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 1yd5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEKIRKKIL LAPEEPGVYI FKNKGVPIYI GKAKRLSNRL RSYLNPQTEK DATA SEQUENCE VFRIGEEADE LETIVVMNER EAFILEANLI KKYRPKYAVR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 K N 2.346 122.747 120.400 0.001 0.000 2.489 2 K HA -0.064 4.256 4.320 -0.000 0.000 0.278 2 K C 0.647 177.255 176.600 0.013 0.000 1.000 2 K CA 0.224 56.516 56.287 0.009 0.000 1.012 2 K CB 0.734 33.241 32.500 0.012 0.000 0.903 2 K HN 0.588 nan 8.250 nan 0.000 0.485 3 E N 4.055 124.261 120.200 0.010 0.000 2.118 3 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 3 E C 1.462 178.066 176.600 0.008 0.000 0.992 3 E CA 1.850 58.257 56.400 0.010 0.000 0.804 3 E CB 0.086 29.791 29.700 0.008 0.000 0.741 3 E HN 0.590 nan 8.360 nan 0.000 0.458 4 K N -0.068 120.335 120.400 0.005 0.000 2.211 4 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 4 K C 2.131 178.729 176.600 -0.003 0.000 1.050 4 K CA 1.540 57.827 56.287 -0.001 0.000 0.945 4 K CB -0.317 32.181 32.500 -0.004 0.000 0.732 4 K HN 0.202 nan 8.250 nan 0.000 0.451 5 I N 1.240 121.816 120.570 0.009 0.000 2.333 5 I HA -0.142 4.028 4.170 -0.000 0.000 0.246 5 I C 2.939 179.067 176.117 0.019 0.000 1.106 5 I CA 0.826 62.136 61.300 0.016 0.000 1.411 5 I CB -0.256 37.783 38.000 0.065 0.000 1.082 5 I HN 0.200 nan 8.210 nan 0.000 0.420 6 R N 1.720 122.236 120.500 0.027 0.000 2.083 6 R HA -0.253 4.087 4.340 -0.000 0.000 0.237 6 R C 2.346 178.652 176.300 0.010 0.000 1.137 6 R CA 1.927 58.043 56.100 0.026 0.000 0.951 6 R CB -0.188 30.127 30.300 0.026 0.000 0.851 6 R HN 0.203 nan 8.270 nan 0.000 0.434 7 K N 0.679 121.081 120.400 0.003 0.000 2.063 7 K HA -0.236 4.083 4.320 -0.000 0.000 0.208 7 K C 2.120 178.712 176.600 -0.013 0.000 1.048 7 K CA 1.996 58.281 56.287 -0.004 0.000 0.928 7 K CB -0.080 32.417 32.500 -0.005 0.000 0.713 7 K HN 0.060 nan 8.250 nan 0.000 0.442 8 K N 0.782 121.168 120.400 -0.023 0.000 2.057 8 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 8 K C 2.005 178.576 176.600 -0.049 0.000 1.049 8 K CA 1.367 57.629 56.287 -0.042 0.000 0.931 8 K CB -0.092 32.370 32.500 -0.062 0.000 0.714 8 K HN 0.162 nan 8.250 nan 0.000 0.440 9 I N 0.916 121.461 120.570 -0.042 0.000 2.163 9 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 9 I C 2.044 178.150 176.117 -0.019 0.000 1.085 9 I CA 1.309 62.587 61.300 -0.037 0.000 1.347 9 I CB -0.204 37.797 38.000 0.001 0.000 1.044 9 I HN 0.209 nan 8.210 nan 0.000 0.408 10 L N -0.080 121.138 121.223 -0.007 0.000 2.291 10 L HA -0.145 4.194 4.340 -0.000 0.000 0.214 10 L C 2.154 179.020 176.870 -0.007 0.000 1.120 10 L CA 0.852 55.691 54.840 -0.002 0.000 0.799 10 L CB -0.234 41.826 42.059 0.002 0.000 0.925 10 L HN 0.290 nan 8.230 nan 0.000 0.446 11 L N -0.378 120.837 121.223 -0.013 0.000 2.591 11 L HA 0.182 4.522 4.340 -0.000 0.000 0.228 11 L C 1.294 178.154 176.870 -0.017 0.000 1.133 11 L CA -0.555 54.277 54.840 -0.013 0.000 0.880 11 L CB -0.197 41.853 42.059 -0.015 0.000 1.033 11 L HN 0.102 nan 8.230 nan 0.000 0.450 12 A N 1.528 124.334 122.820 -0.023 0.000 2.462 12 A HA 0.346 4.666 4.320 -0.000 0.000 0.243 12 A C -2.085 175.492 177.584 -0.011 0.000 1.076 12 A CA -0.875 51.147 52.037 -0.025 0.000 0.773 12 A CB -0.411 18.565 19.000 -0.041 0.000 1.010 12 A HN -0.040 nan 8.150 nan 0.000 0.493 13 P HA 0.194 nan 4.420 nan 0.000 0.276 13 P C -0.663 176.642 177.300 0.008 0.000 1.252 13 P CA -0.384 62.717 63.100 0.002 0.000 0.802 13 P CB 0.597 32.299 31.700 0.003 0.000 1.035 14 E N 1.173 121.379 120.200 0.011 0.000 2.148 14 E HA 0.111 4.461 4.350 -0.000 0.000 0.308 14 E C -0.032 176.580 176.600 0.020 0.000 1.278 14 E CA 0.091 56.501 56.400 0.016 0.000 1.368 14 E CB -0.050 29.659 29.700 0.015 0.000 1.229 14 E HN 0.314 nan 8.360 nan 0.000 0.494 15 E N 1.484 121.699 120.200 0.025 0.000 2.383 15 E HA 0.313 4.663 4.350 -0.000 0.000 0.275 15 E C -2.590 174.034 176.600 0.040 0.000 0.918 15 E CA -2.327 54.090 56.400 0.028 0.000 0.764 15 E CB 1.887 31.600 29.700 0.022 0.000 1.252 15 E HN 0.059 nan 8.360 nan 0.000 0.449 16 P HA 0.312 nan 4.420 nan 0.000 0.272 16 P C -0.182 177.153 177.300 0.059 0.000 1.223 16 P CA 0.104 63.238 63.100 0.058 0.000 0.784 16 P CB 0.917 32.650 31.700 0.054 0.000 0.923 17 G N -0.179 108.667 108.800 0.077 0.000 2.441 17 G HA2 0.440 4.400 3.960 -0.000 0.000 0.294 17 G HA3 0.440 4.400 3.960 -0.000 0.000 0.294 17 G C -1.982 172.971 174.900 0.087 0.000 1.393 17 G CA -0.479 44.664 45.100 0.071 0.000 0.796 17 G HN 0.373 nan 8.290 nan 0.000 0.494 18 V N 0.586 120.533 119.914 0.054 0.000 2.680 18 V HA 0.734 4.854 4.120 -0.000 0.000 0.309 18 V C -0.866 175.248 176.094 0.033 0.000 1.052 18 V CA -0.714 61.583 62.300 -0.004 0.000 0.908 18 V CB 1.278 33.065 31.823 -0.061 0.000 1.001 18 V HN 0.943 nan 8.190 nan 0.000 0.431 19 Y N 2.806 123.065 120.300 -0.068 0.000 2.485 19 Y HA 0.898 5.448 4.550 -0.000 0.000 0.345 19 Y C -0.909 174.896 175.900 -0.158 0.000 0.998 19 Y CA -1.648 56.365 58.100 -0.145 0.000 1.059 19 Y CB 1.541 39.892 38.460 -0.181 0.000 1.234 19 Y HN 0.432 nan 8.280 nan 0.000 0.461 20 I N 4.423 124.926 120.570 -0.111 0.000 2.468 20 I HA 0.292 4.462 4.170 -0.000 0.000 0.284 20 I C -1.354 174.678 176.117 -0.142 0.000 1.038 20 I CA -0.464 60.763 61.300 -0.123 0.000 1.083 20 I CB 1.108 39.014 38.000 -0.156 0.000 1.223 20 I HN 0.521 nan 8.210 nan 0.000 0.443 21 F N 5.557 125.544 119.950 0.061 0.000 2.412 21 F HA 0.460 4.987 4.527 -0.000 0.000 0.348 21 F C 0.601 176.407 175.800 0.011 0.000 1.102 21 F CA 0.008 58.029 58.000 0.035 0.000 1.196 21 F CB 0.884 39.920 39.000 0.061 0.000 1.144 21 F HN 0.288 nan 8.300 nan 0.000 0.541 22 K N 1.758 122.249 120.400 0.152 0.000 2.395 22 K HA 0.475 4.794 4.320 -0.000 0.000 0.247 22 K C -1.364 175.280 176.600 0.074 0.000 0.973 22 K CA -1.333 54.991 56.287 0.063 0.000 0.828 22 K CB 2.176 34.664 32.500 -0.021 0.000 1.272 22 K HN 0.409 nan 8.250 nan 0.000 0.439 23 N N 1.156 119.883 118.700 0.046 0.000 2.454 23 N HA 0.173 4.913 4.740 -0.000 0.000 0.291 23 N C -1.540 173.979 175.510 0.015 0.000 1.079 23 N CA -0.567 52.505 53.050 0.036 0.000 0.893 23 N CB 0.873 39.389 38.487 0.048 0.000 1.512 23 N HN 0.593 nan 8.380 nan 0.000 0.497 24 K N 2.547 122.953 120.400 0.010 0.000 3.156 24 K HA -0.205 4.114 4.320 -0.000 0.000 0.266 24 K C 0.718 177.317 176.600 -0.003 0.000 0.966 24 K CA 0.905 57.194 56.287 0.003 0.000 0.719 24 K CB -1.693 30.810 32.500 0.005 0.000 1.333 24 K HN 1.026 nan 8.250 nan 0.000 0.468 25 G N -1.746 107.047 108.800 -0.011 0.000 2.179 25 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 25 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 25 G C 0.148 175.022 174.900 -0.044 0.000 0.977 25 G CA 0.138 45.223 45.100 -0.024 0.000 0.641 25 G HN 0.304 nan 8.290 nan 0.000 0.533 26 V N 1.912 121.805 119.914 -0.035 0.000 2.398 26 V HA 0.490 4.610 4.120 -0.000 0.000 0.286 26 V C -1.941 174.112 176.094 -0.068 0.000 1.026 26 V CA -1.870 60.401 62.300 -0.047 0.000 0.868 26 V CB 1.843 33.662 31.823 -0.007 0.000 0.982 26 V HN 0.067 nan 8.190 nan 0.000 0.443 27 P HA 0.180 nan 4.420 nan 0.000 0.267 27 P C 0.742 178.045 177.300 0.004 0.000 1.209 27 P CA 0.174 63.197 63.100 -0.129 0.000 0.763 27 P CB 0.437 31.937 31.700 -0.333 0.000 0.816 28 I N 0.242 120.879 120.570 0.112 0.000 4.035 28 I HA 0.372 4.542 4.170 -0.000 0.000 0.321 28 I C -0.309 176.042 176.117 0.389 0.000 1.289 28 I CA 0.280 61.706 61.300 0.210 0.000 1.236 28 I CB 0.256 38.414 38.000 0.263 0.000 1.076 28 I HN 0.104 nan 8.210 nan 0.000 0.418 29 Y N 1.479 121.901 120.300 0.203 0.000 2.480 29 Y HA 0.678 5.227 4.550 -0.000 0.000 0.329 29 Y C -1.731 174.236 175.900 0.111 0.000 1.127 29 Y CA -1.360 56.859 58.100 0.198 0.000 1.037 29 Y CB 1.703 40.313 38.460 0.249 0.000 1.320 29 Y HN -0.052 nan 8.280 nan 0.000 0.446 30 I N 5.075 125.202 120.570 -0.739 0.000 2.498 30 I HA 0.787 4.957 4.170 -0.000 0.000 0.290 30 I C -0.003 175.534 176.117 -0.965 0.000 1.032 30 I CA -0.765 60.158 61.300 -0.627 0.000 1.073 30 I CB 2.152 39.934 38.000 -0.365 0.000 1.251 30 I HN 0.787 nan 8.210 nan 0.000 0.426 31 G N 4.633 112.805 108.800 -1.047 0.000 2.725 31 G HA2 0.693 4.653 3.960 -0.000 0.000 0.288 31 G HA3 0.693 4.653 3.960 -0.000 0.000 0.288 31 G C -1.641 172.853 174.900 -0.676 0.000 1.399 31 G CA -0.681 43.901 45.100 -0.863 0.000 0.859 31 G HN 0.617 nan 8.290 nan 0.000 0.479 32 K N -1.445 118.852 120.400 -0.172 0.000 2.350 32 K HA 0.891 5.210 4.320 -0.000 0.000 0.241 32 K C -0.870 175.881 176.600 0.251 0.000 0.994 32 K CA -0.919 55.392 56.287 0.040 0.000 0.839 32 K CB 2.589 35.094 32.500 0.008 0.000 1.244 32 K HN 0.949 nan 8.250 nan 0.000 0.443 33 A N 1.087 124.042 122.820 0.224 0.000 2.520 33 A HA 0.343 4.663 4.320 -0.000 0.000 0.298 33 A C -0.197 177.468 177.584 0.136 0.000 1.051 33 A CA -0.913 51.249 52.037 0.208 0.000 0.690 33 A CB 1.775 20.910 19.000 0.226 0.000 1.281 33 A HN 0.827 nan 8.150 nan 0.000 0.402 34 K N 0.219 120.687 120.400 0.113 0.000 2.103 34 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 34 K C 0.067 176.709 176.600 0.070 0.000 1.052 34 K CA 1.045 57.382 56.287 0.084 0.000 0.945 34 K CB 0.055 32.598 32.500 0.072 0.000 0.722 34 K HN 0.598 nan 8.250 nan 0.000 0.443 35 R N 0.914 121.457 120.500 0.071 0.000 2.473 35 R HA 0.236 4.576 4.340 -0.000 0.000 0.303 35 R C 0.618 176.952 176.300 0.056 0.000 1.002 35 R CA -0.236 55.896 56.100 0.054 0.000 0.884 35 R CB 1.203 31.528 30.300 0.040 0.000 1.173 35 R HN -0.020 nan 8.270 nan 0.000 0.464 36 L N 1.009 122.262 121.223 0.051 0.000 2.043 36 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 36 L C 2.333 179.201 176.870 -0.003 0.000 1.075 36 L CA 2.134 56.993 54.840 0.031 0.000 0.752 36 L CB -0.440 41.632 42.059 0.022 0.000 0.891 36 L HN 0.714 nan 8.230 nan 0.000 0.432 37 S N 0.090 115.793 115.700 0.005 0.000 2.359 37 S HA -0.242 4.227 4.470 -0.000 0.000 0.223 37 S C 1.784 176.389 174.600 0.009 0.000 1.039 37 S CA 1.751 59.952 58.200 0.001 0.000 1.042 37 S CB -0.698 62.506 63.200 0.007 0.000 0.915 37 S HN 0.431 nan 8.310 nan 0.000 0.439 38 N N 1.734 120.446 118.700 0.021 0.000 2.106 38 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 38 N C 1.917 177.447 175.510 0.034 0.000 1.029 38 N CA 1.511 54.576 53.050 0.026 0.000 0.848 38 N CB -0.597 37.909 38.487 0.031 0.000 1.007 38 N HN 0.434 nan 8.380 nan 0.000 0.423 39 R N 1.255 121.783 120.500 0.046 0.000 2.066 39 R HA 0.119 4.458 4.340 -0.000 0.000 0.232 39 R C 2.131 178.475 176.300 0.074 0.000 1.131 39 R CA 0.995 57.138 56.100 0.071 0.000 0.955 39 R CB -0.791 29.585 30.300 0.127 0.000 0.851 39 R HN 0.212 nan 8.270 nan 0.000 0.432 40 L N -0.081 121.133 121.223 -0.015 0.000 2.141 40 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 40 L C 2.497 179.451 176.870 0.140 0.000 1.094 40 L CA 1.324 56.167 54.840 0.004 0.000 0.763 40 L CB -0.318 41.648 42.059 -0.155 0.000 0.908 40 L HN 0.183 nan 8.230 nan 0.000 0.437 41 R N -0.200 120.341 120.500 0.068 0.000 2.193 41 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 41 R C 2.555 178.890 176.300 0.058 0.000 1.110 41 R CA 1.375 57.511 56.100 0.060 0.000 0.988 41 R CB -0.293 30.024 30.300 0.028 0.000 0.871 41 R HN 0.459 nan 8.270 nan 0.000 0.458 42 S N -0.283 115.440 115.700 0.038 0.000 2.419 42 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 42 S C 1.580 176.098 174.600 -0.137 0.000 1.016 42 S CA 0.801 58.962 58.200 -0.065 0.000 0.974 42 S CB -0.352 62.770 63.200 -0.129 0.000 0.786 42 S HN 0.346 nan 8.310 nan 0.000 0.492 43 Y N 1.737 122.020 120.300 -0.029 0.000 2.497 43 Y HA 0.218 4.768 4.550 -0.000 0.000 0.292 43 Y C 2.040 177.925 175.900 -0.025 0.000 1.137 43 Y CA 0.548 58.622 58.100 -0.043 0.000 1.285 43 Y CB -0.387 38.061 38.460 -0.020 0.000 0.991 43 Y HN 0.268 nan 8.280 nan 0.000 0.556 44 L N -0.519 120.766 121.223 0.104 0.000 2.313 44 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 44 L C 0.117 177.011 176.870 0.041 0.000 1.119 44 L CA 0.745 55.628 54.840 0.071 0.000 0.809 44 L CB -0.172 41.922 42.059 0.057 0.000 0.933 44 L HN 0.143 nan 8.230 nan 0.000 0.449 45 N N 0.674 119.379 118.700 0.007 0.000 2.851 45 N HA 0.252 4.992 4.740 -0.000 0.000 0.248 45 N C -2.521 172.964 175.510 -0.043 0.000 1.221 45 N CA -1.098 51.945 53.050 -0.011 0.000 0.847 45 N CB 1.065 39.540 38.487 -0.019 0.000 1.150 45 N HN -0.046 nan 8.380 nan 0.000 0.507 46 P HA 0.124 nan 4.420 nan 0.000 0.271 46 P C 0.479 177.733 177.300 -0.077 0.000 1.233 46 P CA -0.063 63.003 63.100 -0.057 0.000 0.764 46 P CB 1.309 33.039 31.700 0.050 0.000 0.825 47 Q N 0.853 120.586 119.800 -0.111 0.000 2.398 47 Q HA 0.051 4.390 4.340 -0.000 0.000 0.204 47 Q C 0.927 176.877 176.000 -0.083 0.000 0.932 47 Q CA 0.972 56.720 55.803 -0.092 0.000 0.916 47 Q CB 0.159 28.839 28.738 -0.096 0.000 1.024 47 Q HN 0.629 nan 8.270 nan 0.000 0.504 48 T N -3.788 110.711 114.554 -0.091 0.000 2.896 48 T HA 0.337 4.687 4.350 -0.000 0.000 0.297 48 T C 0.781 175.453 174.700 -0.047 0.000 1.108 48 T CA -0.791 61.266 62.100 -0.071 0.000 1.004 48 T CB 1.951 70.772 68.868 -0.077 0.000 1.159 48 T HN -0.216 nan 8.240 nan 0.000 0.499 49 E N 0.719 120.902 120.200 -0.029 0.000 2.118 49 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 49 E C 1.783 178.389 176.600 0.009 0.000 0.992 49 E CA 1.225 57.636 56.400 0.019 0.000 0.804 49 E CB -0.095 29.613 29.700 0.014 0.000 0.741 49 E HN 0.755 nan 8.360 nan 0.000 0.458 50 K N 0.993 121.355 120.400 -0.064 0.000 2.057 50 K HA -0.115 4.204 4.320 -0.000 0.000 0.207 50 K C 2.168 178.585 176.600 -0.306 0.000 1.049 50 K CA 1.062 57.242 56.287 -0.178 0.000 0.931 50 K CB 0.066 32.488 32.500 -0.130 0.000 0.714 50 K HN -0.086 nan 8.250 nan 0.000 0.440 51 V N 1.211 120.986 119.914 -0.232 0.000 2.343 51 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 51 V C 2.060 178.056 176.094 -0.164 0.000 1.051 51 V CA 1.879 64.022 62.300 -0.260 0.000 1.036 51 V CB -0.644 30.981 31.823 -0.330 0.000 0.654 51 V HN 0.344 nan 8.190 nan 0.000 0.451 52 F N 1.444 121.267 119.950 -0.211 0.000 2.069 52 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 52 F C 2.577 178.262 175.800 -0.192 0.000 1.113 52 F CA 1.866 59.770 58.000 -0.161 0.000 1.214 52 F CB -0.388 38.542 39.000 -0.117 0.000 0.978 52 F HN -0.013 nan 8.300 nan 0.000 0.474 53 R N 0.322 120.637 120.500 -0.308 0.000 2.080 53 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 53 R C 2.317 178.291 176.300 -0.543 0.000 1.137 53 R CA 2.181 58.028 56.100 -0.421 0.000 0.943 53 R CB -0.837 29.275 30.300 -0.313 0.000 0.846 53 R HN 0.361 nan 8.270 nan 0.000 0.431 54 I N 0.190 120.336 120.570 -0.707 0.000 2.151 54 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 54 I C 2.528 178.272 176.117 -0.621 0.000 1.080 54 I CA 1.733 62.617 61.300 -0.692 0.000 1.339 54 I CB -0.620 36.929 38.000 -0.752 0.000 1.039 54 I HN 0.363 nan 8.210 nan 0.000 0.409 55 G N -0.332 108.125 108.800 -0.571 0.000 2.448 55 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 55 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 55 G C 1.563 176.269 174.900 -0.322 0.000 1.135 55 G CA 0.366 45.205 45.100 -0.435 0.000 0.784 55 G HN 0.270 nan 8.290 nan 0.000 0.543 56 E N 0.170 120.106 120.200 -0.439 0.000 2.140 56 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 56 E C 2.112 178.587 176.600 -0.208 0.000 0.973 56 E CA 0.457 56.629 56.400 -0.379 0.000 0.829 56 E CB -0.032 29.282 29.700 -0.645 0.000 0.781 56 E HN 0.649 nan 8.360 nan 0.000 0.466 57 E N 0.862 120.956 120.200 -0.176 0.000 2.158 57 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 57 E C 0.399 176.996 176.600 -0.006 0.000 0.982 57 E CA 0.186 56.555 56.400 -0.052 0.000 0.823 57 E CB 0.201 29.925 29.700 0.041 0.000 0.766 57 E HN 0.062 nan 8.360 nan 0.000 0.468 58 A N 1.850 124.665 122.820 -0.009 0.000 2.498 58 A HA -0.018 4.302 4.320 -0.000 0.000 0.239 58 A C 0.267 177.886 177.584 0.057 0.000 1.068 58 A CA 0.434 52.520 52.037 0.081 0.000 0.766 58 A CB 0.211 19.340 19.000 0.214 0.000 1.003 58 A HN 0.423 nan 8.150 nan 0.000 0.497 59 D N 0.177 120.611 120.400 0.057 0.000 2.433 59 D HA 0.155 4.795 4.640 -0.000 0.000 0.211 59 D C 0.233 176.551 176.300 0.030 0.000 1.114 59 D CA 0.252 54.272 54.000 0.033 0.000 0.837 59 D CB 0.274 41.085 40.800 0.019 0.000 0.984 59 D HN 0.655 nan 8.370 nan 0.000 0.505 60 E N -0.426 119.801 120.200 0.045 0.000 2.375 60 E HA 0.441 4.791 4.350 -0.000 0.000 0.280 60 E C -2.197 174.394 176.600 -0.016 0.000 0.972 60 E CA -0.994 55.410 56.400 0.006 0.000 0.782 60 E CB 1.807 31.500 29.700 -0.013 0.000 1.229 60 E HN 0.025 nan 8.360 nan 0.000 0.439 61 L N 3.032 124.192 121.223 -0.104 0.000 2.376 61 L HA 0.509 4.848 4.340 -0.000 0.000 0.275 61 L C -1.172 175.574 176.870 -0.207 0.000 0.987 61 L CA -0.195 54.480 54.840 -0.275 0.000 0.828 61 L CB 1.688 43.498 42.059 -0.413 0.000 1.249 61 L HN 0.629 nan 8.230 nan 0.000 0.409 62 E N 2.693 122.773 120.200 -0.199 0.000 2.191 62 E HA 0.681 5.031 4.350 -0.000 0.000 0.274 62 E C -1.169 175.357 176.600 -0.123 0.000 0.948 62 E CA -0.519 55.801 56.400 -0.133 0.000 0.802 62 E CB 1.331 30.965 29.700 -0.110 0.000 1.137 62 E HN 0.728 nan 8.360 nan 0.000 0.397 63 T N 1.410 115.915 114.554 -0.082 0.000 2.887 63 T HA 0.613 4.963 4.350 -0.000 0.000 0.288 63 T C -0.196 174.489 174.700 -0.026 0.000 1.021 63 T CA -0.816 61.259 62.100 -0.042 0.000 1.000 63 T CB 0.807 69.650 68.868 -0.042 0.000 1.034 63 T HN 0.375 nan 8.240 nan 0.000 0.467 64 I N 2.432 122.998 120.570 -0.007 0.000 2.439 64 I HA 0.357 4.527 4.170 -0.000 0.000 0.283 64 I C -0.398 175.726 176.117 0.011 0.000 1.023 64 I CA -1.247 60.051 61.300 -0.003 0.000 1.100 64 I CB 2.061 40.057 38.000 -0.007 0.000 1.238 64 I HN 0.447 nan 8.210 nan 0.000 0.445 65 V N 7.018 126.938 119.914 0.010 0.000 2.555 65 V HA 0.289 4.408 4.120 -0.000 0.000 0.286 65 V C 0.370 176.474 176.094 0.018 0.000 1.044 65 V CA -0.358 61.952 62.300 0.017 0.000 1.026 65 V CB 1.384 33.214 31.823 0.012 0.000 0.981 65 V HN 0.551 nan 8.190 nan 0.000 0.480 66 V N 3.419 123.348 119.914 0.025 0.000 3.166 66 V HA 0.502 4.622 4.120 -0.000 0.000 0.317 66 V C 0.795 176.905 176.094 0.026 0.000 1.136 66 V CA -0.846 61.470 62.300 0.025 0.000 1.035 66 V CB 1.994 33.836 31.823 0.031 0.000 1.110 66 V HN 0.694 nan 8.190 nan 0.000 0.450 67 M N 1.616 121.230 119.600 0.025 0.000 2.175 67 M HA 0.090 4.570 4.480 -0.000 0.000 0.264 67 M C 0.468 176.783 176.300 0.026 0.000 1.063 67 M CA 2.081 57.395 55.300 0.022 0.000 1.119 67 M CB -0.347 32.265 32.600 0.020 0.000 1.377 67 M HN 1.068 nan 8.290 nan 0.000 0.415 68 N N -2.167 116.553 118.700 0.033 0.000 3.356 68 N HA 0.091 4.831 4.740 -0.000 0.000 0.246 68 N C -0.595 174.945 175.510 0.050 0.000 1.480 68 N CA -0.697 52.374 53.050 0.036 0.000 0.877 68 N CB 0.422 38.925 38.487 0.027 0.000 1.431 68 N HN -0.108 nan 8.380 nan 0.000 0.500 69 E N -0.388 119.844 120.200 0.052 0.000 2.204 69 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 69 E C 1.075 177.733 176.600 0.096 0.000 0.989 69 E CA 0.829 57.273 56.400 0.075 0.000 0.824 69 E CB -0.044 29.694 29.700 0.064 0.000 0.756 69 E HN 0.390 nan 8.360 nan 0.000 0.477 70 R N 0.796 121.334 120.500 0.063 0.000 2.081 70 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 70 R C 2.327 178.695 176.300 0.113 0.000 1.131 70 R CA 1.259 57.399 56.100 0.066 0.000 0.960 70 R CB -0.183 30.130 30.300 0.022 0.000 0.856 70 R HN 0.196 nan 8.270 nan 0.000 0.436 71 E N 0.713 120.961 120.200 0.080 0.000 2.077 71 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 71 E C 1.978 178.628 176.600 0.084 0.000 0.989 71 E CA 1.102 57.546 56.400 0.073 0.000 0.800 71 E CB -0.023 29.704 29.700 0.046 0.000 0.746 71 E HN 0.364 nan 8.360 nan 0.000 0.452 72 A N 0.647 123.521 122.820 0.090 0.000 1.908 72 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 72 A C 1.993 179.626 177.584 0.082 0.000 1.181 72 A CA 1.449 53.532 52.037 0.076 0.000 0.627 72 A CB -0.932 18.121 19.000 0.088 0.000 0.818 72 A HN 0.503 nan 8.150 nan 0.000 0.445 73 F N 0.017 119.970 119.950 0.005 0.000 2.075 73 F HA -0.155 4.372 4.527 -0.001 0.000 0.297 73 F C 2.021 177.817 175.800 -0.006 0.000 1.113 73 F CA 2.057 60.058 58.000 0.002 0.000 1.218 73 F CB -0.181 38.823 39.000 0.007 0.000 0.984 73 F HN 0.246 nan 8.300 nan 0.000 0.472 74 I N -0.658 120.035 120.570 0.204 0.000 2.353 74 I HA -0.190 3.979 4.170 -0.000 0.000 0.248 74 I C 2.121 178.232 176.117 -0.010 0.000 1.119 74 I CA 0.841 62.200 61.300 0.099 0.000 1.417 74 I CB -0.189 37.897 38.000 0.143 0.000 1.078 74 I HN 0.279 nan 8.210 nan 0.000 0.421 75 L N 1.043 122.264 121.223 -0.004 0.000 2.046 75 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 75 L C 2.400 179.229 176.870 -0.070 0.000 1.077 75 L CA 1.995 56.821 54.840 -0.025 0.000 0.747 75 L CB -0.923 41.130 42.059 -0.009 0.000 0.896 75 L HN 0.330 nan 8.230 nan 0.000 0.432 76 E N -0.450 119.682 120.200 -0.113 0.000 2.058 76 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 76 E C 2.061 178.547 176.600 -0.190 0.000 0.997 76 E CA 1.321 57.617 56.400 -0.173 0.000 0.801 76 E CB -0.163 29.405 29.700 -0.219 0.000 0.746 76 E HN 0.597 nan 8.360 nan 0.000 0.450 77 A N 1.391 124.066 122.820 -0.243 0.000 1.908 77 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 77 A C 1.946 179.456 177.584 -0.124 0.000 1.181 77 A CA 1.872 53.778 52.037 -0.218 0.000 0.627 77 A CB -0.697 18.147 19.000 -0.260 0.000 0.818 77 A HN 0.279 nan 8.150 nan 0.000 0.445 78 N N 0.038 118.683 118.700 -0.093 0.000 2.142 78 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 78 N C 1.631 177.101 175.510 -0.067 0.000 1.023 78 N CA 1.325 54.334 53.050 -0.067 0.000 0.852 78 N CB -0.487 37.972 38.487 -0.046 0.000 0.998 78 N HN 0.516 nan 8.380 nan 0.000 0.424 79 L N 0.367 121.565 121.223 -0.040 0.000 2.093 79 L HA -0.024 4.315 4.340 -0.000 0.000 0.208 79 L C 2.061 178.962 176.870 0.052 0.000 1.085 79 L CA 0.674 55.539 54.840 0.042 0.000 0.755 79 L CB -0.300 41.807 42.059 0.079 0.000 0.904 79 L HN 0.113 nan 8.230 nan 0.000 0.435 80 I N -0.150 120.398 120.570 -0.036 0.000 2.226 80 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 80 I C 2.528 178.622 176.117 -0.038 0.000 1.100 80 I CA 1.388 62.660 61.300 -0.046 0.000 1.374 80 I CB -0.225 37.710 38.000 -0.108 0.000 1.057 80 I HN 0.201 nan 8.210 nan 0.000 0.413 81 K N 0.653 121.014 120.400 -0.064 0.000 2.097 81 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 81 K C 2.180 178.720 176.600 -0.101 0.000 1.049 81 K CA 1.277 57.522 56.287 -0.070 0.000 0.933 81 K CB -0.114 32.344 32.500 -0.070 0.000 0.717 81 K HN 0.210 nan 8.250 nan 0.000 0.442 82 K N 0.048 120.351 120.400 -0.162 0.000 2.025 82 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 82 K C 1.480 177.858 176.600 -0.371 0.000 1.049 82 K CA 1.488 57.574 56.287 -0.334 0.000 0.933 82 K CB 0.041 32.212 32.500 -0.548 0.000 0.714 82 K HN 0.170 nan 8.250 nan 0.000 0.438 83 Y N -0.027 120.245 120.300 -0.047 0.000 2.481 83 Y HA 0.218 4.768 4.550 -0.000 0.000 0.258 83 Y C -0.093 175.784 175.900 -0.039 0.000 1.103 83 Y CA -0.623 57.452 58.100 -0.041 0.000 1.287 83 Y CB 0.742 39.176 38.460 -0.044 0.000 1.108 83 Y HN -0.102 nan 8.280 nan 0.000 0.529 84 R N -0.002 120.545 120.500 0.078 0.000 3.092 84 R HA -0.156 4.184 4.340 -0.000 0.000 0.245 84 R C -2.976 173.349 176.300 0.043 0.000 0.881 84 R CA -0.012 56.109 56.100 0.036 0.000 0.614 84 R CB -2.375 27.932 30.300 0.012 0.000 1.128 84 R HN 0.262 nan 8.270 nan 0.000 0.483 85 P HA -0.018 nan 4.420 nan 0.000 0.269 85 P C 1.046 178.362 177.300 0.026 0.000 1.209 85 P CA -0.120 63.007 63.100 0.044 0.000 0.776 85 P CB 0.605 32.328 31.700 0.038 0.000 0.876 86 K N 1.868 122.248 120.400 -0.034 0.000 2.152 86 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 86 K C 0.531 177.009 176.600 -0.204 0.000 1.048 86 K CA 1.888 58.067 56.287 -0.179 0.000 0.933 86 K CB -0.593 31.704 32.500 -0.339 0.000 0.721 86 K HN 0.348 nan 8.250 nan 0.000 0.447 87 Y N 1.100 121.484 120.300 0.141 0.000 2.461 87 Y HA 0.344 4.893 4.550 -0.000 0.000 0.277 87 Y C 0.731 176.787 175.900 0.261 0.000 1.182 87 Y CA -0.357 57.859 58.100 0.194 0.000 1.276 87 Y CB 0.198 38.788 38.460 0.217 0.000 1.087 87 Y HN 0.141 nan 8.280 nan 0.000 0.519 88 A N 0.888 123.861 122.820 0.255 0.000 2.366 88 A HA 0.479 4.799 4.320 -0.000 0.000 0.272 88 A C 0.177 177.833 177.584 0.119 0.000 1.135 88 A CA -0.607 51.524 52.037 0.157 0.000 0.804 88 A CB -0.121 18.898 19.000 0.032 0.000 1.064 88 A HN 0.196 nan 8.150 nan 0.000 0.499 89 V N 1.924 121.911 119.914 0.120 0.000 2.599 89 V HA 0.316 4.436 4.120 -0.000 0.000 0.300 89 V C 0.377 176.497 176.094 0.045 0.000 1.034 89 V CA -0.136 62.214 62.300 0.083 0.000 1.115 89 V CB -0.314 31.558 31.823 0.083 0.000 0.934 89 V HN 0.904 nan 8.190 nan 0.000 0.485 90 R N 0.000 120.521 120.500 0.035 0.000 2.786 90 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 90 R CA 0.000 56.111 56.100 0.018 0.000 0.921 90 R CB 0.000 30.308 30.300 0.014 0.000 0.687 90 R HN 0.000 nan 8.270 nan 0.000 0.535