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 3lo3_1_Z DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.612 174.600 0.020 0.000 1.055 -1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 -1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 0 N N 0.504 119.217 118.700 0.022 0.000 2.518 0 N HA 0.692 5.433 4.740 0.002 0.000 0.284 0 N C -0.697 174.832 175.510 0.032 0.000 1.230 0 N CA -0.926 52.139 53.050 0.024 0.000 0.941 0 N CB 1.437 39.935 38.487 0.019 0.000 1.219 0 N HN 0.663 nan 8.380 nan 0.000 0.560 1 A N 0.674 123.515 122.820 0.035 0.000 2.774 1 A HA 0.337 4.658 4.320 0.002 0.000 0.326 1 A C -0.062 177.548 177.584 0.044 0.000 1.478 1 A CA -0.626 51.440 52.037 0.048 0.000 1.099 1 A CB -1.170 17.858 19.000 0.046 0.000 1.148 1 A HN 0.612 nan 8.150 nan 0.000 0.519 2 T N 2.148 116.726 114.554 0.040 0.000 2.908 2 T HA 0.390 4.741 4.350 0.002 0.000 0.301 2 T C 0.648 175.322 174.700 -0.044 0.000 1.019 2 T CA 0.831 62.896 62.100 -0.058 0.000 1.152 2 T CB 0.706 69.515 68.868 -0.099 0.000 0.966 2 T HN 0.879 nan 8.240 nan 0.000 0.540 3 A N 3.165 125.910 122.820 -0.124 0.000 2.311 3 A HA 0.808 5.129 4.320 0.002 0.000 0.334 3 A C -1.240 176.235 177.584 -0.182 0.000 1.139 3 A CA -0.807 51.235 52.037 0.010 0.000 0.830 3 A CB 0.910 19.962 19.000 0.087 0.000 1.234 3 A HN 0.826 nan 8.150 nan 0.000 0.483 4 Y N -0.496 119.895 120.300 0.151 0.000 2.492 4 Y HA 0.571 5.122 4.550 0.002 0.000 0.346 4 Y C -0.263 175.729 175.900 0.153 0.000 0.997 4 Y CA -0.504 57.676 58.100 0.134 0.000 1.025 4 Y CB 2.102 40.595 38.460 0.054 0.000 1.263 4 Y HN 0.497 nan 8.280 nan 0.000 0.454 5 I N 4.408 125.162 120.570 0.307 0.000 2.404 5 I HA 0.456 4.627 4.170 0.002 0.000 0.293 5 I C -0.743 175.439 176.117 0.109 0.000 0.992 5 I CA -0.649 60.789 61.300 0.230 0.000 1.149 5 I CB 1.535 39.735 38.000 0.334 0.000 1.315 5 I HN 0.436 nan 8.210 nan 0.000 0.446 6 I N 6.541 127.138 120.570 0.045 0.000 2.441 6 I HA 0.476 4.647 4.170 0.002 0.000 0.295 6 I C -0.614 175.412 176.117 -0.153 0.000 0.994 6 I CA -0.890 60.396 61.300 -0.023 0.000 1.144 6 I CB 2.229 40.239 38.000 0.017 0.000 1.314 6 I HN 0.264 nan 8.210 nan 0.000 0.445 7 V N 5.068 124.850 119.914 -0.220 0.000 2.638 7 V HA 0.846 4.967 4.120 0.002 0.000 0.306 7 V C -0.346 175.662 176.094 -0.143 0.000 1.052 7 V CA -0.124 61.950 62.300 -0.377 0.000 0.885 7 V CB 1.825 33.154 31.823 -0.823 0.000 0.999 7 V HN 0.822 nan 8.190 nan 0.000 0.424 8 G N 7.357 116.082 108.800 -0.125 0.000 2.368 8 G HA2 0.661 4.621 3.960 0.002 0.000 0.320 8 G HA3 0.661 4.621 3.960 0.002 0.000 0.320 8 G C -0.951 173.601 174.900 -0.580 0.000 1.158 8 G CA -0.503 44.555 45.100 -0.070 0.000 0.912 8 G HN 1.253 nan 8.290 nan 0.000 0.456 9 L N 0.270 121.286 121.223 -0.344 0.000 2.371 9 L HA 0.914 5.255 4.340 0.002 0.000 0.262 9 L C -1.080 175.754 176.870 -0.060 0.000 1.006 9 L CA -0.792 53.857 54.840 -0.318 0.000 0.818 9 L CB 1.422 43.425 42.059 -0.093 0.000 1.354 9 L HN 0.303 nan 8.230 nan 0.000 0.415 10 T N 2.618 117.201 114.554 0.048 0.000 2.881 10 T HA 0.596 4.947 4.350 0.002 0.000 0.291 10 T C -2.702 172.040 174.700 0.070 0.000 0.990 10 T CA -0.873 61.302 62.100 0.124 0.000 0.976 10 T CB 1.942 70.930 68.868 0.199 0.000 0.970 10 T HN 0.536 nan 8.240 nan 0.000 0.438 11 P HA 0.372 nan 4.420 nan 0.000 0.275 11 P C 0.342 177.664 177.300 0.037 0.000 1.227 11 P CA -0.430 62.697 63.100 0.045 0.000 0.781 11 P CB 1.348 33.078 31.700 0.049 0.000 0.906 12 K N 0.825 121.242 120.400 0.027 0.000 2.274 12 K HA 0.093 4.414 4.320 0.002 0.000 0.219 12 K C 0.247 176.859 176.600 0.019 0.000 1.058 12 K CA 0.413 56.712 56.287 0.020 0.000 0.920 12 K CB 0.239 32.746 32.500 0.011 0.000 1.124 12 K HN 0.504 nan 8.250 nan 0.000 0.464 13 D N 0.206 120.617 120.400 0.018 0.000 2.462 13 D HA 0.242 4.883 4.640 0.002 0.000 0.245 13 D C 0.263 176.579 176.300 0.028 0.000 1.122 13 D CA -0.113 53.898 54.000 0.019 0.000 0.864 13 D CB 1.874 42.682 40.800 0.012 0.000 1.098 13 D HN 0.199 nan 8.370 nan 0.000 0.541 14 A N 4.334 127.172 122.820 0.030 0.000 1.978 14 A HA -0.233 4.088 4.320 0.002 0.000 0.220 14 A C 1.805 179.414 177.584 0.041 0.000 1.170 14 A CA 1.694 53.753 52.037 0.038 0.000 0.636 14 A CB -0.335 18.685 19.000 0.033 0.000 0.810 14 A HN 0.776 nan 8.150 nan 0.000 0.448 15 E N -0.611 119.609 120.200 0.033 0.000 2.072 15 E HA -0.160 4.191 4.350 0.002 0.000 0.190 15 E C 1.688 178.313 176.600 0.041 0.000 0.982 15 E CA 0.891 57.311 56.400 0.033 0.000 0.803 15 E CB -0.272 29.441 29.700 0.023 0.000 0.755 15 E HN 0.236 nan 8.360 nan 0.000 0.453 16 K N 1.187 121.610 120.400 0.038 0.000 2.063 16 K HA -0.059 4.262 4.320 0.002 0.000 0.208 16 K C 2.208 178.859 176.600 0.085 0.000 1.048 16 K CA 0.769 57.083 56.287 0.045 0.000 0.928 16 K CB -0.558 31.956 32.500 0.022 0.000 0.713 16 K HN 0.245 nan 8.250 nan 0.000 0.442 17 L N 1.000 122.273 121.223 0.083 0.000 2.046 17 L HA -0.231 4.110 4.340 0.002 0.000 0.208 17 L C 2.810 179.776 176.870 0.160 0.000 1.077 17 L CA 1.449 56.368 54.840 0.132 0.000 0.747 17 L CB -0.281 41.837 42.059 0.098 0.000 0.896 17 L HN 0.373 nan 8.230 nan 0.000 0.432 18 Q N -0.446 119.414 119.800 0.100 0.000 2.046 18 Q HA -0.260 4.081 4.340 0.002 0.000 0.200 18 Q C 2.081 178.124 176.000 0.072 0.000 0.975 18 Q CA 1.593 57.442 55.803 0.077 0.000 0.836 18 Q CB -0.022 28.746 28.738 0.050 0.000 0.896 18 Q HN 0.558 nan 8.270 nan 0.000 0.428 19 Q N -0.524 119.320 119.800 0.073 0.000 2.014 19 Q HA -0.254 4.087 4.340 0.002 0.000 0.207 19 Q C 1.992 178.039 176.000 0.079 0.000 0.993 19 Q CA 2.059 57.899 55.803 0.062 0.000 0.850 19 Q CB -0.474 28.299 28.738 0.058 0.000 0.916 19 Q HN 0.487 nan 8.270 nan 0.000 0.417 20 Y N 0.753 121.058 120.300 0.008 0.000 2.114 20 Y HA -0.213 4.338 4.550 0.002 0.000 0.282 20 Y C 2.157 178.085 175.900 0.046 0.000 1.165 20 Y CA 1.912 60.019 58.100 0.012 0.000 1.148 20 Y CB -0.778 37.696 38.460 0.022 0.000 0.972 20 Y HN 0.098 nan 8.280 nan 0.000 0.504 21 G N -0.832 107.951 108.800 -0.028 0.000 2.559 21 G HA2 -0.058 3.902 3.960 0.002 0.000 0.216 21 G HA3 -0.058 3.902 3.960 0.002 0.000 0.216 21 G C 1.582 176.421 174.900 -0.101 0.000 1.126 21 G CA 0.616 45.652 45.100 -0.106 0.000 0.778 21 G HN 0.630 nan 8.290 nan 0.000 0.543 22 A N 0.275 123.052 122.820 -0.071 0.000 2.081 22 A HA 0.271 4.592 4.320 0.002 0.000 0.214 22 A C 2.294 179.844 177.584 -0.057 0.000 1.158 22 A CA 0.567 52.578 52.037 -0.042 0.000 0.724 22 A CB 0.023 19.015 19.000 -0.014 0.000 0.826 22 A HN 0.313 nan 8.150 nan 0.000 0.463 23 R N -0.606 119.833 120.500 -0.102 0.000 2.335 23 R HA 0.092 4.433 4.340 0.002 0.000 0.210 23 R C 1.658 177.917 176.300 -0.068 0.000 0.892 23 R CA 0.852 56.907 56.100 -0.076 0.000 1.048 23 R CB 0.159 30.417 30.300 -0.069 0.000 1.067 23 R HN 0.437 nan 8.270 nan 0.000 0.524 24 V N -1.606 118.225 119.914 -0.138 0.000 2.379 24 V HA -0.002 4.118 4.120 0.002 0.000 0.245 24 V C 2.365 178.534 176.094 0.126 0.000 1.044 24 V CA 1.568 63.877 62.300 0.016 0.000 1.036 24 V CB -0.957 30.828 31.823 -0.063 0.000 0.664 24 V HN 0.184 nan 8.190 nan 0.000 0.453 25 A N 2.009 124.852 122.820 0.039 0.000 1.927 25 A HA -0.261 4.060 4.320 0.002 0.000 0.220 25 A C 2.580 180.208 177.584 0.074 0.000 1.185 25 A CA 3.076 55.136 52.037 0.038 0.000 0.639 25 A CB -1.149 17.853 19.000 0.003 0.000 0.820 25 A HN 0.921 nan 8.150 nan 0.000 0.451 26 S N -0.552 115.197 115.700 0.082 0.000 2.423 26 S HA -0.153 4.317 4.470 0.002 0.000 0.231 26 S C 1.868 176.574 174.600 0.178 0.000 1.014 26 S CA 1.877 60.136 58.200 0.098 0.000 0.965 26 S CB -1.254 61.988 63.200 0.070 0.000 0.785 26 S HN 0.881 nan 8.310 nan 0.000 0.495 27 T N -0.094 114.622 114.554 0.270 0.000 3.043 27 T HA 0.247 4.598 4.350 0.002 0.000 0.263 27 T C 1.699 176.790 174.700 0.653 0.000 1.094 27 T CA 0.428 62.792 62.100 0.441 0.000 1.127 27 T CB -0.572 68.593 68.868 0.495 0.000 0.905 27 T HN 0.379 nan 8.240 nan 0.000 0.490 28 L N 0.850 122.324 121.223 0.419 0.000 2.131 28 L HA 0.256 4.597 4.340 0.002 0.000 0.206 28 L C 3.240 180.257 176.870 0.246 0.000 1.087 28 L CA 0.933 55.865 54.840 0.154 0.000 0.767 28 L CB -0.646 41.311 42.059 -0.170 0.000 0.917 28 L HN 0.339 nan 8.230 nan 0.000 0.441 29 A N -0.072 122.848 122.820 0.166 0.000 2.131 29 A HA -0.244 4.077 4.320 0.002 0.000 0.220 29 A C 2.335 179.970 177.584 0.085 0.000 1.158 29 A CA 1.644 53.738 52.037 0.095 0.000 0.665 29 A CB -0.469 18.564 19.000 0.055 0.000 0.795 29 A HN 0.358 nan 8.150 nan 0.000 0.460 30 K N -1.606 118.869 120.400 0.124 0.000 2.296 30 K HA -0.044 4.277 4.320 0.002 0.000 0.200 30 K C 0.248 176.636 176.600 -0.354 0.000 1.048 30 K CA 0.940 57.137 56.287 -0.151 0.000 0.966 30 K CB -0.068 32.269 32.500 -0.271 0.000 0.754 30 K HN 0.614 nan 8.250 nan 0.000 0.466 31 Y N -0.190 120.212 120.300 0.171 0.000 2.660 31 Y HA 0.268 4.819 4.550 0.002 0.000 0.254 31 Y C 0.259 176.290 175.900 0.218 0.000 1.176 31 Y CA -0.509 57.712 58.100 0.202 0.000 1.195 31 Y CB 0.859 39.478 38.460 0.266 0.000 1.190 31 Y HN -0.110 nan 8.280 nan 0.000 0.535 32 S N 0.549 116.365 115.700 0.193 0.000 3.477 32 S HA -0.211 4.260 4.470 0.002 0.000 0.357 32 S C 1.166 175.740 174.600 -0.043 0.000 1.083 32 S CA 0.416 58.657 58.200 0.068 0.000 1.042 32 S CB -1.360 61.867 63.200 0.045 0.000 0.911 32 S HN 0.804 nan 8.310 nan 0.000 0.490 33 G N 0.071 108.805 108.800 -0.111 0.000 2.684 33 G HA2 0.489 4.450 3.960 0.002 0.000 0.255 33 G HA3 0.489 4.450 3.960 0.002 0.000 0.255 33 G C -0.295 174.246 174.900 -0.598 0.000 1.219 33 G CA -0.181 44.376 45.100 -0.905 0.000 0.901 33 G HN 0.434 nan 8.290 nan 0.000 0.548 34 E N -1.235 118.543 120.200 -0.703 0.000 2.451 34 E HA 0.203 4.554 4.350 0.002 0.000 0.295 34 E C -1.155 175.238 176.600 -0.345 0.000 0.966 34 E CA -0.623 55.542 56.400 -0.392 0.000 0.808 34 E CB 2.312 31.845 29.700 -0.279 0.000 1.242 34 E HN 0.305 nan 8.360 nan 0.000 0.412 35 V N 4.895 124.673 119.914 -0.226 0.000 2.521 35 V HA -0.013 4.108 4.120 0.002 0.000 0.286 35 V C 0.785 176.811 176.094 -0.113 0.000 1.034 35 V CA 0.362 62.570 62.300 -0.153 0.000 1.045 35 V CB 0.975 32.744 31.823 -0.090 0.000 0.974 35 V HN 0.653 nan 8.190 nan 0.000 0.480 36 L N 6.983 128.155 121.223 -0.086 0.000 2.286 36 L HA 0.372 4.713 4.340 0.002 0.000 0.203 36 L C 0.458 177.310 176.870 -0.030 0.000 1.068 36 L CA 1.515 56.327 54.840 -0.047 0.000 0.811 36 L CB 0.651 42.710 42.059 0.001 0.000 0.989 36 L HN 0.503 nan 8.230 nan 0.000 0.467 37 V N -0.810 119.087 119.914 -0.028 0.000 3.147 37 V HA 0.526 4.647 4.120 0.002 0.000 0.306 37 V C -0.962 175.121 176.094 -0.019 0.000 1.209 37 V CA -1.037 61.249 62.300 -0.023 0.000 1.023 37 V CB 1.892 33.701 31.823 -0.024 0.000 1.059 37 V HN 0.235 nan 8.190 nan 0.000 0.435 38 K N 0.877 121.270 120.400 -0.012 0.000 2.562 38 K HA 0.813 5.134 4.320 0.002 0.000 0.267 38 K C -0.807 175.796 176.600 0.004 0.000 0.938 38 K CA 0.092 56.379 56.287 -0.000 0.000 0.840 38 K CB 2.327 34.832 32.500 0.008 0.000 1.390 38 K HN 1.835 nan 8.250 nan 0.000 0.428 39 G N 0.785 109.592 108.800 0.013 0.000 2.358 39 G HA2 0.194 4.155 3.960 0.002 0.000 0.301 39 G HA3 0.194 4.155 3.960 0.002 0.000 0.301 39 G C -1.547 173.368 174.900 0.024 0.000 1.539 39 G CA -0.545 44.563 45.100 0.014 0.000 0.893 39 G HN 0.548 nan 8.290 nan 0.000 0.636 40 S N -1.435 114.282 115.700 0.028 0.000 2.584 40 S HA 0.533 5.004 4.470 0.002 0.000 0.270 40 S C 0.321 174.936 174.600 0.026 0.000 1.346 40 S CA -0.296 57.929 58.200 0.042 0.000 1.018 40 S CB 1.103 64.327 63.200 0.040 0.000 0.899 40 S HN 1.119 nan 8.310 nan 0.000 0.542 41 V N 3.712 123.652 119.914 0.043 0.000 2.435 41 V HA 0.415 4.536 4.120 0.002 0.000 0.290 41 V C 0.053 176.146 176.094 -0.002 0.000 1.030 41 V CA -0.518 61.779 62.300 -0.005 0.000 0.881 41 V CB 1.606 33.425 31.823 -0.007 0.000 0.983 41 V HN 0.906 nan 8.190 nan 0.000 0.445 42 E N 3.320 123.500 120.200 -0.034 0.000 2.156 42 E HA 0.333 4.684 4.350 0.002 0.000 0.279 42 E C -0.955 175.621 176.600 -0.041 0.000 0.965 42 E CA -0.800 55.587 56.400 -0.021 0.000 0.789 42 E CB 1.541 31.231 29.700 -0.016 0.000 1.098 42 E HN 0.578 nan 8.360 nan 0.000 0.397 43 Q N 4.134 123.925 119.800 -0.015 0.000 2.361 43 Q HA 0.169 4.510 4.340 0.002 0.000 0.250 43 Q C 0.348 176.347 176.000 -0.001 0.000 1.023 43 Q CA 0.189 55.981 55.803 -0.019 0.000 0.915 43 Q CB 0.774 29.521 28.738 0.015 0.000 1.238 43 Q HN 0.692 nan 8.270 nan 0.000 0.451 44 L N 2.312 123.535 121.223 0.000 0.000 2.127 44 L HA 0.171 4.512 4.340 0.002 0.000 0.203 44 L C 0.425 177.361 176.870 0.110 0.000 1.080 44 L CA 0.414 55.276 54.840 0.036 0.000 0.768 44 L CB 0.038 42.109 42.059 0.021 0.000 0.924 44 L HN 0.651 nan 8.230 nan 0.000 0.444 45 H N -1.179 117.880 119.070 -0.020 0.000 3.085 45 H HA 0.514 5.070 4.556 0.000 0.000 0.356 45 H C -0.137 175.196 175.328 0.008 0.000 1.178 45 H CA -0.106 55.938 56.048 -0.006 0.000 1.214 45 H CB 1.340 31.096 29.762 -0.009 0.000 1.881 45 H HN 0.183 nan 8.280 nan 0.000 0.538 46 G N 2.915 111.257 108.800 -0.763 0.000 2.632 46 G HA2 -0.162 3.799 3.960 0.002 0.000 0.224 46 G HA3 -0.162 3.799 3.960 0.002 0.000 0.224 46 G C -1.137 173.658 174.900 -0.174 0.000 1.341 46 G CA -0.209 44.569 45.100 -0.536 0.000 0.880 46 G HN 0.697 nan 8.290 nan 0.000 0.566 47 K N -0.967 119.387 120.400 -0.077 0.000 2.156 47 K HA 0.713 5.033 4.320 0.002 0.000 0.250 47 K C -1.198 175.486 176.600 0.140 0.000 0.955 47 K CA -0.528 55.766 56.287 0.012 0.000 0.855 47 K CB 2.181 34.671 32.500 -0.017 0.000 1.101 47 K HN 0.709 nan 8.250 nan 0.000 0.434 48 F N 2.522 122.440 119.950 -0.053 0.000 3.055 48 F HA 0.051 4.579 4.527 0.001 0.000 0.358 48 F C 0.571 176.335 175.800 -0.061 0.000 1.262 48 F CA -0.534 57.445 58.000 -0.034 0.000 1.172 48 F CB 1.067 40.065 39.000 -0.003 0.000 1.503 48 F HN 0.630 nan 8.300 nan 0.000 0.621 49 E N 3.380 123.226 120.200 -0.591 0.000 2.482 49 E HA -0.018 4.333 4.350 0.002 0.000 0.196 49 E C -0.254 175.940 176.600 -0.676 0.000 1.047 49 E CA 0.820 56.887 56.400 -0.554 0.000 0.869 49 E CB -0.132 29.232 29.700 -0.560 0.000 0.836 49 E HN 0.552 nan 8.360 nan 0.000 0.520 50 H N 0.323 118.913 119.070 -0.801 0.000 2.669 50 H HA 0.389 4.946 4.556 0.002 0.000 0.318 50 H C 0.964 176.272 175.328 -0.033 0.000 1.429 50 H CA -0.634 55.138 56.048 -0.460 0.000 1.460 50 H CB 1.349 30.792 29.762 -0.531 0.000 1.784 50 H HN -0.108 nan 8.280 nan 0.000 0.750 51 K N -0.483 120.077 120.400 0.266 0.000 2.399 51 K HA 0.386 4.707 4.320 0.002 0.000 0.196 51 K C 0.152 176.902 176.600 0.250 0.000 1.117 51 K CA 0.133 56.559 56.287 0.233 0.000 0.965 51 K CB 1.383 33.963 32.500 0.134 0.000 0.983 51 K HN 0.530 nan 8.250 nan 0.000 0.531 52 A N 0.989 123.966 122.820 0.261 0.000 2.566 52 A HA 0.611 4.932 4.320 0.002 0.000 0.292 52 A C -1.318 176.378 177.584 0.187 0.000 1.112 52 A CA -0.668 51.474 52.037 0.175 0.000 0.707 52 A CB 1.649 20.709 19.000 0.101 0.000 1.302 52 A HN -0.050 nan 8.150 nan 0.000 0.409 53 Q N 0.035 119.890 119.800 0.091 0.000 2.377 53 Q HA 0.647 4.988 4.340 0.002 0.000 0.271 53 Q C -1.362 174.642 176.000 0.007 0.000 1.077 53 Q CA -0.769 55.064 55.803 0.051 0.000 0.820 53 Q CB 2.480 31.214 28.738 -0.007 0.000 1.347 53 Q HN 0.517 nan 8.270 nan 0.000 0.444 54 V N 2.512 122.413 119.914 -0.022 0.000 2.656 54 V HA 0.529 4.650 4.120 0.002 0.000 0.307 54 V C -0.343 175.726 176.094 -0.043 0.000 1.051 54 V CA -0.660 61.623 62.300 -0.029 0.000 0.893 54 V CB 2.019 33.830 31.823 -0.021 0.000 0.999 54 V HN 0.626 nan 8.190 nan 0.000 0.426 55 I N 5.379 125.934 120.570 -0.026 0.000 2.362 55 I HA 0.465 4.636 4.170 0.002 0.000 0.289 55 I C -1.046 175.064 176.117 -0.011 0.000 0.994 55 I CA -0.482 60.819 61.300 0.002 0.000 1.158 55 I CB 1.639 39.648 38.000 0.015 0.000 1.315 55 I HN 0.356 nan 8.210 nan 0.000 0.451 56 L N 6.427 127.643 121.223 -0.012 0.000 2.334 56 L HA 0.520 4.861 4.340 0.002 0.000 0.273 56 L C -0.110 176.620 176.870 -0.234 0.000 1.013 56 L CA -0.342 54.391 54.840 -0.178 0.000 0.816 56 L CB 1.537 43.456 42.059 -0.234 0.000 1.278 56 L HN 0.524 nan 8.230 nan 0.000 0.431 57 E N 1.810 121.677 120.200 -0.554 0.000 2.234 57 E HA 0.612 4.963 4.350 0.002 0.000 0.266 57 E C -1.791 174.299 176.600 -0.850 0.000 0.877 57 E CA -0.466 55.573 56.400 -0.603 0.000 0.758 57 E CB 1.200 30.664 29.700 -0.394 0.000 1.170 57 E HN 0.381 nan 8.360 nan 0.000 0.415 58 F N 3.283 123.031 119.950 -0.338 0.000 2.588 58 F HA 0.383 4.910 4.527 0.001 0.000 0.314 58 F C -1.734 173.959 175.800 -0.178 0.000 1.069 58 F CA -2.133 55.749 58.000 -0.197 0.000 0.931 58 F CB 1.764 40.699 39.000 -0.110 0.000 1.260 58 F HN 0.391 nan 8.300 nan 0.000 0.465 59 P HA -0.065 nan 4.420 nan 0.000 0.221 59 P C -0.291 177.038 177.300 0.048 0.000 1.145 59 P CA 1.220 64.344 63.100 0.040 0.000 0.795 59 P CB 0.181 31.917 31.700 0.060 0.000 0.775 60 S N -3.561 112.189 115.700 0.084 0.000 2.656 60 S HA 0.395 4.866 4.470 0.002 0.000 0.273 60 S C 0.731 175.371 174.600 0.066 0.000 1.168 60 S CA -0.967 57.271 58.200 0.064 0.000 0.817 60 S CB 1.651 64.889 63.200 0.063 0.000 1.146 60 S HN -0.201 nan 8.310 nan 0.000 0.475 61 R N 0.504 121.035 120.500 0.052 0.000 2.075 61 R HA -0.019 4.322 4.340 0.002 0.000 0.232 61 R C 1.613 177.944 176.300 0.050 0.000 1.126 61 R CA 1.823 57.952 56.100 0.048 0.000 0.963 61 R CB -0.483 29.835 30.300 0.031 0.000 0.858 61 R HN 0.860 nan 8.270 nan 0.000 0.435 62 E N 0.185 120.420 120.200 0.058 0.000 2.106 62 E HA -0.159 4.192 4.350 0.002 0.000 0.192 62 E C 1.633 178.314 176.600 0.135 0.000 0.984 62 E CA 1.237 57.696 56.400 0.098 0.000 0.806 62 E CB 0.003 29.751 29.700 0.080 0.000 0.750 62 E HN 0.351 nan 8.360 nan 0.000 0.458 63 D N 0.563 121.028 120.400 0.109 0.000 2.117 63 D HA -0.154 4.487 4.640 0.002 0.000 0.197 63 D C 1.944 178.143 176.300 -0.169 0.000 0.987 63 D CA 1.299 55.390 54.000 0.152 0.000 0.829 63 D CB -0.163 40.766 40.800 0.215 0.000 0.961 63 D HN 0.165 nan 8.370 nan 0.000 0.460 64 A N 0.214 122.776 122.820 -0.431 0.000 1.902 64 A HA -0.220 4.101 4.320 0.002 0.000 0.217 64 A C 2.173 179.556 177.584 -0.336 0.000 1.181 64 A CA 1.264 52.713 52.037 -0.979 0.000 0.623 64 A CB -0.973 17.740 19.000 -0.478 0.000 0.818 64 A HN 0.355 nan 8.150 nan 0.000 0.443 65 Y N 1.119 121.312 120.300 -0.179 0.000 2.263 65 Y HA -0.129 4.421 4.550 0.001 0.000 0.292 65 Y C 2.107 178.008 175.900 0.001 0.000 1.130 65 Y CA 1.737 59.817 58.100 -0.034 0.000 1.179 65 Y CB -0.087 38.396 38.460 0.039 0.000 0.998 65 Y HN 0.321 nan 8.280 nan 0.000 0.532 66 N N -0.269 118.479 118.700 0.081 0.000 2.188 66 N HA -0.214 4.527 4.740 0.002 0.000 0.184 66 N C 1.483 176.732 175.510 -0.435 0.000 1.018 66 N CA 1.509 54.564 53.050 0.008 0.000 0.858 66 N CB -1.115 37.552 38.487 0.301 0.000 0.989 66 N HN 0.626 nan 8.380 nan 0.000 0.426 67 W N 1.374 122.049 121.300 -1.042 0.000 2.354 67 W HA -0.214 4.446 4.660 0.001 0.000 0.315 67 W C 2.304 178.395 176.519 -0.714 0.000 1.206 67 W CA 1.239 57.798 57.345 -1.310 0.000 1.290 67 W CB -1.018 27.833 29.460 -1.015 0.000 1.152 67 W HN 0.093 nan 8.180 nan 0.000 0.489 68 Y N 0.277 120.027 120.300 -0.917 0.000 2.193 68 Y HA -0.289 4.262 4.550 0.002 0.000 0.285 68 Y C 2.027 177.327 175.900 -1.000 0.000 1.166 68 Y CA 2.692 60.023 58.100 -1.282 0.000 1.181 68 Y CB -0.777 37.142 38.460 -0.901 0.000 0.976 68 Y HN 0.116 nan 8.280 nan 0.000 0.520 69 H N -0.882 117.883 119.070 -0.509 0.000 2.529 69 H HA 0.190 4.747 4.556 0.001 0.000 0.277 69 H C 0.684 175.833 175.328 -0.298 0.000 1.004 69 H CA 0.107 55.924 56.048 -0.385 0.000 1.167 69 H CB 0.033 29.546 29.762 -0.416 0.000 1.445 69 H HN 0.133 nan 8.280 nan 0.000 0.554 70 S N -0.079 115.458 115.700 -0.271 0.000 2.580 70 S HA 0.021 4.491 4.470 0.002 0.000 0.274 70 S C 1.192 175.738 174.600 -0.091 0.000 1.329 70 S CA -0.671 57.463 58.200 -0.110 0.000 1.036 70 S CB 1.699 64.861 63.200 -0.064 0.000 0.919 70 S HN 0.406 nan 8.310 nan 0.000 0.515 71 E N 1.587 121.774 120.200 -0.022 0.000 2.085 71 E HA -0.211 4.140 4.350 0.002 0.000 0.194 71 E C 2.096 178.667 176.600 -0.049 0.000 0.994 71 E CA 1.655 58.033 56.400 -0.036 0.000 0.801 71 E CB -0.128 29.567 29.700 -0.008 0.000 0.743 71 E HN 0.870 nan 8.360 nan 0.000 0.453 72 E N 0.729 120.927 120.200 -0.002 0.000 2.048 72 E HA -0.280 4.071 4.350 0.002 0.000 0.202 72 E C 2.123 178.683 176.600 -0.066 0.000 1.021 72 E CA 1.495 57.898 56.400 0.004 0.000 0.825 72 E CB -0.974 28.782 29.700 0.092 0.000 0.756 72 E HN 0.415 nan 8.360 nan 0.000 0.454 73 Y N 2.198 122.355 120.300 -0.239 0.000 2.089 73 Y HA -0.186 4.365 4.550 0.001 0.000 0.282 73 Y C 2.648 178.314 175.900 -0.390 0.000 1.139 73 Y CA 2.095 59.957 58.100 -0.396 0.000 1.123 73 Y CB -0.276 37.651 38.460 -0.889 0.000 0.980 73 Y HN -0.074 nan 8.280 nan 0.000 0.493 74 Q N 0.147 119.760 119.800 -0.312 0.000 2.315 74 Q HA -0.263 4.077 4.340 0.002 0.000 0.213 74 Q C 2.210 178.027 176.000 -0.305 0.000 0.994 74 Q CA 1.511 57.123 55.803 -0.318 0.000 0.906 74 Q CB -0.789 27.833 28.738 -0.192 0.000 0.918 74 Q HN 0.647 nan 8.270 nan 0.000 0.427 75 A N -0.396 122.266 122.820 -0.264 0.000 2.206 75 A HA 0.036 4.357 4.320 0.002 0.000 0.211 75 A C 1.728 179.184 177.584 -0.213 0.000 1.158 75 A CA 0.308 52.230 52.037 -0.191 0.000 0.761 75 A CB -0.058 18.867 19.000 -0.124 0.000 0.801 75 A HN 0.302 nan 8.150 nan 0.000 0.473 76 L N -0.883 120.130 121.223 -0.349 0.000 2.693 76 L HA 0.264 4.605 4.340 0.002 0.000 0.235 76 L C 1.541 178.263 176.870 -0.247 0.000 1.127 76 L CA 0.054 54.740 54.840 -0.256 0.000 0.914 76 L CB -0.022 41.858 42.059 -0.298 0.000 1.193 76 L HN 0.341 nan 8.230 nan 0.000 0.502 77 I N -0.854 119.519 120.570 -0.329 0.000 2.480 77 I HA -0.144 4.027 4.170 0.002 0.000 0.251 77 I C 2.390 178.388 176.117 -0.198 0.000 1.124 77 I CA 0.626 61.741 61.300 -0.308 0.000 1.444 77 I CB 0.077 37.891 38.000 -0.310 0.000 1.098 77 I HN 0.162 nan 8.210 nan 0.000 0.428 78 S N 0.689 116.300 115.700 -0.147 0.000 2.359 78 S HA -0.185 4.286 4.470 0.002 0.000 0.224 78 S C 2.053 176.599 174.600 -0.090 0.000 1.035 78 S CA 2.161 60.300 58.200 -0.101 0.000 1.018 78 S CB -0.454 62.700 63.200 -0.077 0.000 0.876 78 S HN 0.456 nan 8.310 nan 0.000 0.448 79 T N 1.912 116.420 114.554 -0.077 0.000 2.674 79 T HA -0.110 4.241 4.350 0.002 0.000 0.265 79 T C 1.892 176.544 174.700 -0.081 0.000 1.039 79 T CA 1.224 63.300 62.100 -0.039 0.000 1.150 79 T CB -0.265 68.616 68.868 0.022 0.000 0.864 79 T HN 0.329 nan 8.240 nan 0.000 0.427 80 R N 1.005 121.389 120.500 -0.192 0.000 2.096 80 R HA -0.171 4.170 4.340 0.002 0.000 0.240 80 R C 1.753 177.891 176.300 -0.271 0.000 1.139 80 R CA 1.989 57.808 56.100 -0.467 0.000 0.952 80 R CB -0.367 29.425 30.300 -0.846 0.000 0.854 80 R HN 0.277 nan 8.270 nan 0.000 0.436 81 D N 0.326 120.615 120.400 -0.184 0.000 2.219 81 D HA -0.106 4.535 4.640 0.002 0.000 0.205 81 D C 1.829 178.088 176.300 -0.070 0.000 0.970 81 D CA 0.827 54.761 54.000 -0.110 0.000 0.851 81 D CB 0.035 40.782 40.800 -0.088 0.000 0.943 81 D HN 0.317 nan 8.370 nan 0.000 0.488 82 L N -0.103 121.081 121.223 -0.065 0.000 2.270 82 L HA 0.154 4.495 4.340 0.002 0.000 0.210 82 L C 1.616 178.471 176.870 -0.026 0.000 1.104 82 L CA 0.125 54.943 54.840 -0.036 0.000 0.804 82 L CB -0.207 41.836 42.059 -0.028 0.000 0.937 82 L HN -0.047 nan 8.230 nan 0.000 0.450 86 S N 0.845 116.562 115.700 0.027 0.000 2.705 86 S HA 0.848 5.319 4.470 0.002 0.000 0.280 86 S C -1.629 173.003 174.600 0.053 0.000 1.174 86 S CA -0.879 57.259 58.200 -0.103 0.000 0.823 86 S CB 2.596 65.866 63.200 0.116 0.000 1.162 86 S HN 0.437 nan 8.310 nan 0.000 0.487 87 Q N 0.092 119.922 119.800 0.049 0.000 2.289 87 Q HA 0.623 4.964 4.340 0.002 0.000 0.270 87 Q C -2.006 174.135 176.000 0.235 0.000 1.038 87 Q CA -0.700 55.216 55.803 0.189 0.000 0.812 87 Q CB 1.284 30.113 28.738 0.153 0.000 1.300 87 Q HN 0.642 nan 8.270 nan 0.000 0.427 88 F N 1.620 121.577 119.950 0.012 0.000 2.444 88 F HA 0.410 4.938 4.527 0.001 0.000 0.342 88 F C -0.217 175.571 175.800 -0.021 0.000 1.121 88 F CA -0.723 57.282 58.000 0.009 0.000 0.997 88 F CB 2.365 41.346 39.000 -0.032 0.000 1.130 88 F HN 0.516 nan 8.300 nan 0.000 0.454 89 Q N 3.274 123.149 119.800 0.125 0.000 2.340 89 Q HA 0.481 4.822 4.340 0.002 0.000 0.268 89 Q C -1.375 174.688 176.000 0.105 0.000 1.031 89 Q CA -0.794 55.066 55.803 0.094 0.000 0.804 89 Q CB 2.532 31.318 28.738 0.079 0.000 1.286 89 Q HN 0.495 nan 8.270 nan 0.000 0.448 90 L N 3.956 125.235 121.223 0.094 0.000 2.262 90 L HA 0.488 4.829 4.340 0.002 0.000 0.288 90 L C -1.434 175.505 176.870 0.115 0.000 1.035 90 L CA -0.242 54.668 54.840 0.116 0.000 0.820 90 L CB 0.566 42.688 42.059 0.106 0.000 1.204 90 L HN 0.564 nan 8.230 nan 0.000 0.424 91 I N 5.857 126.516 120.570 0.149 0.000 2.337 91 I HA 0.598 4.769 4.170 0.002 0.000 0.285 91 I C 0.664 176.887 176.117 0.177 0.000 1.041 91 I CA -0.171 61.215 61.300 0.143 0.000 1.199 91 I CB 0.195 38.278 38.000 0.137 0.000 1.370 91 I HN 0.710 nan 8.210 nan 0.000 0.470 92 G N 0.000 108.874 108.800 0.123 0.000 5.446 92 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 92 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 92 G CA 0.000 45.167 45.100 0.112 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925