443 68 R N -0.555 120.040 120.500 0.158 0.000 2.115 68 R HA -0.048 4.298 4.340 0.011 0.000 0.226 68 R C 1.952 178.308 176.300 0.094 0.000 1.100 68 R CA 1.120 57.313 56.100 0.154 0.000 0.980 68 R CB -0.171 30.218 30.300 0.149 0.000 0.875 68 R HN 0.452 nan 8.270 nan 0.000 0.445 69 E N 0.862 121.100 120.200 0.065 0.000 2.072 69 E HA -0.165 4.192 4.350 0.011 0.000 0.191 69 E C 1.952 178.548 176.600 -0.006 0.000 0.985 69 E CA 0.831 57.246 56.400 0.025 0.000 0.801 69 E CB -0.138 29.573 29.700 0.018 0.000 0.750 69 E HN 0.150 nan 8.360 nan 0.000 0.452 70 L N 1.430 122.657 121.223 0.006 0.000 2.093 70 L HA -0.130 4.217 4.340 0.011 0.000 0.208 70 L C 2.323 179.129 176.870 -0.107 0.000 1.085 70 L CA 1.980 56.787 54.840 -0.055 0.000 0.755 70 L CB -0.739 41.329 42.059 0.015 0.000 0.904 70 L HN 0.067 nan 8.230 nan 0.000 0.435 71 S N -0.860 114.851 115.700 0.019 0.000 2.400 71 S HA -0.267 4.209 4.470 0.011 0.000 0.232 71 S C 1.952 176.642 174.600 0.150 0.000 1.025 71 S CA 1.355 59.630 58.200 0.125 0.000 0.993 71 S CB -0.712 62.539 63.200 0.085 0.000 0.808 71 S HN 0.581 nan 8.310 nan 0.000 0.478 72 K N 1.125 121.539 120.400 0.024 0.000 2.211 72 K HA -0.098 4.228 4.320 0.011 0.000 0.204 72 K C 2.453 178.935 176.600 -0.197 0.000 1.047 72 K CA 1.657 57.908 56.287 -0.059 0.000 0.935 72 K CB -0.736 31.725 32.500 -0.066 0.000 0.728 72 K HN 0.801 nan 8.250 nan 0.000 0.452 73 T N -1.472 112.869 114.554 -0.356 0.000 3.007 73 T HA -0.076 4.280 4.350 0.011 0.000 0.270 73 T C 1.255 175.612 174.700 -0.570 0.000 1.107 73 T CA 0.693 62.485 62.100 -0.514 0.000 1.118 73 T CB -0.188 68.268 68.868 -0.686 0.000 0.889 73 T HN 0.023 nan 8.240 nan 0.000 0.506 74 F N 0.879 120.755 119.950 -0.123 0.000 2.727 74 F HA 0.513 5.050 4.527 0.017 0.000 0.302 74 F C 0.752 176.389 175.800 -0.271 0.000 1.097 74 F CA -1.822 56.099 58.000 -0.132 0.000 1.330 74 F CB -0.310 38.654 39.000 -0.059 0.000 1.084 74 F HN 0.139 nan 8.300 nan 0.000 0.578 75 I N 2.534 122.924 120.570 -0.300 0.000 2.556 75 I HA 0.007 4.183 4.170 0.011 0.000 0.284 75 I C 1.355 177.246 176.117 -0.376 0.000 1.114 75 I CA 0.234 61.196 61.300 -0.563 0.000 1.418 75 I CB 0.821 38.487 38.000 -0.557 0.000 1.394 75 I HN 0.164 nan 8.210 nan 0.000 0.552 76 I N 2.160 122.477 120.570 -0.420 0.000 4.154 76 I HA 0.611 4.787 4.170 0.011 0.000 0.334 76 I C 0.642 176.645 176.117 -0.191 0.000 1.371 76 I CA -0.130 60.979 61.300 -0.319 0.000 1.110 76 I CB 0.502 38.223 38.000 -0.466 0.000 1.085 76 I HN 0.658 nan 8.210 nan 0.000 0.398 77 G N 0.845 109.508 108.800 -0.228 0.000 2.336 77 G HA2 0.318 4.285 3.960 0.011 0.000 0.286 77 G HA3 0.318 4.285 3.960 0.011 0.000 0.286 77 G C -1.930 172.884 174.900 -0.143 0.000 1.269 77 G CA -0.645 44.380 45.100 -0.125 0.000 0.873 77 G HN 0.199 nan 8.290 nan 0.000 0.494 78 E N -1.198 118.936 120.200 -0.109 0.000 2.392 78 E HA 0.551 4.907 4.350 0.011 0.000 0.269 78 E C -1.142 175.608 176.600 0.249 0.000 0.924 78 E CA -0.975 55.435 56.400 0.016 0.000 0.784 78 E CB 2.903 32.574 29.700 -0.048 0.000 1.292 78 E HN 0.444 nan 8.360 nan 0.000 0.447 79 L N 2.481 123.889 121.223 0.308 0.000 2.410 79 L HA 0.084 4.430 4.340 0.011 0.000 0.273 79 L C 0.060 177.161 176.870 0.384 0.000 1.152 79 L CA 0.040 55.093 54.840 0.354 0.000 0.855 79 L CB 0.257 42.525 42.059 0.348 0.000 1.129 79 L HN 0.524 nan 8.230 nan 0.000 0.463 80 H N 6.941 126.173 119.070 0.269 0.000 3.094 80 H HA 0.008 4.570 4.556 0.010 0.000 0.320 80 H C -1.825 173.485 175.328 -0.031 0.000 1.000 80 H CA -0.855 55.250 56.048 0.095 0.000 1.413 80 H CB 1.024 30.828 29.762 0.070 0.000 1.405 80 H HN 0.550 nan 8.280 nan 0.000 0.586 81 P HA -0.169 nan 4.420 nan 0.000 0.217 81 P C 0.916 178.242 177.300 0.043 0.000 1.151 81 P CA 1.487 64.488 63.100 -0.166 0.000 0.849 81 P CB 0.345 31.834 31.700 -0.351 0.000 0.787 82 D N -1.230 119.356 120.400 0.310 0.000 2.264 82 D HA -0.111 4.535 4.640 0.011 0.000 0.208 82 D C 1.101 177.452 176.300 0.084 0.000 0.966 82 D CA 1.070 55.163 54.000 0.155 0.000 0.864 82 D CB -0.580 40.265 40.800 0.075 0.000 0.933 82 D HN 0.184 nan 8.370 nan 0.000 0.499 83 D N -0.166 120.308 120.400 0.122 0.000 2.339 83 D HA 0.078 4.724 4.640 0.011 0.000 0.217 83 D C 0.719 177.083 176.300 0.108 0.000 1.050 83 D CA 0.036 54.097 54.000 0.101 0.000 0.856 83 D CB 0.590 41.468 40.800 0.129 0.000 0.922 83 D HN 0.184 nan 8.370 nan 0.000 0.518 84 R N 0.000 120.537 120.500 0.061 0.000 2.786 84 R HA 0.000 4.346 4.340 0.011 0.000 0.208 84 R CA 0.000 56.114 56.100 0.023 0.000 0.921 84 R CB 0.000 30.146 30.300 -0.257 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535