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_A 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 0.000 174.611 174.600 0.018 0.000 1.055 -1 S CA 0.000 58.210 58.200 0.016 0.000 1.107 -1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 0 N N 0.438 119.150 118.700 0.020 0.000 2.457 0 N HA 0.646 5.386 4.740 -0.000 0.000 0.290 0 N C -0.664 174.864 175.510 0.030 0.000 1.232 0 N CA -0.766 52.297 53.050 0.022 0.000 0.852 0 N CB 1.759 40.256 38.487 0.017 0.000 1.313 0 N HN 0.591 nan 8.380 nan 0.000 0.522 1 A N 0.701 123.540 122.820 0.031 0.000 3.056 1 A HA 0.182 4.502 4.320 -0.000 0.000 0.274 1 A C 0.731 178.337 177.584 0.037 0.000 1.661 1 A CA -0.498 51.565 52.037 0.043 0.000 1.363 1 A CB -1.510 17.515 19.000 0.040 0.000 1.139 1 A HN 0.721 nan 8.150 nan 0.000 0.598 2 T N 0.959 115.529 114.554 0.027 0.000 2.934 2 T HA 0.421 4.771 4.350 -0.000 0.000 0.306 2 T C 0.341 174.985 174.700 -0.094 0.000 1.042 2 T CA 0.514 62.578 62.100 -0.060 0.000 1.145 2 T CB 0.233 69.044 68.868 -0.095 0.000 0.982 2 T HN 1.078 nan 8.240 nan 0.000 0.544 3 A N 3.989 126.695 122.820 -0.190 0.000 2.322 3 A HA 0.814 5.134 4.320 -0.000 0.000 0.327 3 A C -1.491 175.920 177.584 -0.289 0.000 1.134 3 A CA -0.883 51.105 52.037 -0.083 0.000 0.831 3 A CB 1.079 20.091 19.000 0.020 0.000 1.288 3 A HN 0.906 nan 8.150 nan 0.000 0.472 4 Y N -0.868 119.508 120.300 0.126 0.000 2.504 4 Y HA 0.575 5.125 4.550 -0.000 0.000 0.344 4 Y C -0.445 175.528 175.900 0.121 0.000 1.023 4 Y CA -0.408 57.776 58.100 0.140 0.000 1.020 4 Y CB 2.135 40.639 38.460 0.072 0.000 1.282 4 Y HN 0.497 nan 8.280 nan 0.000 0.454 5 I N 4.306 125.059 120.570 0.305 0.000 2.362 5 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 5 I C -0.806 175.389 176.117 0.131 0.000 0.994 5 I CA -0.454 60.972 61.300 0.211 0.000 1.158 5 I CB 1.215 39.379 38.000 0.273 0.000 1.315 5 I HN 0.458 nan 8.210 nan 0.000 0.451 6 I N 7.435 128.045 120.570 0.067 0.000 2.330 6 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 6 I C -0.219 175.834 176.117 -0.108 0.000 1.001 6 I CA -0.680 60.619 61.300 -0.001 0.000 1.193 6 I CB 1.655 39.667 38.000 0.020 0.000 1.345 6 I HN 0.283 nan 8.210 nan 0.000 0.461 7 V N 5.732 125.508 119.914 -0.229 0.000 2.547 7 V HA 0.882 5.001 4.120 -0.000 0.000 0.299 7 V C 0.023 176.024 176.094 -0.156 0.000 1.040 7 V CA -0.124 61.933 62.300 -0.405 0.000 0.913 7 V CB 1.622 32.859 31.823 -0.978 0.000 0.992 7 V HN 0.769 nan 8.190 nan 0.000 0.449 8 G N 6.887 115.609 108.800 -0.131 0.000 2.478 8 G HA2 0.666 4.626 3.960 -0.000 0.000 0.317 8 G HA3 0.666 4.626 3.960 -0.000 0.000 0.317 8 G C -0.951 173.608 174.900 -0.568 0.000 1.259 8 G CA -0.628 44.458 45.100 -0.022 0.000 0.933 8 G HN 1.352 nan 8.290 nan 0.000 0.478 9 L N -0.179 120.849 121.223 -0.324 0.000 2.376 9 L HA 0.930 5.270 4.340 -0.000 0.000 0.258 9 L C -1.142 175.717 176.870 -0.018 0.000 1.013 9 L CA -0.876 53.770 54.840 -0.323 0.000 0.822 9 L CB 1.801 43.806 42.059 -0.090 0.000 1.388 9 L HN 0.333 nan 8.230 nan 0.000 0.413 10 T N 1.609 116.212 114.554 0.082 0.000 2.965 10 T HA 0.501 4.850 4.350 -0.000 0.000 0.306 10 T C -2.684 172.065 174.700 0.082 0.000 0.991 10 T CA -0.892 61.292 62.100 0.141 0.000 1.001 10 T CB 1.719 70.706 68.868 0.199 0.000 0.984 10 T HN 0.495 nan 8.240 nan 0.000 0.446 11 P HA 0.280 nan 4.420 nan 0.000 0.268 11 P C 0.235 177.560 177.300 0.043 0.000 1.204 11 P CA -0.181 62.953 63.100 0.055 0.000 0.768 11 P CB 1.194 32.929 31.700 0.057 0.000 0.842 12 K N 0.976 121.396 120.400 0.033 0.000 2.494 12 K HA 0.117 4.437 4.320 -0.000 0.000 0.244 12 K C 0.179 176.792 176.600 0.022 0.000 1.137 12 K CA 0.064 56.365 56.287 0.023 0.000 0.872 12 K CB -0.002 32.506 32.500 0.014 0.000 1.456 12 K HN 0.374 nan 8.250 nan 0.000 0.435 13 D N 0.390 120.801 120.400 0.019 0.000 2.373 13 D HA 0.255 4.895 4.640 -0.000 0.000 0.227 13 D C 0.327 176.645 176.300 0.030 0.000 1.091 13 D CA -0.203 53.809 54.000 0.020 0.000 0.840 13 D CB 1.722 42.529 40.800 0.012 0.000 1.060 13 D HN 0.336 nan 8.370 nan 0.000 0.502 14 A N 4.156 126.995 122.820 0.032 0.000 1.978 14 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 14 A C 1.793 179.403 177.584 0.044 0.000 1.170 14 A CA 1.849 53.910 52.037 0.040 0.000 0.636 14 A CB -0.423 18.598 19.000 0.035 0.000 0.810 14 A HN 0.766 nan 8.150 nan 0.000 0.448 15 E N -0.893 119.328 120.200 0.036 0.000 2.122 15 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 15 E C 1.808 178.434 176.600 0.044 0.000 0.977 15 E CA 1.077 57.498 56.400 0.036 0.000 0.820 15 E CB -0.220 29.496 29.700 0.026 0.000 0.770 15 E HN 0.252 nan 8.360 nan 0.000 0.462 16 K N 0.577 120.999 120.400 0.038 0.000 2.097 16 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 16 K C 1.902 178.550 176.600 0.079 0.000 1.049 16 K CA 0.693 57.005 56.287 0.041 0.000 0.933 16 K CB -0.431 32.078 32.500 0.016 0.000 0.717 16 K HN 0.164 nan 8.250 nan 0.000 0.442 17 L N 1.117 122.390 121.223 0.084 0.000 2.056 17 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 17 L C 2.298 179.269 176.870 0.169 0.000 1.078 17 L CA 1.750 56.671 54.840 0.136 0.000 0.749 17 L CB -0.760 41.362 42.059 0.105 0.000 0.901 17 L HN 0.340 nan 8.230 nan 0.000 0.433 18 Q N -1.024 118.841 119.800 0.108 0.000 2.077 18 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 18 Q C 2.124 178.178 176.000 0.090 0.000 0.989 18 Q CA 2.257 58.111 55.803 0.086 0.000 0.853 18 Q CB -0.106 28.667 28.738 0.058 0.000 0.907 18 Q HN 0.663 nan 8.270 nan 0.000 0.418 19 Q N -0.818 119.040 119.800 0.097 0.000 2.020 19 Q HA -0.219 4.120 4.340 -0.000 0.000 0.202 19 Q C 1.955 178.032 176.000 0.127 0.000 0.982 19 Q CA 1.588 57.444 55.803 0.089 0.000 0.838 19 Q CB -0.426 28.355 28.738 0.073 0.000 0.899 19 Q HN 0.449 nan 8.270 nan 0.000 0.423 20 Y N 1.305 121.626 120.300 0.034 0.000 2.014 20 Y HA -0.275 4.275 4.550 -0.000 0.000 0.272 20 Y C 2.334 178.289 175.900 0.091 0.000 1.164 20 Y CA 1.963 60.095 58.100 0.053 0.000 1.114 20 Y CB -1.060 37.440 38.460 0.066 0.000 0.961 20 Y HN 0.106 nan 8.280 nan 0.000 0.489 21 G N -0.542 108.260 108.800 0.002 0.000 2.475 21 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 21 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 21 G C 1.680 176.526 174.900 -0.089 0.000 1.125 21 G CA 1.159 46.195 45.100 -0.107 0.000 0.755 21 G HN 0.699 nan 8.290 nan 0.000 0.565 22 A N -0.359 122.445 122.820 -0.026 0.000 2.208 22 A HA 0.245 4.565 4.320 -0.000 0.000 0.209 22 A C 2.359 179.936 177.584 -0.012 0.000 1.161 22 A CA 0.731 52.763 52.037 -0.009 0.000 0.782 22 A CB -0.040 18.968 19.000 0.014 0.000 0.816 22 A HN 0.357 nan 8.150 nan 0.000 0.477 23 R N -0.923 119.559 120.500 -0.031 0.000 2.257 23 R HA 0.049 4.389 4.340 -0.000 0.000 0.195 23 R C 1.875 178.190 176.300 0.025 0.000 0.921 23 R CA 1.099 57.201 56.100 0.002 0.000 1.069 23 R CB -0.295 30.017 30.300 0.020 0.000 1.115 23 R HN 0.413 nan 8.270 nan 0.000 0.571 24 V N 0.687 120.575 119.914 -0.042 0.000 2.282 24 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 24 V C 2.559 178.762 176.094 0.180 0.000 1.057 24 V CA 2.013 64.382 62.300 0.114 0.000 1.032 24 V CB -1.327 30.503 31.823 0.013 0.000 0.645 24 V HN 0.234 nan 8.190 nan 0.000 0.447 25 A N 1.831 124.688 122.820 0.062 0.000 1.884 25 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 25 A C 2.632 180.260 177.584 0.074 0.000 1.197 25 A CA 3.554 55.612 52.037 0.035 0.000 0.637 25 A CB -1.351 17.646 19.000 -0.006 0.000 0.827 25 A HN 0.955 nan 8.150 nan 0.000 0.450 26 S N -0.369 115.380 115.700 0.082 0.000 2.419 26 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 26 S C 1.900 176.598 174.600 0.162 0.000 1.019 26 S CA 2.229 60.483 58.200 0.090 0.000 0.982 26 S CB -1.504 61.740 63.200 0.072 0.000 0.789 26 S HN 0.973 nan 8.310 nan 0.000 0.490 27 T N 0.108 114.820 114.554 0.263 0.000 2.985 27 T HA 0.188 4.538 4.350 -0.000 0.000 0.266 27 T C 1.780 176.831 174.700 0.584 0.000 1.076 27 T CA 0.686 63.052 62.100 0.443 0.000 1.135 27 T CB -0.624 68.580 68.868 0.561 0.000 0.890 27 T HN 0.395 nan 8.240 nan 0.000 0.480 28 L N 1.049 122.468 121.223 0.327 0.000 1.988 28 L HA 0.056 4.395 4.340 -0.000 0.000 0.207 28 L C 3.404 180.314 176.870 0.067 0.000 1.071 28 L CA 1.337 56.191 54.840 0.023 0.000 0.744 28 L CB -1.013 40.913 42.059 -0.221 0.000 0.893 28 L HN 0.379 nan 8.230 nan 0.000 0.433 29 A N 0.071 122.912 122.820 0.034 0.000 1.971 29 A HA -0.269 4.051 4.320 -0.000 0.000 0.222 29 A C 2.223 179.812 177.584 0.008 0.000 1.182 29 A CA 1.858 53.895 52.037 -0.001 0.000 0.649 29 A CB -0.451 18.547 19.000 -0.003 0.000 0.818 29 A HN 0.272 nan 8.150 nan 0.000 0.458 30 K N -1.311 119.112 120.400 0.038 0.000 2.160 30 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 30 K C 0.719 177.114 176.600 -0.341 0.000 1.047 30 K CA 1.510 57.700 56.287 -0.162 0.000 0.930 30 K CB -0.502 31.887 32.500 -0.186 0.000 0.720 30 K HN 0.755 nan 8.250 nan 0.000 0.450 31 Y N 0.042 120.443 120.300 0.169 0.000 2.660 31 Y HA 0.163 4.712 4.550 -0.000 0.000 0.254 31 Y C 0.240 176.227 175.900 0.144 0.000 1.176 31 Y CA -0.410 57.819 58.100 0.216 0.000 1.195 31 Y CB 0.407 39.105 38.460 0.396 0.000 1.190 31 Y HN -0.095 nan 8.280 nan 0.000 0.535 32 S N 0.038 115.794 115.700 0.094 0.000 3.635 32 S HA -0.173 4.296 4.470 -0.000 0.000 0.328 32 S C 0.864 175.340 174.600 -0.207 0.000 1.135 32 S CA 0.342 58.526 58.200 -0.027 0.000 0.942 32 S CB -1.490 61.717 63.200 0.011 0.000 0.930 32 S HN 0.763 nan 8.310 nan 0.000 0.512 33 G N 0.431 109.011 108.800 -0.368 0.000 2.467 33 G HA2 0.499 4.459 3.960 -0.000 0.000 0.257 33 G HA3 0.499 4.459 3.960 -0.000 0.000 0.257 33 G C -0.440 174.051 174.900 -0.682 0.000 1.227 33 G CA -0.221 44.259 45.100 -1.032 0.000 0.835 33 G HN 0.447 nan 8.290 nan 0.000 0.556 34 E N 0.606 120.364 120.200 -0.737 0.000 2.331 34 E HA 0.370 4.719 4.350 -0.000 0.000 0.275 34 E C -1.246 175.131 176.600 -0.372 0.000 0.895 34 E CA -0.772 55.374 56.400 -0.422 0.000 0.753 34 E CB 2.436 31.959 29.700 -0.294 0.000 1.216 34 E HN 0.253 nan 8.360 nan 0.000 0.434 35 V N 6.122 125.891 119.914 -0.241 0.000 2.387 35 V HA 0.048 4.168 4.120 -0.000 0.000 0.260 35 V C 1.490 177.523 176.094 -0.101 0.000 1.054 35 V CA 0.127 62.331 62.300 -0.160 0.000 0.967 35 V CB 0.673 32.429 31.823 -0.111 0.000 1.036 35 V HN 0.853 nan 8.190 nan 0.000 0.481 36 L N 4.835 126.019 121.223 -0.066 0.000 2.056 36 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 36 L C 0.662 177.520 176.870 -0.020 0.000 1.078 36 L CA 1.658 56.488 54.840 -0.017 0.000 0.749 36 L CB 0.343 42.432 42.059 0.051 0.000 0.901 36 L HN 0.513 nan 8.230 nan 0.000 0.433 37 V N -0.713 119.187 119.914 -0.022 0.000 3.108 37 V HA 0.294 4.414 4.120 -0.000 0.000 0.287 37 V C -1.687 174.397 176.094 -0.017 0.000 1.436 37 V CA -0.878 61.410 62.300 -0.020 0.000 1.001 37 V CB 2.414 34.225 31.823 -0.020 0.000 1.141 37 V HN 0.128 nan 8.190 nan 0.000 0.443 38 K N 3.394 123.787 120.400 -0.011 0.000 2.422 38 K HA 0.914 5.233 4.320 -0.000 0.000 0.251 38 K C -0.427 176.175 176.600 0.003 0.000 0.933 38 K CA -0.298 55.989 56.287 -0.000 0.000 0.798 38 K CB 2.278 34.781 32.500 0.006 0.000 1.238 38 K HN 1.277 nan 8.250 nan 0.000 0.428 39 G N 0.438 109.245 108.800 0.012 0.000 2.361 39 G HA2 0.141 4.101 3.960 -0.000 0.000 0.299 39 G HA3 0.141 4.101 3.960 -0.000 0.000 0.299 39 G C -1.233 173.684 174.900 0.027 0.000 1.544 39 G CA -0.806 44.302 45.100 0.014 0.000 0.860 39 G HN 0.371 nan 8.290 nan 0.000 0.610 40 S N -1.258 114.462 115.700 0.033 0.000 2.585 40 S HA 0.496 4.966 4.470 -0.000 0.000 0.273 40 S C 0.402 175.021 174.600 0.031 0.000 1.339 40 S CA -0.333 57.897 58.200 0.049 0.000 1.028 40 S CB 1.455 64.683 63.200 0.047 0.000 0.906 40 S HN 0.718 nan 8.310 nan 0.000 0.528 41 V N 2.546 122.492 119.914 0.052 0.000 2.394 41 V HA 0.309 4.429 4.120 -0.000 0.000 0.282 41 V C 0.209 176.313 176.094 0.016 0.000 1.031 41 V CA -0.464 61.840 62.300 0.006 0.000 0.881 41 V CB 1.480 33.302 31.823 -0.001 0.000 0.982 41 V HN 0.832 nan 8.190 nan 0.000 0.451 42 E N 3.570 123.762 120.200 -0.013 0.000 2.174 42 E HA 0.350 4.700 4.350 -0.000 0.000 0.282 42 E C -0.704 175.885 176.600 -0.019 0.000 0.992 42 E CA -0.758 55.640 56.400 -0.003 0.000 0.803 42 E CB 1.337 31.034 29.700 -0.005 0.000 1.090 42 E HN 0.633 nan 8.360 nan 0.000 0.396 43 Q N 3.867 123.668 119.800 0.003 0.000 2.279 43 Q HA 0.176 4.516 4.340 -0.000 0.000 0.256 43 Q C 0.080 176.085 176.000 0.008 0.000 0.937 43 Q CA 0.250 56.053 55.803 0.000 0.000 0.933 43 Q CB 1.212 29.969 28.738 0.031 0.000 1.189 43 Q HN 0.761 nan 8.270 nan 0.000 0.417 44 L N 2.235 123.465 121.223 0.012 0.000 2.221 44 L HA 0.235 4.575 4.340 -0.000 0.000 0.202 44 L C 0.679 177.614 176.870 0.108 0.000 1.074 44 L CA 0.221 55.086 54.840 0.041 0.000 0.795 44 L CB 0.244 42.319 42.059 0.027 0.000 0.960 44 L HN 0.659 nan 8.230 nan 0.000 0.458 45 H N -0.986 118.078 119.070 -0.011 0.000 3.046 45 H HA 0.376 4.932 4.556 -0.000 0.000 0.363 45 H C -0.129 175.206 175.328 0.012 0.000 1.203 45 H CA 0.207 56.255 56.048 -0.001 0.000 1.169 45 H CB 1.876 31.635 29.762 -0.005 0.000 1.851 45 H HN 0.191 nan 8.280 nan 0.000 0.546 46 G N 3.005 111.371 108.800 -0.723 0.000 2.641 46 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.254 46 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.254 46 G C -0.910 173.903 174.900 -0.144 0.000 1.315 46 G CA 0.192 45.005 45.100 -0.478 0.000 0.907 46 G HN 0.731 nan 8.290 nan 0.000 0.572 47 K N -1.218 119.153 120.400 -0.048 0.000 2.385 47 K HA 0.718 5.038 4.320 -0.000 0.000 0.248 47 K C -1.412 175.272 176.600 0.141 0.000 0.955 47 K CA -0.707 55.598 56.287 0.029 0.000 0.816 47 K CB 1.908 34.402 32.500 -0.010 0.000 1.250 47 K HN 0.682 nan 8.250 nan 0.000 0.434 48 F N 1.862 121.789 119.950 -0.038 0.000 2.588 48 F HA 0.206 4.733 4.527 -0.000 0.000 0.318 48 F C 0.025 175.788 175.800 -0.062 0.000 1.155 48 F CA -0.451 57.535 58.000 -0.024 0.000 0.967 48 F CB 1.643 40.648 39.000 0.009 0.000 1.236 48 F HN 0.619 nan 8.300 nan 0.000 0.455 49 E N 2.610 122.417 120.200 -0.654 0.000 2.285 49 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 49 E C 0.107 176.245 176.600 -0.770 0.000 0.997 49 E CA 0.825 56.839 56.400 -0.643 0.000 0.845 49 E CB -0.075 29.210 29.700 -0.691 0.000 0.782 49 E HN 0.434 nan 8.360 nan 0.000 0.491 50 H N 0.032 118.523 119.070 -0.965 0.000 2.530 50 H HA 0.305 4.861 4.556 -0.000 0.000 0.342 50 H C 0.984 176.288 175.328 -0.039 0.000 1.312 50 H CA -0.291 55.452 56.048 -0.509 0.000 1.376 50 H CB 0.994 30.453 29.762 -0.505 0.000 1.692 50 H HN -0.121 nan 8.280 nan 0.000 0.622 51 K N -0.218 120.330 120.400 0.246 0.000 2.276 51 K HA 0.330 4.649 4.320 -0.000 0.000 0.198 51 K C 0.415 177.172 176.600 0.261 0.000 1.052 51 K CA 0.258 56.676 56.287 0.218 0.000 0.984 51 K CB 0.939 33.519 32.500 0.133 0.000 0.836 51 K HN 0.529 nan 8.250 nan 0.000 0.490 52 A N 0.961 123.955 122.820 0.291 0.000 2.594 52 A HA 0.590 4.910 4.320 -0.000 0.000 0.291 52 A C -1.359 176.347 177.584 0.204 0.000 1.105 52 A CA -0.712 51.441 52.037 0.194 0.000 0.694 52 A CB 1.655 20.723 19.000 0.114 0.000 1.291 52 A HN -0.021 nan 8.150 nan 0.000 0.410 53 Q N -0.131 119.728 119.800 0.098 0.000 2.423 53 Q HA 0.687 5.027 4.340 -0.000 0.000 0.278 53 Q C -1.517 174.487 176.000 0.007 0.000 1.097 53 Q CA -0.813 55.021 55.803 0.051 0.000 0.809 53 Q CB 2.590 31.319 28.738 -0.016 0.000 1.391 53 Q HN 0.554 nan 8.270 nan 0.000 0.428 54 V N 2.124 122.025 119.914 -0.022 0.000 2.760 54 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 54 V C -0.710 175.364 176.094 -0.034 0.000 1.077 54 V CA -0.621 61.664 62.300 -0.025 0.000 0.910 54 V CB 2.306 34.118 31.823 -0.018 0.000 1.008 54 V HN 0.635 nan 8.190 nan 0.000 0.424 55 I N 4.896 125.457 120.570 -0.014 0.000 2.406 55 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 55 I C -0.834 175.301 176.117 0.029 0.000 0.999 55 I CA -0.445 60.870 61.300 0.025 0.000 1.124 55 I CB 1.796 39.818 38.000 0.037 0.000 1.289 55 I HN 0.343 nan 8.210 nan 0.000 0.441 56 L N 6.101 127.360 121.223 0.061 0.000 2.325 56 L HA 0.528 4.868 4.340 -0.000 0.000 0.278 56 L C -0.160 176.709 176.870 -0.001 0.000 1.023 56 L CA -0.469 54.343 54.840 -0.047 0.000 0.811 56 L CB 1.739 43.767 42.059 -0.050 0.000 1.249 56 L HN 0.574 nan 8.230 nan 0.000 0.431 57 E N 2.733 122.754 120.200 -0.298 0.000 2.199 57 E HA 0.523 4.873 4.350 -0.000 0.000 0.265 57 E C -1.723 174.545 176.600 -0.552 0.000 0.882 57 E CA -0.472 55.697 56.400 -0.386 0.000 0.759 57 E CB 1.246 30.779 29.700 -0.278 0.000 1.148 57 E HN 0.348 nan 8.360 nan 0.000 0.412 58 F N 3.494 123.231 119.950 -0.353 0.000 2.579 58 F HA 0.394 4.920 4.527 -0.000 0.000 0.324 58 F C -1.626 174.061 175.800 -0.189 0.000 1.058 58 F CA -2.251 55.623 58.000 -0.211 0.000 0.944 58 F CB 1.846 40.768 39.000 -0.130 0.000 1.245 58 F HN 0.406 nan 8.300 nan 0.000 0.477 59 P HA -0.015 nan 4.420 nan 0.000 0.230 59 P C -0.384 176.943 177.300 0.045 0.000 1.158 59 P CA 0.894 64.013 63.100 0.031 0.000 0.769 59 P CB 0.184 31.912 31.700 0.047 0.000 0.807 60 S N -2.969 112.779 115.700 0.080 0.000 2.636 60 S HA 0.335 4.805 4.470 -0.000 0.000 0.268 60 S C 0.671 175.297 174.600 0.044 0.000 1.159 60 S CA -0.944 57.288 58.200 0.053 0.000 0.815 60 S CB 1.264 64.498 63.200 0.056 0.000 1.130 60 S HN -0.107 nan 8.310 nan 0.000 0.471 61 R N 0.529 121.046 120.500 0.028 0.000 2.148 61 R HA 0.037 4.377 4.340 -0.000 0.000 0.223 61 R C 1.527 177.840 176.300 0.021 0.000 1.088 61 R CA 1.584 57.693 56.100 0.014 0.000 0.985 61 R CB -0.442 29.868 30.300 0.017 0.000 0.880 61 R HN 0.829 nan 8.270 nan 0.000 0.451 62 E N 0.575 120.796 120.200 0.034 0.000 2.058 62 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 62 E C 1.504 178.166 176.600 0.104 0.000 0.997 62 E CA 1.690 58.126 56.400 0.061 0.000 0.801 62 E CB -0.037 29.704 29.700 0.068 0.000 0.746 62 E HN 0.433 nan 8.360 nan 0.000 0.450 63 D N 0.087 120.554 120.400 0.110 0.000 2.183 63 D HA -0.071 4.569 4.640 -0.000 0.000 0.203 63 D C 1.913 178.162 176.300 -0.085 0.000 0.969 63 D CA 0.985 55.099 54.000 0.189 0.000 0.842 63 D CB -0.028 40.968 40.800 0.327 0.000 0.957 63 D HN 0.139 nan 8.370 nan 0.000 0.484 64 A N 0.459 123.049 122.820 -0.385 0.000 1.902 64 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 64 A C 2.123 179.482 177.584 -0.376 0.000 1.181 64 A CA 1.078 52.474 52.037 -1.068 0.000 0.623 64 A CB -0.929 17.593 19.000 -0.796 0.000 0.818 64 A HN 0.317 nan 8.150 nan 0.000 0.443 65 Y N 0.933 121.114 120.300 -0.199 0.000 2.220 65 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 65 Y C 2.207 178.124 175.900 0.027 0.000 1.129 65 Y CA 1.829 59.924 58.100 -0.009 0.000 1.161 65 Y CB -0.119 38.367 38.460 0.044 0.000 0.997 65 Y HN 0.316 nan 8.280 nan 0.000 0.522 66 N N -0.119 118.655 118.700 0.123 0.000 2.120 66 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 66 N C 1.389 176.568 175.510 -0.550 0.000 1.024 66 N CA 1.560 54.567 53.050 -0.072 0.000 0.852 66 N CB -1.030 37.491 38.487 0.057 0.000 1.003 66 N HN 0.648 nan 8.380 nan 0.000 0.424 67 W N 0.984 121.734 121.300 -0.917 0.000 2.332 67 W HA -0.239 4.421 4.660 -0.000 0.000 0.321 67 W C 2.272 178.521 176.519 -0.449 0.000 1.219 67 W CA 1.360 58.179 57.345 -0.878 0.000 1.277 67 W CB -1.075 28.164 29.460 -0.369 0.000 1.161 67 W HN 0.137 nan 8.180 nan 0.000 0.476 68 Y N 0.212 120.068 120.300 -0.740 0.000 2.256 68 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 68 Y C 2.043 177.467 175.900 -0.795 0.000 1.155 68 Y CA 2.654 60.124 58.100 -1.051 0.000 1.203 68 Y CB -0.713 37.264 38.460 -0.805 0.000 0.980 68 Y HN 0.115 nan 8.280 nan 0.000 0.530 69 H N -1.084 117.757 119.070 -0.382 0.000 2.551 69 H HA 0.181 4.736 4.556 -0.000 0.000 0.271 69 H C 1.064 176.251 175.328 -0.235 0.000 0.984 69 H CA 0.234 56.099 56.048 -0.305 0.000 1.164 69 H CB -0.017 29.557 29.762 -0.314 0.000 1.437 69 H HN 0.139 nan 8.280 nan 0.000 0.550 70 S N 0.165 115.739 115.700 -0.210 0.000 2.566 70 S HA -0.087 4.383 4.470 -0.000 0.000 0.280 70 S C 1.434 176.007 174.600 -0.046 0.000 1.343 70 S CA -0.357 57.803 58.200 -0.067 0.000 1.036 70 S CB 1.303 64.494 63.200 -0.016 0.000 0.866 70 S HN 0.486 nan 8.310 nan 0.000 0.526 71 E N 1.078 121.295 120.200 0.028 0.000 2.077 71 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 71 E C 1.924 178.508 176.600 -0.026 0.000 0.989 71 E CA 1.523 57.921 56.400 -0.004 0.000 0.800 71 E CB -0.051 29.664 29.700 0.025 0.000 0.746 71 E HN 0.883 nan 8.360 nan 0.000 0.452 72 E N -0.253 119.964 120.200 0.028 0.000 2.285 72 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 72 E C 1.693 178.290 176.600 -0.004 0.000 0.997 72 E CA 0.618 57.036 56.400 0.030 0.000 0.845 72 E CB -0.393 29.364 29.700 0.096 0.000 0.782 72 E HN 0.401 nan 8.360 nan 0.000 0.491 73 Y N 1.982 122.161 120.300 -0.203 0.000 2.397 73 Y HA 0.024 4.574 4.550 -0.000 0.000 0.292 73 Y C 2.250 177.923 175.900 -0.379 0.000 1.115 73 Y CA 1.012 58.899 58.100 -0.355 0.000 1.208 73 Y CB 0.193 38.153 38.460 -0.834 0.000 1.046 73 Y HN -0.160 nan 8.280 nan 0.000 0.552 74 Q N 0.158 119.700 119.800 -0.430 0.000 2.170 74 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 74 Q C 2.384 178.161 176.000 -0.372 0.000 0.976 74 Q CA 1.287 56.817 55.803 -0.454 0.000 0.858 74 Q CB -0.493 28.081 28.738 -0.273 0.000 0.907 74 Q HN 0.608 nan 8.270 nan 0.000 0.433 75 A N 0.132 122.791 122.820 -0.267 0.000 2.014 75 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 75 A C 1.877 179.337 177.584 -0.207 0.000 1.163 75 A CA 0.742 52.667 52.037 -0.187 0.000 0.652 75 A CB -0.206 18.727 19.000 -0.110 0.000 0.808 75 A HN 0.245 nan 8.150 nan 0.000 0.449 76 L N -0.174 120.874 121.223 -0.293 0.000 2.552 76 L HA 0.059 4.398 4.340 -0.000 0.000 0.227 76 L C 2.019 178.720 176.870 -0.282 0.000 1.146 76 L CA 0.714 55.428 54.840 -0.210 0.000 0.858 76 L CB -0.499 41.465 42.059 -0.159 0.000 0.969 76 L HN 0.384 nan 8.230 nan 0.000 0.451 77 I N -0.935 119.375 120.570 -0.434 0.000 2.133 77 I HA -0.311 3.859 4.170 -0.000 0.000 0.238 77 I C 2.585 178.535 176.117 -0.278 0.000 1.074 77 I CA 1.401 62.441 61.300 -0.433 0.000 1.342 77 I CB -0.529 37.196 38.000 -0.458 0.000 1.053 77 I HN 0.379 nan 8.210 nan 0.000 0.404 78 S N -0.012 115.565 115.700 -0.205 0.000 2.381 78 S HA -0.345 4.125 4.470 -0.000 0.000 0.230 78 S C 2.093 176.619 174.600 -0.123 0.000 1.052 78 S CA 2.381 60.497 58.200 -0.140 0.000 1.068 78 S CB -1.389 61.747 63.200 -0.106 0.000 0.918 78 S HN 0.590 nan 8.310 nan 0.000 0.448 79 T N 1.183 115.670 114.554 -0.112 0.000 2.904 79 T HA -0.029 4.320 4.350 -0.000 0.000 0.267 79 T C 1.969 176.594 174.700 -0.125 0.000 1.059 79 T CA 1.137 63.194 62.100 -0.072 0.000 1.137 79 T CB -0.475 68.386 68.868 -0.012 0.000 0.879 79 T HN 0.519 nan 8.240 nan 0.000 0.467 80 R N 0.415 120.759 120.500 -0.261 0.000 2.083 80 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 80 R C 1.769 177.881 176.300 -0.313 0.000 1.137 80 R CA 2.239 58.010 56.100 -0.547 0.000 0.951 80 R CB -0.533 29.218 30.300 -0.914 0.000 0.851 80 R HN 0.371 nan 8.270 nan 0.000 0.434 81 D N 0.426 120.693 120.400 -0.221 0.000 2.264 81 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 81 D C 1.867 178.116 176.300 -0.084 0.000 0.966 81 D CA 0.755 54.676 54.000 -0.132 0.000 0.864 81 D CB 0.043 40.776 40.800 -0.112 0.000 0.933 81 D HN 0.326 nan 8.370 nan 0.000 0.499 82 L N -0.009 121.164 121.223 -0.082 0.000 2.162 82 L HA 0.128 4.467 4.340 -0.000 0.000 0.205 82 L C 1.680 178.531 176.870 -0.032 0.000 1.086 82 L CA 0.314 55.126 54.840 -0.046 0.000 0.778 82 L CB -0.445 41.591 42.059 -0.038 0.000 0.928 82 L HN -0.032 nan 8.230 nan 0.000 0.446 86 S N 0.627 116.352 115.700 0.041 0.000 2.625 86 S HA 0.781 5.251 4.470 -0.000 0.000 0.271 86 S C -1.667 172.970 174.600 0.061 0.000 1.161 86 S CA -0.916 57.226 58.200 -0.097 0.000 0.820 86 S CB 2.605 65.876 63.200 0.120 0.000 1.137 86 S HN 0.444 nan 8.310 nan 0.000 0.470 87 Q N 0.321 120.130 119.800 0.016 0.000 2.305 87 Q HA 0.668 5.008 4.340 -0.000 0.000 0.271 87 Q C -1.968 174.149 176.000 0.195 0.000 1.046 87 Q CA -0.778 55.127 55.803 0.169 0.000 0.798 87 Q CB 1.465 30.292 28.738 0.148 0.000 1.286 87 Q HN 0.641 nan 8.270 nan 0.000 0.435 88 F N 1.940 121.895 119.950 0.008 0.000 2.427 88 F HA 0.359 4.886 4.527 -0.000 0.000 0.348 88 F C -0.306 175.473 175.800 -0.036 0.000 1.125 88 F CA -0.758 57.239 58.000 -0.004 0.000 0.989 88 F CB 2.217 41.172 39.000 -0.075 0.000 1.165 88 F HN 0.513 nan 8.300 nan 0.000 0.442 89 Q N 3.099 122.966 119.800 0.112 0.000 2.274 89 Q HA 0.535 4.875 4.340 -0.000 0.000 0.260 89 Q C -1.247 174.804 176.000 0.085 0.000 0.974 89 Q CA -0.786 55.068 55.803 0.085 0.000 0.876 89 Q CB 2.355 31.139 28.738 0.077 0.000 1.297 89 Q HN 0.497 nan 8.270 nan 0.000 0.446 90 L N 3.679 124.947 121.223 0.074 0.000 2.276 90 L HA 0.496 4.835 4.340 -0.000 0.000 0.286 90 L C -1.597 175.328 176.870 0.093 0.000 1.024 90 L CA -0.387 54.505 54.840 0.085 0.000 0.826 90 L CB 0.607 42.714 42.059 0.080 0.000 1.211 90 L HN 0.522 nan 8.230 nan 0.000 0.422 91 I N 4.997 125.639 120.570 0.120 0.000 2.354 91 I HA 0.870 5.040 4.170 -0.000 0.000 0.292 91 I C 0.665 176.873 176.117 0.152 0.000 0.989 91 I CA -0.426 60.947 61.300 0.122 0.000 1.188 91 I CB 0.540 38.615 38.000 0.125 0.000 1.342 91 I HN 0.721 nan 8.210 nan 0.000 0.457 92 G N 0.000 108.867 108.800 0.112 0.000 5.446 92 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 92 G CA 0.000 45.163 45.100 0.106 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925