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 1mrx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PFNVIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.852 120.662 119.800 0.017 0.000 2.309 2 Q HA 0.657 4.996 4.340 -0.001 0.000 0.270 2 Q C -1.429 174.581 176.000 0.017 0.000 1.023 2 Q CA -0.450 55.362 55.803 0.014 0.000 0.758 2 Q CB 0.839 29.588 28.738 0.019 0.000 1.247 2 Q HN 0.369 nan 8.270 nan 0.000 0.455 3 I N 4.241 124.815 120.570 0.006 0.000 2.330 3 I HA 0.266 4.436 4.170 -0.001 0.000 0.289 3 I C 0.518 176.632 176.117 -0.006 0.000 1.001 3 I CA -0.703 60.602 61.300 0.008 0.000 1.193 3 I CB 1.601 39.601 38.000 0.000 0.000 1.345 3 I HN 0.671 nan 8.210 nan 0.000 0.461 4 T N 3.804 118.365 114.554 0.012 0.000 2.828 4 T HA 0.390 4.740 4.350 -0.001 0.000 0.290 4 T C 0.524 175.184 174.700 -0.067 0.000 1.019 4 T CA -0.580 61.496 62.100 -0.040 0.000 1.031 4 T CB 1.276 70.169 68.868 0.041 0.000 1.001 4 T HN 0.461 nan 8.240 nan 0.000 0.531 5 L N 0.268 121.372 121.223 -0.200 0.000 2.928 5 L HA 0.308 4.648 4.340 -0.001 0.000 0.246 5 L C 1.203 177.999 176.870 -0.124 0.000 1.239 5 L CA -0.547 54.199 54.840 -0.158 0.000 1.035 5 L CB -0.381 41.562 42.059 -0.193 0.000 1.360 5 L HN 0.782 nan 8.230 nan 0.000 0.529 6 W N 1.774 123.062 121.300 -0.020 0.000 2.374 6 W HA -0.134 4.526 4.660 -0.001 0.000 0.288 6 W C 1.380 177.887 176.519 -0.019 0.000 1.218 6 W CA 0.570 57.904 57.345 -0.018 0.000 1.245 6 W CB 0.259 29.712 29.460 -0.012 0.000 1.126 6 W HN 0.164 nan 8.180 nan 0.000 0.545 7 K N -0.655 119.868 120.400 0.204 0.000 2.439 7 K HA 0.535 4.854 4.320 -0.001 0.000 0.260 7 K C -0.499 176.133 176.600 0.052 0.000 1.032 7 K CA -1.081 55.273 56.287 0.112 0.000 0.882 7 K CB 0.863 33.426 32.500 0.104 0.000 1.420 7 K HN -0.294 nan 8.250 nan 0.000 0.455 8 R N 1.432 121.950 120.500 0.029 0.000 2.538 8 R HA 0.053 4.392 4.340 -0.001 0.000 0.282 8 R C -1.885 174.424 176.300 0.015 0.000 1.009 8 R CA -1.027 55.074 56.100 0.002 0.000 1.063 8 R CB -0.053 30.245 30.300 -0.004 0.000 0.945 8 R HN 0.454 nan 8.270 nan 0.000 0.414 9 P HA 0.056 nan 4.420 nan 0.000 0.238 9 P C -0.728 176.581 177.300 0.014 0.000 1.794 9 P CA 0.157 63.260 63.100 0.005 0.000 1.088 9 P CB 0.152 31.844 31.700 -0.013 0.000 1.923 10 L N 3.074 124.315 121.223 0.030 0.000 2.326 10 L HA 0.506 4.846 4.340 -0.001 0.000 0.278 10 L C 0.883 177.772 176.870 0.031 0.000 1.092 10 L CA -0.755 54.109 54.840 0.041 0.000 0.810 10 L CB 1.435 43.529 42.059 0.058 0.000 1.153 10 L HN 0.125 nan 8.230 nan 0.000 0.439 11 V N -0.913 119.018 119.914 0.029 0.000 3.078 11 V HA 0.590 4.710 4.120 -0.001 0.000 0.311 11 V C -0.217 175.891 176.094 0.023 0.000 1.138 11 V CA -0.649 61.665 62.300 0.024 0.000 1.007 11 V CB 1.890 33.723 31.823 0.017 0.000 1.045 11 V HN 0.642 nan 8.190 nan 0.000 0.432 12 T N 4.317 118.884 114.554 0.022 0.000 2.845 12 T HA 0.729 5.079 4.350 -0.001 0.000 0.288 12 T C -0.051 174.660 174.700 0.018 0.000 0.980 12 T CA 0.056 62.167 62.100 0.018 0.000 1.071 12 T CB 0.631 69.509 68.868 0.016 0.000 0.941 12 T HN 0.972 nan 8.240 nan 0.000 0.487 13 I N -0.400 120.178 120.570 0.013 0.000 2.892 13 I HA 0.754 4.923 4.170 -0.001 0.000 0.306 13 I C -0.729 175.392 176.117 0.006 0.000 1.078 13 I CA -1.324 59.984 61.300 0.013 0.000 1.032 13 I CB 2.301 40.307 38.000 0.011 0.000 1.229 13 I HN 0.352 nan 8.210 nan 0.000 0.435 14 K N 5.275 125.679 120.400 0.006 0.000 2.358 14 K HA 0.707 5.026 4.320 -0.001 0.000 0.260 14 K C -1.728 174.868 176.600 -0.006 0.000 0.956 14 K CA -0.650 55.636 56.287 -0.001 0.000 0.834 14 K CB 1.836 34.337 32.500 0.002 0.000 1.102 14 K HN 0.817 nan 8.250 nan 0.000 0.431 15 I N 2.760 123.320 120.570 -0.017 0.000 2.644 15 I HA 0.351 4.521 4.170 -0.001 0.000 0.291 15 I C 0.245 176.337 176.117 -0.042 0.000 1.180 15 I CA -0.039 61.245 61.300 -0.028 0.000 1.040 15 I CB 1.793 39.773 38.000 -0.032 0.000 1.255 15 I HN 0.873 nan 8.210 nan 0.000 0.422 16 G N 4.712 113.484 108.800 -0.047 0.000 2.283 16 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.280 16 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.280 16 G C 1.042 175.917 174.900 -0.041 0.000 1.029 16 G CA 0.580 45.646 45.100 -0.057 0.000 0.840 16 G HN 2.100 nan 8.290 nan 0.000 0.505 17 G N -2.136 106.647 108.800 -0.028 0.000 2.189 17 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.267 17 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.267 17 G C 0.285 175.171 174.900 -0.022 0.000 0.975 17 G CA 1.327 46.414 45.100 -0.021 0.000 0.644 17 G HN 1.136 nan 8.290 nan 0.000 0.537 18 Q N -0.894 118.890 119.800 -0.027 0.000 2.297 18 Q HA 0.773 5.113 4.340 -0.001 0.000 0.268 18 Q C -0.091 175.897 176.000 -0.020 0.000 1.045 18 Q CA -0.840 54.947 55.803 -0.026 0.000 0.861 18 Q CB 1.932 30.649 28.738 -0.034 0.000 1.344 18 Q HN 0.282 nan 8.270 nan 0.000 0.452 19 L N 1.543 122.756 121.223 -0.017 0.000 2.317 19 L HA 0.578 4.918 4.340 -0.001 0.000 0.281 19 L C -0.537 176.325 176.870 -0.014 0.000 1.024 19 L CA -0.419 54.414 54.840 -0.012 0.000 0.810 19 L CB 1.351 43.405 42.059 -0.008 0.000 1.240 19 L HN 0.465 nan 8.230 nan 0.000 0.427 20 K N 1.665 122.059 120.400 -0.010 0.000 2.536 20 K HA 0.341 4.660 4.320 -0.001 0.000 0.269 20 K C -1.387 175.212 176.600 -0.001 0.000 0.965 20 K CA -0.842 55.438 56.287 -0.012 0.000 0.860 20 K CB 2.885 35.375 32.500 -0.017 0.000 1.423 20 K HN 0.459 nan 8.250 nan 0.000 0.438 21 E N 1.149 121.349 120.200 0.000 0.000 2.227 21 E HA 0.581 4.931 4.350 -0.001 0.000 0.282 21 E C -1.526 175.092 176.600 0.030 0.000 1.015 21 E CA -0.555 55.854 56.400 0.016 0.000 0.823 21 E CB 1.256 30.966 29.700 0.017 0.000 1.081 21 E HN 0.595 nan 8.360 nan 0.000 0.396 22 A N 4.040 126.883 122.820 0.040 0.000 2.498 22 A HA 0.499 4.819 4.320 -0.001 0.000 0.298 22 A C -1.698 175.918 177.584 0.054 0.000 1.075 22 A CA -0.802 51.266 52.037 0.051 0.000 0.714 22 A CB 1.346 20.365 19.000 0.031 0.000 1.299 22 A HN 0.585 nan 8.150 nan 0.000 0.407 23 L N 1.730 122.990 121.223 0.062 0.000 2.265 23 L HA 0.463 4.803 4.340 -0.001 0.000 0.288 23 L C -0.530 176.345 176.870 0.007 0.000 1.058 23 L CA -0.205 54.655 54.840 0.034 0.000 0.809 23 L CB 0.531 42.605 42.059 0.025 0.000 1.179 23 L HN 0.590 nan 8.230 nan 0.000 0.429 24 L N 5.106 126.326 121.223 -0.005 0.000 2.407 24 L HA 0.200 4.539 4.340 -0.001 0.000 0.282 24 L C -0.381 176.473 176.870 -0.027 0.000 1.110 24 L CA 0.021 54.852 54.840 -0.016 0.000 0.863 24 L CB 0.111 42.157 42.059 -0.021 0.000 1.207 24 L HN 0.593 nan 8.230 nan 0.000 0.454 25 D N 1.878 122.262 120.400 -0.026 0.000 2.461 25 D HA 0.109 4.749 4.640 -0.001 0.000 0.240 25 D C 1.200 177.479 176.300 -0.035 0.000 1.094 25 D CA -0.437 53.541 54.000 -0.037 0.000 0.868 25 D CB 1.410 42.189 40.800 -0.035 0.000 1.062 25 D HN 0.539 nan 8.370 nan 0.000 0.530 26 T N -0.156 114.374 114.554 -0.041 0.000 3.035 26 T HA 0.023 4.372 4.350 -0.001 0.000 0.268 26 T C 1.761 176.439 174.700 -0.037 0.000 1.109 26 T CA 0.704 62.782 62.100 -0.036 0.000 1.119 26 T CB 0.041 68.886 68.868 -0.039 0.000 0.900 26 T HN 0.304 nan 8.240 nan 0.000 0.503 27 G N 0.874 109.646 108.800 -0.046 0.000 2.712 27 G HA2 0.446 4.406 3.960 -0.001 0.000 0.212 27 G HA3 0.446 4.406 3.960 -0.001 0.000 0.212 27 G C 0.563 175.438 174.900 -0.042 0.000 1.142 27 G CA 0.066 45.137 45.100 -0.047 0.000 0.789 27 G HN 0.815 nan 8.290 nan 0.000 0.535 28 A N 0.662 123.460 122.820 -0.036 0.000 2.276 28 A HA 0.493 4.813 4.320 -0.001 0.000 0.300 28 A C 0.772 178.345 177.584 -0.018 0.000 1.235 28 A CA -0.430 51.590 52.037 -0.029 0.000 0.867 28 A CB 0.644 19.629 19.000 -0.024 0.000 1.137 28 A HN 0.086 nan 8.150 nan 0.000 0.527 29 D N 1.059 121.450 120.400 -0.015 0.000 2.149 29 D HA -0.047 4.593 4.640 -0.001 0.000 0.201 29 D C -0.020 176.282 176.300 0.004 0.000 0.972 29 D CA 1.373 55.370 54.000 -0.004 0.000 0.835 29 D CB 0.237 41.037 40.800 -0.000 0.000 0.966 29 D HN 0.621 nan 8.370 nan 0.000 0.476 30 D N -0.196 120.206 120.400 0.005 0.000 2.392 30 D HA 0.253 4.893 4.640 -0.001 0.000 0.246 30 D C -0.266 176.043 176.300 0.014 0.000 1.013 30 D CA -0.280 53.729 54.000 0.016 0.000 0.993 30 D CB 1.489 42.303 40.800 0.024 0.000 1.219 30 D HN -0.276 nan 8.370 nan 0.000 0.538 31 T N 0.615 115.183 114.554 0.023 0.000 2.749 31 T HA 0.424 4.774 4.350 -0.001 0.000 0.287 31 T C -0.164 174.553 174.700 0.029 0.000 0.970 31 T CA -0.509 61.604 62.100 0.022 0.000 0.980 31 T CB 0.815 69.697 68.868 0.023 0.000 0.924 31 T HN 0.040 nan 8.240 nan 0.000 0.456 32 V N 5.568 125.497 119.914 0.025 0.000 2.487 32 V HA 0.547 4.667 4.120 -0.001 0.000 0.298 32 V C -0.449 175.659 176.094 0.023 0.000 1.028 32 V CA -0.950 61.366 62.300 0.028 0.000 0.860 32 V CB 1.554 33.392 31.823 0.026 0.000 0.991 32 V HN 0.708 nan 8.190 nan 0.000 0.427 33 I N 3.357 123.935 120.570 0.013 0.000 2.646 33 I HA 0.435 4.605 4.170 -0.001 0.000 0.299 33 I C 0.571 176.679 176.117 -0.013 0.000 1.036 33 I CA -0.690 60.608 61.300 -0.003 0.000 1.074 33 I CB 2.158 40.145 38.000 -0.021 0.000 1.258 33 I HN 0.863 nan 8.210 nan 0.000 0.430 34 E N 4.207 124.393 120.200 -0.023 0.000 2.422 34 E HA 0.046 4.396 4.350 -0.001 0.000 0.260 34 E C -0.560 176.012 176.600 -0.046 0.000 1.108 34 E CA -0.546 55.834 56.400 -0.034 0.000 0.943 34 E CB 0.593 30.264 29.700 -0.048 0.000 0.961 34 E HN 0.310 nan 8.360 nan 0.000 0.443 35 E N 1.505 121.676 120.200 -0.049 0.000 2.765 35 E HA -0.059 4.290 4.350 -0.001 0.000 0.256 35 E C 0.139 176.697 176.600 -0.069 0.000 0.935 35 E CA 0.969 57.333 56.400 -0.060 0.000 0.954 35 E CB -0.037 29.630 29.700 -0.055 0.000 0.908 35 E HN 0.532 nan 8.360 nan 0.000 0.500 36 M N -0.571 118.975 119.600 -0.090 0.000 2.732 36 M HA 0.329 4.809 4.480 -0.001 0.000 0.272 36 M C -0.777 175.441 176.300 -0.137 0.000 1.203 36 M CA -0.878 54.362 55.300 -0.100 0.000 0.841 36 M CB 1.917 34.456 32.600 -0.102 0.000 1.685 36 M HN 0.102 nan 8.290 nan 0.000 0.492 37 S N 1.228 116.853 115.700 -0.123 0.000 2.537 37 S HA 0.797 5.267 4.470 -0.001 0.000 0.275 37 S C -1.023 173.449 174.600 -0.213 0.000 1.272 37 S CA -0.554 57.565 58.200 -0.134 0.000 1.050 37 S CB 0.329 63.487 63.200 -0.070 0.000 0.961 37 S HN 0.606 nan 8.310 nan 0.000 0.496 38 L N 4.890 125.916 121.223 -0.328 0.000 2.422 38 L HA 0.529 4.868 4.340 -0.001 0.000 0.264 38 L C -2.349 174.411 176.870 -0.184 0.000 0.984 38 L CA -2.136 52.447 54.840 -0.428 0.000 0.819 38 L CB 2.456 43.927 42.059 -0.981 0.000 1.330 38 L HN 0.523 nan 8.230 nan 0.000 0.410 39 P HA 0.536 nan 4.420 nan 0.000 0.276 39 P C -0.194 177.234 177.300 0.213 0.000 1.244 39 P CA 0.104 63.256 63.100 0.086 0.000 0.801 39 P CB 1.050 32.777 31.700 0.045 0.000 1.006 40 G N -0.163 108.769 108.800 0.221 0.000 2.710 40 G HA2 0.015 3.975 3.960 -0.001 0.000 0.668 40 G HA3 0.015 3.975 3.960 -0.001 0.000 0.668 40 G C -0.862 174.210 174.900 0.286 0.000 1.320 40 G CA -0.803 44.435 45.100 0.231 0.000 0.860 40 G HN 0.730 nan 8.290 nan 0.000 0.538 41 R N -0.067 120.524 120.500 0.152 0.000 2.546 41 R HA 0.820 5.159 4.340 -0.001 0.000 0.266 41 R C 0.291 176.574 176.300 -0.028 0.000 1.086 41 R CA -0.240 55.878 56.100 0.029 0.000 1.160 41 R CB 0.490 30.743 30.300 -0.079 0.000 1.138 41 R HN 1.260 nan 8.270 nan 0.000 0.567 42 W N 1.026 122.151 121.300 -0.292 0.000 3.075 42 W HA 0.522 5.183 4.660 0.001 0.000 0.334 42 W C -1.597 174.770 176.519 -0.253 0.000 1.243 42 W CA -1.016 56.051 57.345 -0.463 0.000 1.170 42 W CB 0.515 29.367 29.460 -1.014 0.000 1.452 42 W HN 0.610 nan 8.180 nan 0.000 0.572 43 K N 0.668 121.102 120.400 0.057 0.000 2.469 43 K HA 0.635 4.954 4.320 -0.001 0.000 0.254 43 K C -3.058 173.693 176.600 0.251 0.000 0.939 43 K CA -1.882 54.402 56.287 -0.005 0.000 0.812 43 K CB 2.585 35.049 32.500 -0.061 0.000 1.301 43 K HN -0.095 nan 8.250 nan 0.000 0.433 44 P HA 0.077 nan 4.420 nan 0.000 0.269 44 P C -1.302 176.078 177.300 0.134 0.000 1.215 44 P CA -0.253 62.991 63.100 0.241 0.000 0.780 44 P CB 0.551 32.367 31.700 0.192 0.000 0.898 45 K N 1.520 121.992 120.400 0.119 0.000 2.568 45 K HA 0.510 4.829 4.320 -0.001 0.000 0.273 45 K C -1.582 175.082 176.600 0.106 0.000 0.951 45 K CA -0.646 55.700 56.287 0.098 0.000 0.854 45 K CB 1.211 33.767 32.500 0.093 0.000 1.424 45 K HN 0.286 nan 8.250 nan 0.000 0.427 46 M N 5.127 124.801 119.600 0.123 0.000 2.243 46 M HA 0.453 4.932 4.480 -0.001 0.000 0.324 46 M C -0.462 176.004 176.300 0.276 0.000 1.031 46 M CA -0.742 54.671 55.300 0.188 0.000 0.949 46 M CB 1.042 33.730 32.600 0.147 0.000 1.615 46 M HN 0.603 nan 8.290 nan 0.000 0.430 47 I N -0.225 120.500 120.570 0.258 0.000 2.608 47 I HA 1.016 5.186 4.170 -0.001 0.000 0.295 47 I C -0.212 175.799 176.117 -0.176 0.000 1.049 47 I CA -0.767 60.599 61.300 0.109 0.000 1.063 47 I CB 2.382 40.398 38.000 0.026 0.000 1.248 47 I HN 0.644 nan 8.210 nan 0.000 0.424 48 G N 2.372 110.743 108.800 -0.715 0.000 2.571 48 G HA2 0.790 4.749 3.960 -0.001 0.000 0.304 48 G HA3 0.790 4.749 3.960 -0.001 0.000 0.304 48 G C -0.799 173.693 174.900 -0.679 0.000 1.314 48 G CA -0.488 43.778 45.100 -1.390 0.000 0.975 48 G HN 1.111 nan 8.290 nan 0.000 0.485 49 G N -0.112 108.410 108.800 -0.463 0.000 2.896 49 G HA2 0.451 4.410 3.960 -0.001 0.000 0.247 49 G HA3 0.451 4.410 3.960 -0.001 0.000 0.247 49 G C -0.779 174.019 174.900 -0.171 0.000 1.187 49 G CA -0.772 44.180 45.100 -0.248 0.000 0.837 49 G HN 0.577 nan 8.290 nan 0.000 0.559 50 I N 2.087 122.593 120.570 -0.107 0.000 2.668 50 I HA 0.300 4.469 4.170 -0.001 0.000 0.285 50 I C 1.640 177.727 176.117 -0.049 0.000 1.168 50 I CA 2.143 63.403 61.300 -0.067 0.000 1.424 50 I CB -0.022 37.944 38.000 -0.057 0.000 1.377 50 I HN 1.377 nan 8.210 nan 0.000 0.560 51 G N 4.180 112.965 108.800 -0.025 0.000 2.194 51 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.236 51 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.236 51 G C 0.592 175.506 174.900 0.023 0.000 0.987 51 G CA 0.030 45.131 45.100 0.001 0.000 0.635 51 G HN 1.577 nan 8.290 nan 0.000 0.520 52 G N -1.288 107.514 108.800 0.002 0.000 2.384 52 G HA2 0.375 4.334 3.960 -0.001 0.000 0.204 52 G HA3 0.375 4.334 3.960 -0.001 0.000 0.204 52 G C -0.486 174.420 174.900 0.010 0.000 1.237 52 G CA -0.110 45.048 45.100 0.098 0.000 1.060 52 G HN 1.137 nan 8.290 nan 0.000 0.514 53 F N 0.682 120.639 119.950 0.012 0.000 2.523 53 F HA 0.851 5.377 4.527 -0.001 0.000 0.329 53 F C 1.010 176.819 175.800 0.015 0.000 1.061 53 F CA -0.434 57.574 58.000 0.014 0.000 0.967 53 F CB 1.787 40.795 39.000 0.014 0.000 1.218 53 F HN 0.680 nan 8.300 nan 0.000 0.480 54 I N -0.938 119.756 120.570 0.206 0.000 2.865 54 I HA 0.560 4.729 4.170 -0.001 0.000 0.302 54 I C -1.216 174.976 176.117 0.125 0.000 1.140 54 I CA -1.128 60.246 61.300 0.125 0.000 1.021 54 I CB 2.315 40.356 38.000 0.068 0.000 1.233 54 I HN 0.484 nan 8.210 nan 0.000 0.427 55 K N 4.202 124.655 120.400 0.088 0.000 2.156 55 K HA 0.724 5.043 4.320 -0.001 0.000 0.271 55 K C -0.862 175.769 176.600 0.052 0.000 0.995 55 K CA -0.554 55.780 56.287 0.078 0.000 0.890 55 K CB 1.654 34.193 32.500 0.065 0.000 1.073 55 K HN 0.711 nan 8.250 nan 0.000 0.454 56 V N 0.460 120.407 119.914 0.056 0.000 3.167 56 V HA 0.635 4.754 4.120 -0.001 0.000 0.310 56 V C -1.136 174.974 176.094 0.026 0.000 1.207 56 V CA -1.280 61.037 62.300 0.029 0.000 1.059 56 V CB 1.804 33.654 31.823 0.045 0.000 1.079 56 V HN 0.797 nan 8.190 nan 0.000 0.446 57 R N 1.346 121.833 120.500 -0.022 0.000 2.338 57 R HA 0.481 4.820 4.340 -0.001 0.000 0.317 57 R C -0.758 175.579 176.300 0.061 0.000 0.968 57 R CA -0.458 55.607 56.100 -0.060 0.000 0.849 57 R CB 1.892 31.896 30.300 -0.492 0.000 1.128 57 R HN 0.896 nan 8.270 nan 0.000 0.448 58 Q N 3.575 123.429 119.800 0.090 0.000 2.322 58 Q HA 0.188 4.527 4.340 -0.001 0.000 0.256 58 Q C -1.423 174.601 176.000 0.041 0.000 0.960 58 Q CA -0.318 55.547 55.803 0.103 0.000 0.934 58 Q CB 0.642 29.436 28.738 0.093 0.000 1.200 58 Q HN 0.500 nan 8.270 nan 0.000 0.435 59 Y N 2.422 122.794 120.300 0.120 0.000 2.377 59 Y HA 0.339 4.888 4.550 -0.001 0.000 0.339 59 Y C -0.119 175.829 175.900 0.080 0.000 1.011 59 Y CA -0.704 57.468 58.100 0.120 0.000 1.093 59 Y CB 1.582 40.094 38.460 0.088 0.000 1.201 59 Y HN 0.605 nan 8.280 nan 0.000 0.455 60 D N 1.619 122.143 120.400 0.207 0.000 2.326 60 D HA 0.205 4.844 4.640 -0.001 0.000 0.248 60 D C -0.474 175.896 176.300 0.117 0.000 1.001 60 D CA -0.483 53.596 54.000 0.131 0.000 0.961 60 D CB 1.291 42.143 40.800 0.086 0.000 1.183 60 D HN 0.581 nan 8.370 nan 0.000 0.502 61 Q N -0.227 119.622 119.800 0.082 0.000 2.451 61 Q HA -0.170 4.170 4.340 -0.001 0.000 0.305 61 Q C -0.494 175.544 176.000 0.064 0.000 1.345 61 Q CA 0.393 56.234 55.803 0.064 0.000 0.854 61 Q CB -0.921 27.851 28.738 0.057 0.000 1.162 61 Q HN 0.339 nan 8.270 nan 0.000 0.440 62 I N 1.163 121.771 120.570 0.064 0.000 2.353 62 I HA 0.322 4.492 4.170 -0.001 0.000 0.293 62 I C 0.882 177.015 176.117 0.028 0.000 0.992 62 I CA -0.559 60.766 61.300 0.042 0.000 1.268 62 I CB 1.032 39.053 38.000 0.035 0.000 1.387 62 I HN 0.179 nan 8.210 nan 0.000 0.478 63 I N 6.841 127.422 120.570 0.018 0.000 2.428 63 I HA 0.323 4.493 4.170 -0.001 0.000 0.289 63 I C -0.325 175.798 176.117 0.010 0.000 1.019 63 I CA -0.334 60.976 61.300 0.016 0.000 1.351 63 I CB 1.076 39.085 38.000 0.014 0.000 1.412 63 I HN 0.321 nan 8.210 nan 0.000 0.513 64 I N 5.009 125.589 120.570 0.016 0.000 2.686 64 I HA 0.267 4.436 4.170 -0.001 0.000 0.295 64 I C -0.318 175.815 176.117 0.026 0.000 1.114 64 I CA -0.429 60.880 61.300 0.015 0.000 1.038 64 I CB 2.075 40.083 38.000 0.014 0.000 1.238 64 I HN 0.503 nan 8.210 nan 0.000 0.420 65 E N 6.105 126.319 120.200 0.025 0.000 2.133 65 E HA 0.615 4.964 4.350 -0.001 0.000 0.274 65 E C -1.449 175.178 176.600 0.046 0.000 0.930 65 E CA -0.410 56.012 56.400 0.037 0.000 0.770 65 E CB 1.071 30.786 29.700 0.025 0.000 1.104 65 E HN 0.513 nan 8.360 nan 0.000 0.403 66 I N 4.560 125.174 120.570 0.074 0.000 2.439 66 I HA 0.168 4.337 4.170 -0.001 0.000 0.283 66 I C -0.154 176.035 176.117 0.121 0.000 1.023 66 I CA -0.904 60.436 61.300 0.067 0.000 1.100 66 I CB 1.389 39.409 38.000 0.033 0.000 1.238 66 I HN 0.736 nan 8.210 nan 0.000 0.445 67 C N 5.350 124.708 119.300 0.098 0.000 4.028 67 C HA -0.165 4.295 4.460 -0.001 0.000 0.300 67 C C 1.619 176.741 174.990 0.219 0.000 1.399 67 C CA 0.776 59.872 59.018 0.130 0.000 2.051 67 C CB -2.557 25.247 27.740 0.106 0.000 1.318 67 C HN 1.303 nan 8.230 nan 0.000 0.696 68 G N -1.092 107.781 108.800 0.122 0.000 2.176 68 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.253 68 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.253 68 G C -0.342 174.516 174.900 -0.071 0.000 0.979 68 G CA 0.654 45.766 45.100 0.020 0.000 0.641 68 G HN 0.893 nan 8.290 nan 0.000 0.530 69 H N 0.719 119.792 119.070 0.005 0.000 2.504 69 H HA 0.581 5.136 4.556 -0.001 0.000 0.322 69 H C 0.200 175.531 175.328 0.006 0.000 1.055 69 H CA -0.373 55.678 56.048 0.006 0.000 1.231 69 H CB 1.046 30.812 29.762 0.007 0.000 1.417 69 H HN 0.202 nan 8.280 nan 0.000 0.472 70 K N 2.348 122.798 120.400 0.083 0.000 2.276 70 K HA 0.668 4.987 4.320 -0.001 0.000 0.285 70 K C -0.551 176.086 176.600 0.062 0.000 1.062 70 K CA -0.559 55.761 56.287 0.055 0.000 0.918 70 K CB 1.262 33.776 32.500 0.025 0.000 1.055 70 K HN 0.636 nan 8.250 nan 0.000 0.477 71 A N 3.601 126.452 122.820 0.053 0.000 2.401 71 A HA 0.690 5.009 4.320 -0.001 0.000 0.310 71 A C -1.074 176.530 177.584 0.034 0.000 1.075 71 A CA -0.818 51.245 52.037 0.044 0.000 0.746 71 A CB 0.723 19.748 19.000 0.043 0.000 1.277 71 A HN 0.570 nan 8.150 nan 0.000 0.425 72 I N 0.857 121.446 120.570 0.032 0.000 2.530 72 I HA 0.818 4.987 4.170 -0.001 0.000 0.297 72 I C 0.714 176.851 176.117 0.033 0.000 1.011 72 I CA 0.244 61.562 61.300 0.031 0.000 1.107 72 I CB 2.030 40.048 38.000 0.030 0.000 1.285 72 I HN 1.047 nan 8.210 nan 0.000 0.436 73 G N 2.431 111.254 108.800 0.038 0.000 2.340 73 G HA2 0.387 4.346 3.960 -0.001 0.000 0.299 73 G HA3 0.387 4.346 3.960 -0.001 0.000 0.299 73 G C -1.375 173.558 174.900 0.055 0.000 1.291 73 G CA -0.680 44.445 45.100 0.042 0.000 0.841 73 G HN 0.422 nan 8.290 nan 0.000 0.500 74 T N 0.108 114.697 114.554 0.059 0.000 2.897 74 T HA 0.546 4.895 4.350 -0.001 0.000 0.294 74 T C -0.208 174.540 174.700 0.079 0.000 1.004 74 T CA -0.013 62.135 62.100 0.080 0.000 1.106 74 T CB 1.343 70.255 68.868 0.072 0.000 0.949 74 T HN 0.635 nan 8.240 nan 0.000 0.520 75 V N 4.561 124.541 119.914 0.110 0.000 2.638 75 V HA 0.442 4.561 4.120 -0.001 0.000 0.306 75 V C -0.428 175.750 176.094 0.141 0.000 1.052 75 V CA -0.921 61.435 62.300 0.094 0.000 0.885 75 V CB 1.802 33.658 31.823 0.056 0.000 0.999 75 V HN 0.699 nan 8.190 nan 0.000 0.424 76 L N 4.811 126.095 121.223 0.101 0.000 2.295 76 L HA 0.686 5.026 4.340 -0.001 0.000 0.285 76 L C -0.610 176.309 176.870 0.082 0.000 1.035 76 L CA -0.785 54.121 54.840 0.110 0.000 0.806 76 L CB 1.718 43.823 42.059 0.076 0.000 1.214 76 L HN 0.328 nan 8.230 nan 0.000 0.426 77 V N 2.191 122.164 119.914 0.099 0.000 2.459 77 V HA 0.937 5.057 4.120 -0.001 0.000 0.295 77 V C 0.436 176.530 176.094 0.001 0.000 1.029 77 V CA -0.188 62.132 62.300 0.033 0.000 0.874 77 V CB 1.336 33.170 31.823 0.019 0.000 0.985 77 V HN 1.017 nan 8.190 nan 0.000 0.438 78 G N 4.832 113.625 108.800 -0.012 0.000 2.340 78 G HA2 0.425 4.385 3.960 -0.001 0.000 0.299 78 G HA3 0.425 4.385 3.960 -0.001 0.000 0.299 78 G C -3.092 171.802 174.900 -0.011 0.000 1.291 78 G CA -0.498 44.592 45.100 -0.016 0.000 0.841 78 G HN 0.403 nan 8.290 nan 0.000 0.500 79 P HA 0.171 nan 4.420 nan 0.000 0.225 79 P C 0.213 177.519 177.300 0.011 0.000 1.768 79 P CA 0.343 63.442 63.100 -0.002 0.000 0.943 79 P CB -0.204 31.498 31.700 0.002 0.000 1.936 80 T N 1.328 115.890 114.554 0.013 0.000 2.869 80 T HA 0.275 4.624 4.350 -0.001 0.000 0.295 80 T C -1.328 173.397 174.700 0.041 0.000 0.987 80 T CA -1.642 60.480 62.100 0.036 0.000 1.109 80 T CB 0.626 69.520 68.868 0.045 0.000 0.932 80 T HN -0.008 nan 8.240 nan 0.000 0.518 81 P HA 0.156 nan 4.420 nan 0.000 0.220 81 P C -0.566 176.753 177.300 0.031 0.000 1.148 81 P CA 0.820 63.979 63.100 0.099 0.000 0.803 81 P CB 0.148 31.995 31.700 0.245 0.000 0.782 82 F N -1.509 118.432 119.950 -0.015 0.000 2.601 82 F HA 0.312 4.838 4.527 -0.001 0.000 0.309 82 F C 0.137 175.928 175.800 -0.016 0.000 1.089 82 F CA -1.214 56.777 58.000 -0.015 0.000 0.940 82 F CB 0.937 39.928 39.000 -0.015 0.000 1.273 82 F HN -0.409 nan 8.300 nan 0.000 0.450 83 N N 2.024 120.814 118.700 0.150 0.000 2.470 83 N HA 0.419 5.159 4.740 -0.001 0.000 0.268 83 N C -0.964 174.603 175.510 0.096 0.000 1.136 83 N CA -0.023 53.077 53.050 0.083 0.000 0.961 83 N CB 1.485 39.996 38.487 0.040 0.000 1.067 83 N HN 0.435 nan 8.380 nan 0.000 0.468 84 V N 0.199 120.149 119.914 0.061 0.000 2.588 84 V HA 0.528 4.647 4.120 -0.001 0.000 0.304 84 V C -0.291 175.816 176.094 0.021 0.000 1.042 84 V CA -0.993 61.330 62.300 0.039 0.000 0.877 84 V CB 1.907 33.744 31.823 0.023 0.000 0.996 84 V HN 0.270 nan 8.190 nan 0.000 0.425 85 I N 4.886 125.464 120.570 0.013 0.000 2.301 85 I HA 0.564 4.734 4.170 -0.001 0.000 0.292 85 I C 1.122 177.238 176.117 -0.001 0.000 1.046 85 I CA 0.413 61.717 61.300 0.007 0.000 1.282 85 I CB 0.616 38.617 38.000 0.002 0.000 1.409 85 I HN 0.961 nan 8.210 nan 0.000 0.484 86 G N 5.861 114.662 108.800 0.002 0.000 2.543 86 G HA2 0.323 4.282 3.960 -0.001 0.000 0.290 86 G HA3 0.323 4.282 3.960 -0.001 0.000 0.290 86 G C 0.945 175.843 174.900 -0.003 0.000 1.310 86 G CA -0.506 44.592 45.100 -0.003 0.000 1.025 86 G HN 0.583 nan 8.290 nan 0.000 0.502 87 R N 0.146 120.643 120.500 -0.005 0.000 2.127 87 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 87 R C 2.391 178.693 176.300 0.002 0.000 1.134 87 R CA 1.449 57.546 56.100 -0.004 0.000 0.975 87 R CB -0.195 30.102 30.300 -0.004 0.000 0.865 87 R HN 0.721 nan 8.270 nan 0.000 0.447 88 N N 1.170 119.875 118.700 0.008 0.000 2.272 88 N HA -0.191 4.548 4.740 -0.001 0.000 0.185 88 N C 1.457 176.975 175.510 0.013 0.000 1.014 88 N CA 1.423 54.481 53.050 0.013 0.000 0.870 88 N CB -0.138 38.361 38.487 0.020 0.000 0.975 88 N HN 0.316 nan 8.380 nan 0.000 0.433 89 L N -0.359 120.869 121.223 0.010 0.000 2.500 89 L HA 0.235 4.574 4.340 -0.001 0.000 0.219 89 L C 2.350 179.219 176.870 -0.002 0.000 1.057 89 L CA -0.032 54.814 54.840 0.009 0.000 0.854 89 L CB -0.084 41.982 42.059 0.012 0.000 1.078 89 L HN -0.035 nan 8.230 nan 0.000 0.480 90 L N 0.279 121.497 121.223 -0.009 0.000 2.131 90 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 90 L C 2.792 179.649 176.870 -0.022 0.000 1.092 90 L CA 1.884 56.711 54.840 -0.023 0.000 0.759 90 L CB -0.948 41.097 42.059 -0.023 0.000 0.903 90 L HN 0.449 nan 8.230 nan 0.000 0.435 91 T N -3.640 110.908 114.554 -0.009 0.000 2.777 91 T HA -0.188 4.161 4.350 -0.001 0.000 0.266 91 T C 1.834 176.534 174.700 0.001 0.000 1.040 91 T CA 0.702 62.800 62.100 -0.004 0.000 1.141 91 T CB -0.249 68.621 68.868 0.003 0.000 0.868 91 T HN 0.233 nan 8.240 nan 0.000 0.444 92 Q N 1.560 121.364 119.800 0.007 0.000 2.226 92 Q HA 0.034 4.374 4.340 -0.001 0.000 0.204 92 Q C 2.428 178.444 176.000 0.027 0.000 0.975 92 Q CA 1.239 57.054 55.803 0.020 0.000 0.866 92 Q CB -0.588 28.165 28.738 0.026 0.000 0.915 92 Q HN 0.902 nan 8.270 nan 0.000 0.440 93 I N -3.972 116.594 120.570 -0.006 0.000 3.812 93 I HA 0.362 4.531 4.170 -0.001 0.000 0.320 93 I C 0.763 176.834 176.117 -0.077 0.000 1.276 93 I CA 0.475 61.745 61.300 -0.050 0.000 1.164 93 I CB -0.234 37.648 38.000 -0.196 0.000 1.009 93 I HN 0.104 nan 8.210 nan 0.000 0.431 94 G N 1.794 110.576 108.800 -0.029 0.000 2.246 94 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.273 94 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.273 94 G C 0.138 175.013 174.900 -0.042 0.000 1.055 94 G CA 0.147 45.234 45.100 -0.020 0.000 0.851 94 G HN 0.625 nan 8.290 nan 0.000 0.500 95 C N 1.774 121.041 119.300 -0.054 0.000 2.514 95 C HA 0.863 5.323 4.460 -0.001 0.000 0.392 95 C C 1.095 176.069 174.990 -0.025 0.000 1.294 95 C CA 0.703 59.690 59.018 -0.052 0.000 1.957 95 C CB -0.185 27.518 27.740 -0.061 0.000 2.541 95 C HN 1.135 nan 8.230 nan 0.000 0.569 96 T N 4.530 119.075 114.554 -0.016 0.000 2.883 96 T HA 0.610 4.960 4.350 -0.001 0.000 0.296 96 T C -0.895 173.813 174.700 0.013 0.000 1.117 96 T CA -0.809 61.292 62.100 0.002 0.000 1.006 96 T CB 1.011 69.882 68.868 0.006 0.000 1.191 96 T HN 0.619 nan 8.240 nan 0.000 0.508 97 L N 1.809 123.055 121.223 0.037 0.000 2.309 97 L HA 0.603 4.942 4.340 -0.001 0.000 0.282 97 L C -0.568 176.382 176.870 0.133 0.000 1.036 97 L CA -0.830 54.051 54.840 0.068 0.000 0.806 97 L CB 1.205 43.307 42.059 0.072 0.000 1.220 97 L HN 0.746 nan 8.230 nan 0.000 0.429 98 N N 3.088 121.885 118.700 0.162 0.000 2.260 98 N HA 0.765 5.505 4.740 -0.001 0.000 0.293 98 N C -1.191 174.504 175.510 0.309 0.000 1.058 98 N CA -0.481 52.673 53.050 0.174 0.000 0.824 98 N CB 2.228 40.751 38.487 0.060 0.000 1.551 98 N HN 0.415 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574