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 2wa8_1_C DATA FIRST_RESID 4 DATA SEQUENCE TNDWLDFDQL AEEKVRDALK PPSMYKVILV NDDYTPMEFV IDVLQKFFSY DATA SEQUENCE DVERATQLML AVHYQGKAIC GVFTAEVAET KVAMVNKYAR ENEHPLLCTL DATA SEQUENCE EKA 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.639 174.700 -0.102 0.000 1.109 4 T CA 0.000 62.014 62.100 -0.144 0.000 1.349 4 T CB 0.000 68.809 68.868 -0.097 0.000 0.612 5 N N -0.540 118.107 118.700 -0.087 0.000 2.936 5 N HA -0.137 4.615 4.740 0.020 0.000 0.236 5 N C -0.470 175.077 175.510 0.060 0.000 0.930 5 N CA 2.244 55.297 53.050 0.005 0.000 0.966 5 N CB -0.636 37.856 38.487 0.009 0.000 1.090 5 N HN 1.228 nan 8.380 nan 0.000 0.592 6 D N -0.191 120.225 120.400 0.026 0.000 2.602 6 D HA 0.464 5.116 4.640 0.020 0.000 0.245 6 D C -1.021 175.380 176.300 0.170 0.000 1.325 6 D CA -0.673 53.395 54.000 0.113 0.000 0.952 6 D CB 0.563 41.390 40.800 0.045 0.000 1.317 6 D HN 0.161 nan 8.370 nan 0.000 0.577 7 W N 4.010 125.248 121.300 -0.103 0.000 3.031 7 W HA 0.847 5.520 4.660 0.021 0.000 0.337 7 W C -1.226 175.127 176.519 -0.277 0.000 1.187 7 W CA -1.482 55.760 57.345 -0.172 0.000 1.166 7 W CB -0.103 29.270 29.460 -0.146 0.000 1.437 7 W HN 0.368 nan 8.180 nan 0.000 0.551 8 L N 0.734 121.725 121.223 -0.386 0.000 0.584 8 L HA 0.142 4.494 4.340 0.020 0.000 0.356 8 L C 0.237 176.942 176.870 -0.274 0.000 0.983 8 L CA 1.173 55.776 54.840 -0.396 0.000 1.223 8 L CB -1.715 40.310 42.059 -0.055 0.000 0.010 8 L HN 1.485 nan 8.230 nan 0.000 0.091 9 D N 1.052 121.331 120.400 -0.201 0.000 3.241 9 D HA -0.211 4.441 4.640 0.020 0.000 0.248 9 D C -0.073 176.160 176.300 -0.112 0.000 1.093 9 D CA 1.181 55.141 54.000 -0.067 0.000 0.940 9 D CB -1.876 38.950 40.800 0.044 0.000 0.980 9 D HN 0.545 nan 8.370 nan 0.000 0.421 10 F N 0.146 120.106 119.950 0.017 0.000 2.444 10 F HA 0.455 4.994 4.527 0.020 0.000 0.331 10 F C 1.351 177.141 175.800 -0.018 0.000 1.167 10 F CA -0.195 57.801 58.000 -0.007 0.000 1.262 10 F CB 0.857 39.858 39.000 0.003 0.000 1.196 10 F HN 0.400 nan 8.300 nan 0.000 0.583 11 D N 1.081 121.614 120.400 0.221 0.000 2.344 11 D HA 0.193 4.845 4.640 0.020 0.000 0.244 11 D C -0.805 175.538 176.300 0.073 0.000 1.134 11 D CA 0.105 54.161 54.000 0.093 0.000 0.930 11 D CB 1.133 41.971 40.800 0.062 0.000 1.175 11 D HN 0.503 nan 8.370 nan 0.000 0.437 12 Q N 1.933 121.758 119.800 0.041 0.000 2.443 12 Q HA 0.386 4.739 4.340 0.020 0.000 0.258 12 Q C -2.181 173.829 176.000 0.016 0.000 0.967 12 Q CA -0.611 55.209 55.803 0.027 0.000 0.951 12 Q CB 1.056 29.812 28.738 0.031 0.000 1.459 12 Q HN 0.351 nan 8.270 nan 0.000 0.415 13 L N 2.694 123.923 121.223 0.010 0.000 2.332 13 L HA 0.575 4.927 4.340 0.020 0.000 0.260 13 L C -1.972 174.900 176.870 0.003 0.000 1.344 13 L CA 0.726 55.569 54.840 0.006 0.000 0.741 13 L CB 0.603 42.665 42.059 0.006 0.000 0.930 13 L HN 0.810 nan 8.230 nan 0.000 0.556 14 A N 0.581 123.402 122.820 0.002 0.000 2.527 14 A HA 0.903 5.235 4.320 0.020 0.000 0.293 14 A C 0.603 178.187 177.584 -0.000 0.000 1.117 14 A CA 0.456 52.493 52.037 0.001 0.000 0.723 14 A CB 2.356 21.357 19.000 0.002 0.000 1.313 14 A HN 0.405 nan 8.150 nan 0.000 0.411 15 E N -0.486 119.714 120.200 -0.000 0.000 3.941 15 E HA -0.156 4.206 4.350 0.020 0.000 0.432 15 E C 0.468 177.069 176.600 0.001 0.000 0.478 15 E CA 1.312 57.712 56.400 0.000 0.000 1.467 15 E CB -1.297 28.403 29.700 0.001 0.000 2.122 15 E HN 0.954 nan 8.360 nan 0.000 0.272 16 E N 0.233 120.433 120.200 0.001 0.000 4.374 16 E HA -0.335 4.027 4.350 0.020 0.000 0.182 16 E C 1.062 177.663 176.600 0.001 0.000 1.240 16 E CA 2.474 58.875 56.400 0.001 0.000 2.386 16 E CB -1.251 28.449 29.700 0.000 0.000 1.805 16 E HN 0.288 nan 8.360 nan 0.000 0.421 17 K N 0.580 120.980 120.400 0.000 0.000 2.152 17 K HA -0.138 4.194 4.320 0.020 0.000 0.206 17 K C 2.040 178.641 176.600 0.002 0.000 1.048 17 K CA 1.725 58.013 56.287 0.001 0.000 0.933 17 K CB -0.118 32.382 32.500 -0.000 0.000 0.721 17 K HN 0.165 nan 8.250 nan 0.000 0.447 18 V N 1.489 121.404 119.914 0.002 0.000 2.324 18 V HA -0.312 3.820 4.120 0.020 0.000 0.250 18 V C 2.835 178.931 176.094 0.003 0.000 1.060 18 V CA 2.519 64.820 62.300 0.002 0.000 1.042 18 V CB -1.012 30.812 31.823 0.002 0.000 0.650 18 V HN 0.476 nan 8.190 nan 0.000 0.450 19 R N -0.354 120.147 120.500 0.003 0.000 2.235 19 R HA -0.148 4.204 4.340 0.020 0.000 0.213 19 R C 1.814 178.117 176.300 0.004 0.000 1.059 19 R CA 1.707 57.809 56.100 0.003 0.000 0.997 19 R CB -0.926 29.375 30.300 0.002 0.000 0.884 19 R HN 0.619 nan 8.270 nan 0.000 0.462 20 D N -0.034 120.368 120.400 0.004 0.000 2.162 20 D HA 0.106 4.759 4.640 0.020 0.000 0.205 20 D C 2.217 178.522 176.300 0.007 0.000 0.964 20 D CA 1.525 55.528 54.000 0.005 0.000 0.847 20 D CB -0.163 40.639 40.800 0.005 0.000 0.988 20 D HN 0.440 nan 8.370 nan 0.000 0.480 21 A N 0.001 122.824 122.820 0.006 0.000 2.067 21 A HA -0.003 4.330 4.320 0.020 0.000 0.219 21 A C 1.917 179.506 177.584 0.008 0.000 1.158 21 A CA 0.814 52.855 52.037 0.007 0.000 0.661 21 A CB -0.245 18.758 19.000 0.005 0.000 0.801 21 A HN 0.240 nan 8.150 nan 0.000 0.452 22 L N -1.465 119.763 121.223 0.008 0.000 2.906 22 L HA 0.210 4.562 4.340 0.020 0.000 0.255 22 L C -0.157 176.720 176.870 0.010 0.000 1.166 22 L CA -0.322 54.523 54.840 0.009 0.000 0.977 22 L CB 0.299 42.362 42.059 0.007 0.000 1.313 22 L HN -0.014 nan 8.230 nan 0.000 0.549 23 K N 0.957 121.364 120.400 0.011 0.000 2.098 23 K HA 0.433 4.765 4.320 0.020 0.000 0.257 23 K C -2.094 174.515 176.600 0.014 0.000 0.999 23 K CA -2.020 54.274 56.287 0.010 0.000 0.924 23 K CB -0.012 32.492 32.500 0.007 0.000 1.028 23 K HN -0.234 nan 8.250 nan 0.000 0.466 24 P HA 0.157 nan 4.420 nan 0.000 0.269 24 P C -2.305 175.010 177.300 0.024 0.000 1.215 24 P CA -0.877 62.233 63.100 0.016 0.000 0.780 24 P CB -0.425 31.281 31.700 0.009 0.000 0.898 25 P HA 0.097 nan 4.420 nan 0.000 0.274 25 P C -0.621 176.709 177.300 0.051 0.000 1.237 25 P CA -0.359 62.774 63.100 0.055 0.000 0.793 25 P CB 0.419 32.161 31.700 0.071 0.000 0.977 26 S N 1.571 117.314 115.700 0.073 0.000 2.545 26 S HA 0.457 4.939 4.470 0.020 0.000 0.275 26 S C 0.455 175.080 174.600 0.040 0.000 1.299 26 S CA -0.788 57.420 58.200 0.013 0.000 1.048 26 S CB 0.190 63.388 63.200 -0.003 0.000 0.938 26 S HN 0.284 nan 8.310 nan 0.000 0.496 27 M N 2.317 121.870 119.600 -0.078 0.000 2.409 27 M HA 0.435 4.927 4.480 0.020 0.000 0.329 27 M C -1.302 174.889 176.300 -0.181 0.000 1.180 27 M CA -0.402 54.896 55.300 -0.003 0.000 1.053 27 M CB 0.866 33.459 32.600 -0.011 0.000 1.586 27 M HN 0.795 nan 8.290 nan 0.000 0.461 28 Y N 0.408 120.754 120.300 0.077 0.000 2.361 28 Y HA 0.350 4.911 4.550 0.019 0.000 0.337 28 Y C -0.053 175.912 175.900 0.108 0.000 0.965 28 Y CA -0.797 57.357 58.100 0.091 0.000 1.091 28 Y CB 1.704 40.230 38.460 0.110 0.000 1.182 28 Y HN 0.497 nan 8.280 nan 0.000 0.450 29 K N 2.561 123.069 120.400 0.180 0.000 2.322 29 K HA 0.391 4.723 4.320 0.020 0.000 0.283 29 K C -0.869 175.862 176.600 0.217 0.000 1.042 29 K CA -0.443 55.929 56.287 0.141 0.000 0.958 29 K CB 0.941 33.480 32.500 0.065 0.000 0.984 29 K HN 0.318 nan 8.250 nan 0.000 0.473 30 V N 5.556 125.621 119.914 0.252 0.000 2.364 30 V HA 0.197 4.329 4.120 0.020 0.000 0.272 30 V C -0.051 176.124 176.094 0.134 0.000 1.036 30 V CA -0.677 61.785 62.300 0.268 0.000 0.880 30 V CB 0.639 32.754 31.823 0.487 0.000 0.991 30 V HN 0.563 nan 8.190 nan 0.000 0.460 31 I N 5.924 126.561 120.570 0.111 0.000 2.377 31 I HA 0.428 4.610 4.170 0.020 0.000 0.293 31 I C -0.215 175.937 176.117 0.058 0.000 0.987 31 I CA -1.050 60.285 61.300 0.058 0.000 1.185 31 I CB 1.550 39.584 38.000 0.056 0.000 1.341 31 I HN 0.371 nan 8.210 nan 0.000 0.455 32 L N 6.876 128.112 121.223 0.022 0.000 2.289 32 L HA 0.496 4.849 4.340 0.020 0.000 0.285 32 L C -0.125 176.764 176.870 0.031 0.000 1.049 32 L CA -0.269 54.594 54.840 0.038 0.000 0.804 32 L CB 1.655 43.723 42.059 0.015 0.000 1.195 32 L HN 0.277 nan 8.230 nan 0.000 0.428 33 V N 3.624 123.564 119.914 0.044 0.000 2.630 33 V HA 0.413 4.545 4.120 0.020 0.000 0.305 33 V C 0.113 176.223 176.094 0.026 0.000 1.046 33 V CA -1.033 61.285 62.300 0.030 0.000 0.934 33 V CB 1.816 33.659 31.823 0.033 0.000 1.003 33 V HN 0.796 nan 8.190 nan 0.000 0.451 34 N N 2.421 121.123 118.700 0.004 0.000 2.508 34 N HA 0.359 5.111 4.740 0.020 0.000 0.264 34 N C -0.795 174.704 175.510 -0.018 0.000 1.216 34 N CA -0.012 53.031 53.050 -0.012 0.000 0.943 34 N CB 0.787 39.242 38.487 -0.053 0.000 1.113 34 N HN 0.991 nan 8.380 nan 0.000 0.447 35 D N -0.952 119.429 120.400 -0.031 0.000 2.596 35 D HA 0.313 4.966 4.640 0.020 0.000 0.262 35 D C -0.763 175.429 176.300 -0.181 0.000 1.210 35 D CA -0.623 53.335 54.000 -0.070 0.000 0.873 35 D CB 0.655 41.461 40.800 0.009 0.000 1.408 35 D HN 0.236 nan 8.370 nan 0.000 0.441 36 D N -0.980 119.158 120.400 -0.437 0.000 2.339 36 D HA 0.049 4.702 4.640 0.020 0.000 0.217 36 D C 0.260 176.094 176.300 -0.778 0.000 1.050 36 D CA 0.672 54.261 54.000 -0.686 0.000 0.856 36 D CB 0.184 40.418 40.800 -0.942 0.000 0.922 36 D HN 0.401 nan 8.370 nan 0.000 0.518 37 Y N 0.129 120.432 120.300 0.005 0.000 2.526 37 Y HA 0.149 4.708 4.550 0.016 0.000 0.265 37 Y C 1.074 176.946 175.900 -0.047 0.000 1.092 37 Y CA -0.192 57.904 58.100 -0.006 0.000 1.277 37 Y CB -0.400 38.064 38.460 0.007 0.000 1.228 37 Y HN -0.286 nan 8.280 nan 0.000 0.507 38 T N 4.916 119.487 114.554 0.029 0.000 2.867 38 T HA 0.132 4.494 4.350 0.020 0.000 0.297 38 T C -2.427 172.186 174.700 -0.145 0.000 0.989 38 T CA -0.917 61.095 62.100 -0.146 0.000 1.159 38 T CB 0.445 69.292 68.868 -0.034 0.000 0.928 38 T HN -0.102 nan 8.240 nan 0.000 0.538 39 P HA 0.164 nan 4.420 nan 0.000 0.268 39 P C 0.973 178.253 177.300 -0.033 0.000 1.205 39 P CA -0.175 62.861 63.100 -0.106 0.000 0.771 39 P CB 0.480 32.123 31.700 -0.094 0.000 0.858 40 M N 1.116 120.684 119.600 -0.053 0.000 2.080 40 M HA -0.220 4.272 4.480 0.020 0.000 0.260 40 M C 1.766 178.060 176.300 -0.009 0.000 1.068 40 M CA 1.996 57.257 55.300 -0.065 0.000 1.109 40 M CB -0.557 31.957 32.600 -0.143 0.000 1.342 40 M HN 0.503 nan 8.290 nan 0.000 0.405 41 E N -0.355 119.853 120.200 0.013 0.000 2.097 41 E HA -0.248 4.114 4.350 0.020 0.000 0.196 41 E C 1.772 178.430 176.600 0.096 0.000 1.000 41 E CA 1.543 57.971 56.400 0.046 0.000 0.804 41 E CB -0.232 29.506 29.700 0.064 0.000 0.740 41 E HN 0.442 nan 8.360 nan 0.000 0.454 42 F N 0.744 120.682 119.950 -0.020 0.000 2.113 42 F HA -0.190 4.336 4.527 -0.000 0.000 0.297 42 F C 2.130 177.980 175.800 0.083 0.000 1.103 42 F CA 0.956 58.973 58.000 0.028 0.000 1.248 42 F CB -0.238 38.703 39.000 -0.098 0.000 0.999 42 F HN -0.204 nan 8.300 nan 0.000 0.475 43 V N 1.136 121.115 119.914 0.107 0.000 2.287 43 V HA -0.351 3.782 4.120 0.020 0.000 0.248 43 V C 2.449 178.537 176.094 -0.010 0.000 1.053 43 V CA 2.249 64.577 62.300 0.046 0.000 1.027 43 V CB -0.718 31.141 31.823 0.060 0.000 0.646 43 V HN 0.387 nan 8.190 nan 0.000 0.447 44 I N 0.327 120.889 120.570 -0.013 0.000 2.163 44 I HA -0.283 3.900 4.170 0.020 0.000 0.243 44 I C 2.424 178.537 176.117 -0.005 0.000 1.085 44 I CA 2.118 63.411 61.300 -0.011 0.000 1.347 44 I CB -0.543 37.451 38.000 -0.011 0.000 1.044 44 I HN 0.398 nan 8.210 nan 0.000 0.408 45 D N 0.929 121.301 120.400 -0.045 0.000 2.092 45 D HA -0.163 4.490 4.640 0.020 0.000 0.193 45 D C 2.202 178.464 176.300 -0.064 0.000 0.994 45 D CA 1.409 55.371 54.000 -0.063 0.000 0.828 45 D CB -0.130 40.622 40.800 -0.079 0.000 0.963 45 D HN 0.074 nan 8.370 nan 0.000 0.450 46 V N 0.535 120.396 119.914 -0.087 0.000 2.278 46 V HA -0.281 3.851 4.120 0.020 0.000 0.251 46 V C 2.771 179.049 176.094 0.307 0.000 1.062 46 V CA 1.693 64.081 62.300 0.147 0.000 1.038 46 V CB -0.555 31.356 31.823 0.148 0.000 0.646 46 V HN 0.320 nan 8.190 nan 0.000 0.447 47 L N -0.804 120.582 121.223 0.271 0.000 2.046 47 L HA -0.229 4.123 4.340 0.020 0.000 0.208 47 L C 2.703 179.824 176.870 0.418 0.000 1.077 47 L CA 1.648 56.754 54.840 0.443 0.000 0.747 47 L CB -0.598 41.579 42.059 0.196 0.000 0.896 47 L HN 0.409 nan 8.230 nan 0.000 0.432 48 Q N -0.045 119.871 119.800 0.193 0.000 2.046 48 Q HA -0.258 4.094 4.340 0.020 0.000 0.200 48 Q C 2.211 178.184 176.000 -0.045 0.000 0.975 48 Q CA 1.555 57.416 55.803 0.096 0.000 0.836 48 Q CB -0.172 28.581 28.738 0.026 0.000 0.896 48 Q HN 0.375 nan 8.270 nan 0.000 0.428 49 K N 0.182 120.469 120.400 -0.189 0.000 2.057 49 K HA -0.135 4.197 4.320 0.020 0.000 0.207 49 K C 1.227 177.385 176.600 -0.736 0.000 1.049 49 K CA 1.358 57.308 56.287 -0.561 0.000 0.931 49 K CB 0.079 32.045 32.500 -0.890 0.000 0.714 49 K HN 0.083 nan 8.250 nan 0.000 0.440 50 F N -1.706 118.116 119.950 -0.213 0.000 2.720 50 F HA 0.228 4.892 4.527 0.228 0.000 0.301 50 F C 0.576 175.981 175.800 -0.658 0.000 1.103 50 F CA -0.169 57.547 58.000 -0.475 0.000 1.291 50 F CB 0.673 39.302 39.000 -0.618 0.000 1.086 50 F HN -0.089 nan 8.300 nan 0.000 0.592 51 F N -1.425 118.597 119.950 0.120 0.000 2.781 51 F HA 0.240 4.704 4.527 -0.105 0.000 0.322 51 F C 1.119 176.841 175.800 -0.130 0.000 1.108 51 F CA -0.266 57.777 58.000 0.072 0.000 1.179 51 F CB 0.057 39.203 39.000 0.244 0.000 1.072 51 F HN -0.251 nan 8.300 nan 0.000 0.545 52 S N -0.032 115.688 115.700 0.033 0.000 3.561 52 S HA -0.259 4.223 4.470 0.020 0.000 0.318 52 S C -0.296 174.263 174.600 -0.069 0.000 1.181 52 S CA 0.264 58.437 58.200 -0.044 0.000 0.916 52 S CB -2.131 61.026 63.200 -0.071 0.000 0.966 52 S HN 0.364 nan 8.310 nan 0.000 0.550 53 Y N 2.543 122.905 120.300 0.104 0.000 2.309 53 Y HA 0.359 4.911 4.550 0.002 0.000 0.327 53 Y C 0.976 176.898 175.900 0.036 0.000 1.172 53 Y CA -0.784 57.358 58.100 0.071 0.000 1.280 53 Y CB 0.546 39.051 38.460 0.076 0.000 1.234 53 Y HN 0.383 nan 8.280 nan 0.000 0.512 54 D N -0.166 120.350 120.400 0.194 0.000 2.384 54 D HA 0.031 4.683 4.640 0.020 0.000 0.244 54 D C 0.904 177.267 176.300 0.105 0.000 1.251 54 D CA -0.325 53.742 54.000 0.112 0.000 0.961 54 D CB 0.395 41.241 40.800 0.077 0.000 1.116 54 D HN 0.253 nan 8.370 nan 0.000 0.484 55 V N 0.398 120.347 119.914 0.059 0.000 2.295 55 V HA -0.245 3.887 4.120 0.020 0.000 0.246 55 V C 2.228 178.336 176.094 0.024 0.000 1.049 55 V CA 2.193 64.515 62.300 0.037 0.000 1.024 55 V CB -1.118 30.718 31.823 0.022 0.000 0.648 55 V HN 0.510 nan 8.190 nan 0.000 0.447 56 E N 0.417 120.633 120.200 0.028 0.000 2.048 56 E HA -0.225 4.138 4.350 0.020 0.000 0.202 56 E C 2.433 179.036 176.600 0.006 0.000 1.021 56 E CA 1.531 57.942 56.400 0.018 0.000 0.825 56 E CB -0.374 29.341 29.700 0.025 0.000 0.756 56 E HN 0.400 nan 8.360 nan 0.000 0.454 57 R N 0.123 120.641 120.500 0.030 0.000 2.081 57 R HA 0.008 4.360 4.340 0.020 0.000 0.235 57 R C 2.309 178.510 176.300 -0.164 0.000 1.131 57 R CA 1.226 57.320 56.100 -0.010 0.000 0.960 57 R CB -0.801 29.591 30.300 0.153 0.000 0.856 57 R HN 0.253 nan 8.270 nan 0.000 0.436 58 A N 0.693 123.450 122.820 -0.106 0.000 1.883 58 A HA -0.168 4.164 4.320 0.020 0.000 0.217 58 A C 2.291 179.793 177.584 -0.136 0.000 1.186 58 A CA 2.222 54.160 52.037 -0.165 0.000 0.624 58 A CB -0.924 18.076 19.000 -0.001 0.000 0.822 58 A HN 0.321 nan 8.150 nan 0.000 0.444 59 T N -0.505 114.005 114.554 -0.073 0.000 2.746 59 T HA -0.193 4.170 4.350 0.020 0.000 0.267 59 T C 2.065 176.725 174.700 -0.066 0.000 1.039 59 T CA 1.632 63.695 62.100 -0.061 0.000 1.142 59 T CB -0.251 68.597 68.868 -0.034 0.000 0.866 59 T HN 0.684 nan 8.240 nan 0.000 0.444 60 Q N 0.119 119.879 119.800 -0.067 0.000 2.124 60 Q HA -0.097 4.255 4.340 0.020 0.000 0.202 60 Q C 2.272 178.228 176.000 -0.074 0.000 0.977 60 Q CA 1.077 56.852 55.803 -0.048 0.000 0.850 60 Q CB -0.220 28.494 28.738 -0.039 0.000 0.901 60 Q HN 0.386 nan 8.270 nan 0.000 0.429 61 L N 0.445 121.572 121.223 -0.161 0.000 2.072 61 L HA -0.144 4.208 4.340 0.020 0.000 0.205 61 L C 2.312 179.102 176.870 -0.132 0.000 1.079 61 L CA 1.713 56.434 54.840 -0.197 0.000 0.752 61 L CB -0.723 41.091 42.059 -0.408 0.000 0.906 61 L HN 0.403 nan 8.230 nan 0.000 0.436 62 M N -0.773 118.752 119.600 -0.125 0.000 2.089 62 M HA -0.273 4.219 4.480 0.020 0.000 0.257 62 M C 2.224 178.487 176.300 -0.063 0.000 1.071 62 M CA 2.121 57.371 55.300 -0.082 0.000 1.096 62 M CB -0.692 31.859 32.600 -0.081 0.000 1.330 62 M HN 0.387 nan 8.290 nan 0.000 0.403 63 L N -0.140 121.048 121.223 -0.058 0.000 2.093 63 L HA -0.155 4.198 4.340 0.020 0.000 0.208 63 L C 2.727 179.646 176.870 0.081 0.000 1.085 63 L CA 0.997 55.818 54.840 -0.031 0.000 0.755 63 L CB -1.011 41.087 42.059 0.065 0.000 0.904 63 L HN 0.373 nan 8.230 nan 0.000 0.435 64 A N -0.003 122.856 122.820 0.065 0.000 1.883 64 A HA -0.184 4.149 4.320 0.020 0.000 0.217 64 A C 2.336 179.948 177.584 0.047 0.000 1.186 64 A CA 2.103 54.182 52.037 0.070 0.000 0.624 64 A CB -0.895 18.110 19.000 0.009 0.000 0.822 64 A HN 0.191 nan 8.150 nan 0.000 0.444 65 V N -0.114 119.804 119.914 0.006 0.000 2.261 65 V HA -0.307 3.825 4.120 0.020 0.000 0.246 65 V C 2.528 178.620 176.094 -0.005 0.000 1.047 65 V CA 2.229 64.528 62.300 -0.002 0.000 1.015 65 V CB -1.129 30.689 31.823 -0.010 0.000 0.642 65 V HN 0.812 nan 8.190 nan 0.000 0.446 66 H N -1.063 117.922 119.070 -0.141 0.000 2.319 66 H HA -0.235 4.331 4.556 0.016 0.000 0.297 66 H C 2.239 177.439 175.328 -0.213 0.000 1.097 66 H CA 2.625 58.527 56.048 -0.244 0.000 1.285 66 H CB -0.016 29.484 29.762 -0.436 0.000 1.368 66 H HN 0.494 nan 8.280 nan 0.000 0.495 67 Y N 0.300 120.569 120.300 -0.052 0.000 2.448 67 Y HA 0.045 4.610 4.550 0.025 0.000 0.289 67 Y C 2.583 178.429 175.900 -0.090 0.000 1.114 67 Y CA 0.561 58.599 58.100 -0.103 0.000 1.235 67 Y CB 0.240 38.699 38.460 -0.002 0.000 1.045 67 Y HN 0.282 nan 8.280 nan 0.000 0.554 68 Q N -1.773 118.079 119.800 0.086 0.000 2.378 68 Q HA 0.247 4.599 4.340 0.020 0.000 0.216 68 Q C 1.531 177.531 176.000 -0.000 0.000 0.892 68 Q CA 0.663 56.489 55.803 0.038 0.000 0.931 68 Q CB 0.972 29.733 28.738 0.039 0.000 1.086 68 Q HN 0.559 nan 8.270 nan 0.000 0.528 69 G N 2.271 111.058 108.800 -0.021 0.000 2.254 69 G HA2 -0.250 3.722 3.960 0.020 0.000 0.225 69 G HA3 -0.250 3.722 3.960 0.020 0.000 0.225 69 G C 0.108 174.999 174.900 -0.015 0.000 1.003 69 G CA 0.337 45.418 45.100 -0.032 0.000 0.622 69 G HN 0.302 nan 8.290 nan 0.000 0.507 70 K N -1.069 119.327 120.400 -0.006 0.000 2.610 70 K HA 0.789 5.121 4.320 0.020 0.000 0.278 70 K C -0.969 175.628 176.600 -0.005 0.000 0.964 70 K CA -0.354 55.933 56.287 -0.001 0.000 0.859 70 K CB 1.410 33.913 32.500 0.005 0.000 1.434 70 K HN 1.596 nan 8.250 nan 0.000 0.410 71 A N 2.020 124.833 122.820 -0.012 0.000 2.609 71 A HA 0.644 4.976 4.320 0.020 0.000 0.291 71 A C -1.280 176.284 177.584 -0.034 0.000 1.096 71 A CA -1.042 50.980 52.037 -0.025 0.000 0.684 71 A CB 1.086 20.061 19.000 -0.041 0.000 1.282 71 A HN 0.651 nan 8.150 nan 0.000 0.412 72 I N 1.440 121.988 120.570 -0.036 0.000 2.352 72 I HA 0.123 4.306 4.170 0.020 0.000 0.290 72 I C 0.601 176.673 176.117 -0.075 0.000 1.036 72 I CA -0.438 60.840 61.300 -0.037 0.000 1.336 72 I CB 1.104 39.089 38.000 -0.025 0.000 1.407 72 I HN 0.725 nan 8.210 nan 0.000 0.497 73 C N 4.325 123.549 119.300 -0.128 0.000 2.512 73 C HA 0.391 4.863 4.460 0.020 0.000 0.276 73 C C 1.146 176.082 174.990 -0.091 0.000 1.368 73 C CA -0.038 58.819 59.018 -0.268 0.000 1.755 73 C CB -1.081 26.157 27.740 -0.837 0.000 2.008 73 C HN 0.952 nan 8.230 nan 0.000 0.511 74 G N -0.836 107.946 108.800 -0.031 0.000 2.387 74 G HA2 0.494 4.466 3.960 0.020 0.000 0.294 74 G HA3 0.494 4.466 3.960 0.020 0.000 0.294 74 G C -1.998 172.710 174.900 -0.320 0.000 1.509 74 G CA -0.221 44.779 45.100 -0.168 0.000 0.806 74 G HN -0.076 nan 8.290 nan 0.000 0.546 75 V N 0.476 119.955 119.914 -0.725 0.000 2.588 75 V HA 0.855 4.988 4.120 0.020 0.000 0.304 75 V C -0.883 174.808 176.094 -0.671 0.000 1.042 75 V CA -0.478 61.558 62.300 -0.440 0.000 0.877 75 V CB 1.180 32.877 31.823 -0.210 0.000 0.996 75 V HN 0.678 nan 8.190 nan 0.000 0.425 76 F N 0.549 120.573 119.950 0.124 0.000 2.685 76 F HA 0.581 5.121 4.527 0.021 0.000 0.315 76 F C 0.627 176.510 175.800 0.139 0.000 1.126 76 F CA -0.929 57.141 58.000 0.116 0.000 0.950 76 F CB 1.971 41.043 39.000 0.120 0.000 1.360 76 F HN 0.533 nan 8.300 nan 0.000 0.469 77 T N -0.826 113.923 114.554 0.325 0.000 2.856 77 T HA 0.386 4.749 4.350 0.020 0.000 0.306 77 T C 1.085 175.925 174.700 0.233 0.000 1.062 77 T CA -0.087 62.159 62.100 0.242 0.000 1.083 77 T CB 1.307 70.268 68.868 0.155 0.000 0.984 77 T HN 0.800 nan 8.240 nan 0.000 0.542 78 A N 1.586 124.531 122.820 0.209 0.000 1.884 78 A HA -0.169 4.164 4.320 0.020 0.000 0.219 78 A C 2.226 179.766 177.584 -0.074 0.000 1.197 78 A CA 2.167 54.186 52.037 -0.030 0.000 0.637 78 A CB -1.186 17.747 19.000 -0.111 0.000 0.827 78 A HN 0.960 nan 8.150 nan 0.000 0.450 79 E N -0.544 119.643 120.200 -0.022 0.000 2.051 79 E HA -0.096 4.266 4.350 0.020 0.000 0.192 79 E C 1.997 178.564 176.600 -0.055 0.000 0.991 79 E CA 1.259 57.633 56.400 -0.043 0.000 0.799 79 E CB -0.416 29.270 29.700 -0.023 0.000 0.748 79 E HN 0.355 nan 8.360 nan 0.000 0.449 80 V N 1.102 120.998 119.914 -0.030 0.000 2.295 80 V HA -0.292 3.840 4.120 0.020 0.000 0.246 80 V C 2.256 178.233 176.094 -0.193 0.000 1.049 80 V CA 1.874 64.105 62.300 -0.114 0.000 1.024 80 V CB -0.908 30.872 31.823 -0.072 0.000 0.648 80 V HN 0.372 nan 8.190 nan 0.000 0.447 81 A N -0.902 121.895 122.820 -0.039 0.000 1.940 81 A HA -0.275 4.057 4.320 0.020 0.000 0.219 81 A C 2.267 179.825 177.584 -0.042 0.000 1.176 81 A CA 2.061 54.121 52.037 0.037 0.000 0.631 81 A CB -0.468 18.675 19.000 0.238 0.000 0.814 81 A HN 0.610 nan 8.150 nan 0.000 0.446 82 E N -1.131 119.017 120.200 -0.087 0.000 2.158 82 E HA -0.087 4.275 4.350 0.020 0.000 0.191 82 E C 1.920 178.460 176.600 -0.099 0.000 0.982 82 E CA 1.192 57.534 56.400 -0.096 0.000 0.823 82 E CB -0.000 29.630 29.700 -0.117 0.000 0.766 82 E HN 0.636 nan 8.360 nan 0.000 0.468 83 T N 1.375 115.857 114.554 -0.119 0.000 2.708 83 T HA -0.121 4.241 4.350 0.020 0.000 0.266 83 T C 1.702 176.294 174.700 -0.181 0.000 1.037 83 T CA 0.851 62.872 62.100 -0.133 0.000 1.146 83 T CB -0.014 68.775 68.868 -0.132 0.000 0.865 83 T HN 0.033 nan 8.240 nan 0.000 0.435 84 K N 1.014 121.273 120.400 -0.235 0.000 2.020 84 K HA -0.049 4.283 4.320 0.020 0.000 0.212 84 K C 2.405 178.874 176.600 -0.218 0.000 1.050 84 K CA 0.916 57.017 56.287 -0.310 0.000 0.929 84 K CB -1.188 31.112 32.500 -0.333 0.000 0.714 84 K HN 0.241 nan 8.250 nan 0.000 0.443 85 V N 1.692 121.556 119.914 -0.084 0.000 2.343 85 V HA -0.256 3.876 4.120 0.020 0.000 0.247 85 V C 2.548 178.594 176.094 -0.079 0.000 1.051 85 V CA 2.004 64.288 62.300 -0.027 0.000 1.036 85 V CB -0.817 31.014 31.823 0.014 0.000 0.654 85 V HN 0.351 nan 8.190 nan 0.000 0.451 86 A N -0.683 122.078 122.820 -0.098 0.000 1.877 86 A HA -0.232 4.100 4.320 0.020 0.000 0.216 86 A C 2.247 179.747 177.584 -0.139 0.000 1.186 86 A CA 2.216 54.198 52.037 -0.091 0.000 0.620 86 A CB -0.468 18.486 19.000 -0.078 0.000 0.822 86 A HN 0.484 nan 8.150 nan 0.000 0.443 87 M N -0.775 118.685 119.600 -0.232 0.000 2.117 87 M HA -0.126 4.367 4.480 0.020 0.000 0.262 87 M C 2.147 178.085 176.300 -0.602 0.000 1.065 87 M CA 1.305 56.382 55.300 -0.371 0.000 1.114 87 M CB -0.474 31.863 32.600 -0.438 0.000 1.361 87 M HN 0.271 nan 8.290 nan 0.000 0.408 88 V N 1.012 120.565 119.914 -0.601 0.000 2.295 88 V HA -0.269 3.864 4.120 0.020 0.000 0.246 88 V C 2.055 178.093 176.094 -0.093 0.000 1.049 88 V CA 1.743 63.769 62.300 -0.457 0.000 1.024 88 V CB -0.833 30.890 31.823 -0.166 0.000 0.648 88 V HN 0.488 nan 8.190 nan 0.000 0.447 89 N N 0.202 118.873 118.700 -0.049 0.000 2.188 89 N HA -0.185 4.568 4.740 0.020 0.000 0.184 89 N C 1.899 177.433 175.510 0.039 0.000 1.018 89 N CA 1.467 54.534 53.050 0.027 0.000 0.858 89 N CB -0.251 38.246 38.487 0.017 0.000 0.989 89 N HN 0.533 nan 8.380 nan 0.000 0.426 90 K N 0.203 120.608 120.400 0.009 0.000 2.057 90 K HA -0.180 4.152 4.320 0.020 0.000 0.207 90 K C 2.056 178.728 176.600 0.119 0.000 1.049 90 K CA 0.945 57.257 56.287 0.042 0.000 0.931 90 K CB -0.235 32.282 32.500 0.027 0.000 0.714 90 K HN 0.082 nan 8.250 nan 0.000 0.440 91 Y N 0.830 121.137 120.300 0.011 0.000 2.242 91 Y HA -0.098 4.436 4.550 -0.027 0.000 0.291 91 Y C 1.973 178.049 175.900 0.293 0.000 1.137 91 Y CA 1.203 59.399 58.100 0.159 0.000 1.181 91 Y CB -0.381 38.191 38.460 0.186 0.000 0.989 91 Y HN 0.193 nan 8.280 nan 0.000 0.527 92 A N 0.476 123.458 122.820 0.271 0.000 1.873 92 A HA -0.126 4.206 4.320 0.020 0.000 0.215 92 A C 2.254 179.818 177.584 -0.034 0.000 1.186 92 A CA 1.399 53.578 52.037 0.236 0.000 0.616 92 A CB -0.378 18.799 19.000 0.295 0.000 0.823 92 A HN 0.319 nan 8.150 nan 0.000 0.442 93 R N 0.317 120.809 120.500 -0.013 0.000 2.075 93 R HA -0.084 4.268 4.340 0.020 0.000 0.232 93 R C 1.687 177.916 176.300 -0.118 0.000 1.126 93 R CA 1.458 57.519 56.100 -0.065 0.000 0.963 93 R CB -0.982 29.303 30.300 -0.026 0.000 0.858 93 R HN 0.726 nan 8.270 nan 0.000 0.435 94 E N 0.558 120.703 120.200 -0.092 0.000 2.333 94 E HA -0.078 4.284 4.350 0.020 0.000 0.198 94 E C 0.730 177.216 176.600 -0.191 0.000 1.007 94 E CA 0.539 56.879 56.400 -0.099 0.000 0.845 94 E CB -0.006 29.675 29.700 -0.031 0.000 0.766 94 E HN 0.326 nan 8.360 nan 0.000 0.507 95 N N 0.899 119.409 118.700 -0.318 0.000 2.234 95 N HA -0.017 4.735 4.740 0.020 0.000 0.227 95 N C -0.849 174.178 175.510 -0.804 0.000 1.151 95 N CA 0.171 52.915 53.050 -0.510 0.000 0.865 95 N CB 0.743 38.887 38.487 -0.572 0.000 1.066 95 N HN 0.068 nan 8.380 nan 0.000 0.515 96 E N 0.751 120.648 120.200 -0.506 0.000 2.297 96 E HA -0.210 4.152 4.350 0.020 0.000 0.228 96 E C -0.730 175.546 176.600 -0.542 0.000 1.213 96 E CA 0.960 57.105 56.400 -0.426 0.000 0.712 96 E CB -2.040 27.464 29.700 -0.326 0.000 1.202 96 E HN 0.487 nan 8.360 nan 0.000 0.376 97 H N -0.630 118.293 119.070 -0.246 0.000 2.622 97 H HA 0.264 4.825 4.556 0.008 0.000 0.363 97 H C -1.649 173.632 175.328 -0.079 0.000 1.151 97 H CA -2.275 53.646 56.048 -0.210 0.000 1.184 97 H CB 1.649 31.160 29.762 -0.419 0.000 1.643 97 H HN -0.126 nan 8.280 nan 0.000 0.531 98 P HA -0.004 nan 4.420 nan 0.000 0.253 98 P C 0.482 177.850 177.300 0.113 0.000 1.260 98 P CA -0.280 62.880 63.100 0.099 0.000 0.800 98 P CB 0.262 32.036 31.700 0.123 0.000 1.162 99 L N 1.171 122.482 121.223 0.148 0.000 2.667 99 L HA -0.008 4.344 4.340 0.020 0.000 0.278 99 L C -0.149 176.805 176.870 0.139 0.000 1.217 99 L CA 0.335 55.274 54.840 0.165 0.000 0.935 99 L CB -0.453 41.769 42.059 0.273 0.000 1.193 99 L HN -0.123 nan 8.230 nan 0.000 0.493 100 L N 7.061 128.349 121.223 0.109 0.000 2.287 100 L HA 0.433 4.786 4.340 0.020 0.000 0.287 100 L C -0.706 176.219 176.870 0.092 0.000 1.022 100 L CA 0.027 54.921 54.840 0.089 0.000 0.814 100 L CB 1.175 43.275 42.059 0.068 0.000 1.217 100 L HN 0.838 nan 8.230 nan 0.000 0.420 101 C N 3.975 123.331 119.300 0.094 0.000 2.382 101 C HA 0.888 5.360 4.460 0.020 0.000 0.327 101 C C 0.174 175.215 174.990 0.085 0.000 1.250 101 C CA -0.007 59.073 59.018 0.104 0.000 1.707 101 C CB 0.944 28.761 27.740 0.130 0.000 2.272 101 C HN 0.985 nan 8.230 nan 0.000 0.506 102 T N 4.214 118.824 114.554 0.093 0.000 2.864 102 T HA 0.728 5.090 4.350 0.020 0.000 0.299 102 T C -1.385 173.378 174.700 0.107 0.000 1.166 102 T CA -0.472 61.677 62.100 0.082 0.000 1.007 102 T CB 1.237 70.146 68.868 0.069 0.000 1.219 102 T HN 0.897 nan 8.240 nan 0.000 0.506 103 L N 0.502 121.789 121.223 0.107 0.000 2.319 103 L HA 0.933 5.285 4.340 0.020 0.000 0.267 103 L C -0.429 176.554 176.870 0.188 0.000 1.011 103 L CA -0.791 54.146 54.840 0.161 0.000 0.818 103 L CB 1.314 43.469 42.059 0.160 0.000 1.316 103 L HN 0.713 nan 8.230 nan 0.000 0.432 104 E N 0.480 120.820 120.200 0.234 0.000 2.275 104 E HA 0.324 4.686 4.350 0.020 0.000 0.270 104 E C -1.398 175.284 176.600 0.137 0.000 0.882 104 E CA -0.911 55.590 56.400 0.168 0.000 0.758 104 E CB 2.039 31.791 29.700 0.087 0.000 1.195 104 E HN 0.709 nan 8.360 nan 0.000 0.419 105 K N 2.382 122.775 120.400 -0.012 0.000 2.416 105 K HA 0.286 4.618 4.320 0.020 0.000 0.283 105 K C -0.248 176.200 176.600 -0.253 0.000 1.037 105 K CA -0.014 56.002 56.287 -0.452 0.000 0.995 105 K CB 0.647 32.904 32.500 -0.404 0.000 0.938 105 K HN 0.503 nan 8.250 nan 0.000 0.475 106 A N 0.000 122.653 122.820 -0.279 0.000 2.254 106 A HA 0.000 4.332 4.320 0.020 0.000 0.244 106 A CA 0.000 51.953 52.037 -0.140 0.000 0.836 106 A CB 0.000 18.935 19.000 -0.108 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486