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 1nma_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQNP DGTVKLLIYY DATA SEQUENCE TSNLHSEVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ DFTLPFTFGG DATA SEQUENCE GTKLEIRRA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.316 176.300 0.027 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.816 40.800 0.026 0.000 0.688 2 I N 1.716 122.309 120.570 0.038 0.000 2.355 2 I HA 0.309 4.478 4.170 -0.001 0.000 0.288 2 I C 0.003 176.154 176.117 0.056 0.000 0.999 2 I CA -0.433 60.902 61.300 0.057 0.000 1.163 2 I CB 1.387 39.434 38.000 0.077 0.000 1.316 2 I HN 0.233 nan 8.210 nan 0.000 0.454 3 Q N 5.587 125.421 119.800 0.057 0.000 2.271 3 Q HA 0.288 4.627 4.340 -0.001 0.000 0.273 3 Q C -0.919 175.119 176.000 0.065 0.000 1.051 3 Q CA -0.240 55.597 55.803 0.058 0.000 0.901 3 Q CB 0.643 29.413 28.738 0.054 0.000 1.174 3 Q HN 0.503 nan 8.270 nan 0.000 0.385 4 M N 3.022 122.663 119.600 0.068 0.000 2.336 4 M HA 0.383 4.862 4.480 -0.001 0.000 0.342 4 M C -1.129 175.223 176.300 0.086 0.000 1.128 4 M CA -0.029 55.312 55.300 0.068 0.000 1.016 4 M CB 2.138 34.775 32.600 0.061 0.000 1.665 4 M HN 0.553 nan 8.290 nan 0.000 0.445 5 T N 3.502 118.111 114.554 0.092 0.000 2.893 5 T HA 0.648 4.998 4.350 -0.001 0.000 0.293 5 T C -1.053 173.725 174.700 0.130 0.000 1.027 5 T CA -0.874 61.288 62.100 0.105 0.000 0.988 5 T CB 1.687 70.609 68.868 0.090 0.000 1.043 5 T HN 0.567 nan 8.240 nan 0.000 0.461 6 Q N 1.064 120.951 119.800 0.146 0.000 2.275 6 Q HA 0.364 4.703 4.340 -0.001 0.000 0.266 6 Q C -1.065 175.018 176.000 0.139 0.000 1.002 6 Q CA -0.553 55.357 55.803 0.177 0.000 0.761 6 Q CB 2.118 30.993 28.738 0.229 0.000 1.255 6 Q HN 0.602 nan 8.270 nan 0.000 0.446 7 T N 3.206 117.832 114.554 0.120 0.000 2.738 7 T HA 0.192 4.542 4.350 -0.001 0.000 0.293 7 T C -0.350 174.400 174.700 0.083 0.000 0.913 7 T CA 0.383 62.537 62.100 0.089 0.000 1.103 7 T CB 0.215 69.126 68.868 0.072 0.000 0.880 7 T HN 0.724 nan 8.240 nan 0.000 0.526 8 T N 2.417 117.018 114.554 0.078 0.000 0.541 8 T HA -0.181 4.169 4.350 -0.001 0.000 0.774 8 T C 1.040 175.787 174.700 0.077 0.000 0.992 8 T CA 0.341 62.482 62.100 0.068 0.000 4.077 8 T CB -0.713 68.186 68.868 0.051 0.000 2.303 8 T HN 0.790 nan 8.240 nan 0.000 0.398 9 S N -0.241 115.501 115.700 0.070 0.000 2.671 9 S HA 0.439 4.908 4.470 -0.001 0.000 0.220 9 S C 0.430 175.061 174.600 0.052 0.000 0.951 9 S CA 0.164 58.405 58.200 0.068 0.000 0.932 9 S CB 0.085 63.326 63.200 0.067 0.000 0.777 9 S HN 0.926 nan 8.310 nan 0.000 0.508 10 S N 0.431 116.159 115.700 0.046 0.000 2.541 10 S HA 0.780 5.249 4.470 -0.001 0.000 0.271 10 S C -1.008 173.611 174.600 0.030 0.000 1.133 10 S CA -0.934 57.288 58.200 0.037 0.000 0.876 10 S CB 1.696 64.914 63.200 0.030 0.000 1.105 10 S HN 0.310 nan 8.310 nan 0.000 0.470 11 L N 1.468 122.706 121.223 0.025 0.000 2.469 11 L HA 0.715 5.055 4.340 -0.001 0.000 0.256 11 L C -0.241 176.635 176.870 0.010 0.000 1.006 11 L CA -0.683 54.164 54.840 0.013 0.000 0.832 11 L CB 2.612 44.672 42.059 0.000 0.000 1.421 11 L HN 0.927 nan 8.230 nan 0.000 0.410 12 S N 0.470 116.172 115.700 0.002 0.000 2.766 12 S HA 0.989 5.459 4.470 -0.001 0.000 0.307 12 S C -0.686 173.909 174.600 -0.008 0.000 1.121 12 S CA -0.412 57.789 58.200 0.001 0.000 0.980 12 S CB 2.430 65.630 63.200 0.000 0.000 1.159 12 S HN 0.952 nan 8.310 nan 0.000 0.546 13 A N 0.443 123.258 122.820 -0.009 0.000 2.573 13 A HA 0.589 4.909 4.320 -0.001 0.000 0.299 13 A C -0.074 177.502 177.584 -0.014 0.000 1.060 13 A CA -0.260 51.766 52.037 -0.018 0.000 0.736 13 A CB 0.478 19.464 19.000 -0.023 0.000 1.280 13 A HN 1.524 nan 8.150 nan 0.000 0.401 14 S N 1.364 117.053 115.700 -0.017 0.000 2.768 14 S HA 0.421 4.890 4.470 -0.001 0.000 0.246 14 S C 0.336 174.927 174.600 -0.015 0.000 1.006 14 S CA 0.284 58.475 58.200 -0.013 0.000 1.075 14 S CB -0.791 62.401 63.200 -0.014 0.000 0.786 14 S HN 2.009 nan 8.310 nan 0.000 0.468 15 L N 0.220 121.433 121.223 -0.016 0.000 3.291 15 L HA -0.068 4.271 4.340 -0.001 0.000 0.659 15 L C 0.812 177.667 176.870 -0.024 0.000 1.042 15 L CA 1.041 55.870 54.840 -0.018 0.000 1.256 15 L CB -1.047 41.005 42.059 -0.011 0.000 1.596 15 L HN 0.636 nan 8.230 nan 0.000 0.819 16 G N 1.055 109.834 108.800 -0.035 0.000 3.465 16 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.219 16 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.219 16 G C -0.195 174.674 174.900 -0.052 0.000 0.984 16 G CA -0.012 45.064 45.100 -0.040 0.000 0.864 16 G HN 0.929 nan 8.290 nan 0.000 0.485 17 D N 0.634 121.002 120.400 -0.052 0.000 2.340 17 D HA 0.409 5.048 4.640 -0.001 0.000 0.251 17 D C 0.056 176.308 176.300 -0.080 0.000 1.080 17 D CA -0.585 53.379 54.000 -0.059 0.000 0.971 17 D CB 1.478 42.248 40.800 -0.049 0.000 1.137 17 D HN 0.308 nan 8.370 nan 0.000 0.475 18 R N 0.898 121.348 120.500 -0.084 0.000 2.298 18 R HA 0.398 4.737 4.340 -0.001 0.000 0.310 18 R C -1.238 175.001 176.300 -0.102 0.000 1.068 18 R CA -0.548 55.489 56.100 -0.105 0.000 0.957 18 R CB 0.728 30.971 30.300 -0.095 0.000 1.003 18 R HN 0.330 nan 8.270 nan 0.000 0.454 19 V N 3.746 123.583 119.914 -0.128 0.000 2.715 19 V HA 0.472 4.591 4.120 -0.001 0.000 0.310 19 V C -0.647 175.354 176.094 -0.154 0.000 1.054 19 V CA -0.362 61.862 62.300 -0.126 0.000 0.928 19 V CB 2.651 34.400 31.823 -0.123 0.000 1.007 19 V HN 0.927 nan 8.190 nan 0.000 0.437 20 T N 6.023 120.495 114.554 -0.137 0.000 2.876 20 T HA 0.601 4.950 4.350 -0.001 0.000 0.289 20 T C -0.867 173.740 174.700 -0.155 0.000 1.014 20 T CA -0.202 61.805 62.100 -0.155 0.000 0.986 20 T CB 1.513 70.318 68.868 -0.105 0.000 1.021 20 T HN 0.601 nan 8.240 nan 0.000 0.458 21 I N 1.586 122.024 120.570 -0.219 0.000 2.608 21 I HA 0.658 4.828 4.170 -0.001 0.000 0.295 21 I C -1.080 175.012 176.117 -0.042 0.000 1.049 21 I CA -0.486 60.718 61.300 -0.160 0.000 1.063 21 I CB 1.766 39.593 38.000 -0.288 0.000 1.248 21 I HN 0.594 nan 8.210 nan 0.000 0.424 22 S N 6.034 121.817 115.700 0.138 0.000 2.557 22 S HA 0.398 4.868 4.470 -0.001 0.000 0.291 22 S C -1.019 173.790 174.600 0.349 0.000 1.116 22 S CA -0.551 57.799 58.200 0.250 0.000 0.992 22 S CB 1.446 64.722 63.200 0.127 0.000 1.028 22 S HN 0.703 nan 8.310 nan 0.000 0.484 23 c N 3.770 122.625 118.600 0.424 0.000 2.355 23 c HA 0.671 5.241 4.570 -0.001 0.000 0.332 23 c C -0.059 174.159 174.090 0.214 0.000 1.255 23 c CA -0.477 56.011 56.329 0.265 0.000 1.792 23 c CB 0.154 42.709 42.510 0.076 0.000 2.300 23 c HN 0.913 nan 8.230 nan 0.000 0.515 24 R N 3.011 123.603 120.500 0.153 0.000 2.670 24 R HA 0.710 5.049 4.340 -0.001 0.000 0.289 24 R C -0.517 175.855 176.300 0.120 0.000 0.965 24 R CA -0.309 55.870 56.100 0.132 0.000 0.899 24 R CB 1.973 32.327 30.300 0.090 0.000 1.173 24 R HN 0.866 nan 8.270 nan 0.000 0.456 25 A N 0.587 123.486 122.820 0.133 0.000 2.281 25 A HA 0.327 4.646 4.320 -0.001 0.000 0.329 25 A C 0.756 178.391 177.584 0.086 0.000 1.122 25 A CA -0.528 51.575 52.037 0.111 0.000 0.850 25 A CB 1.189 20.274 19.000 0.141 0.000 1.207 25 A HN 0.811 nan 8.150 nan 0.000 0.495 26 S N -0.708 115.039 115.700 0.078 0.000 2.548 26 S HA 0.180 4.650 4.470 -0.001 0.000 0.215 26 S C 0.447 175.087 174.600 0.065 0.000 0.976 26 S CA 0.525 58.765 58.200 0.065 0.000 0.908 26 S CB -0.437 62.799 63.200 0.060 0.000 0.781 26 S HN 0.926 nan 8.310 nan 0.000 0.519 27 Q N 0.186 120.032 119.800 0.076 0.000 2.565 27 Q HA 0.468 4.807 4.340 -0.001 0.000 0.294 27 Q C -1.986 174.038 176.000 0.041 0.000 1.005 27 Q CA -0.981 54.862 55.803 0.067 0.000 0.771 27 Q CB 0.522 29.322 28.738 0.103 0.000 1.486 27 Q HN 0.040 nan 8.270 nan 0.000 0.422 28 D N 1.092 121.494 120.400 0.003 0.000 2.359 28 D HA 0.079 4.718 4.640 -0.001 0.000 0.250 28 D C -0.272 175.874 176.300 -0.256 0.000 1.264 28 D CA -0.085 53.880 54.000 -0.057 0.000 0.911 28 D CB 0.390 41.164 40.800 -0.044 0.000 1.056 28 D HN 0.637 nan 8.370 nan 0.000 0.499 29 I N 3.555 123.980 120.570 -0.242 0.000 3.780 29 I HA -0.041 4.128 4.170 -0.001 0.000 0.312 29 I C 1.048 176.887 176.117 -0.462 0.000 1.377 29 I CA -0.017 60.982 61.300 -0.502 0.000 1.224 29 I CB -0.853 37.098 38.000 -0.081 0.000 1.110 29 I HN 0.582 nan 8.210 nan 0.000 0.418 30 S N 1.744 117.194 115.700 -0.417 0.000 4.155 30 S HA -0.383 4.086 4.470 -0.001 0.000 0.538 30 S C 0.970 175.531 174.600 -0.065 0.000 1.583 30 S CA 2.290 60.417 58.200 -0.121 0.000 3.950 30 S CB -0.449 62.786 63.200 0.058 0.000 1.452 30 S HN 0.778 nan 8.310 nan 0.000 0.461 31 N N -0.179 118.415 118.700 -0.176 0.000 2.475 31 N HA 0.185 4.924 4.740 -0.001 0.000 0.272 31 N C -1.418 173.767 175.510 -0.541 0.000 1.482 31 N CA 0.065 52.880 53.050 -0.392 0.000 0.863 31 N CB 0.644 38.740 38.487 -0.652 0.000 1.400 31 N HN 0.423 nan 8.380 nan 0.000 0.489 32 Y N 1.085 121.348 120.300 -0.063 0.000 2.830 32 Y HA 0.269 4.818 4.550 -0.001 0.000 0.371 32 Y C 0.198 176.007 175.900 -0.151 0.000 1.246 32 Y CA -0.094 58.066 58.100 0.099 0.000 1.890 32 Y CB -0.072 38.521 38.460 0.222 0.000 1.995 32 Y HN 0.086 nan 8.280 nan 0.000 0.430 33 L N 1.841 122.883 121.223 -0.301 0.000 2.330 33 L HA 0.503 4.843 4.340 -0.001 0.000 0.271 33 L C -0.547 176.137 176.870 -0.310 0.000 1.013 33 L CA -0.477 54.116 54.840 -0.412 0.000 0.816 33 L CB 1.293 42.889 42.059 -0.772 0.000 1.287 33 L HN 0.297 nan 8.230 nan 0.000 0.435 34 N N 1.366 119.838 118.700 -0.380 0.000 2.284 34 N HA 0.407 5.146 4.740 -0.001 0.000 0.289 34 N C -1.833 173.362 175.510 -0.526 0.000 1.179 34 N CA -0.455 52.387 53.050 -0.346 0.000 0.774 34 N CB 1.729 40.015 38.487 -0.335 0.000 1.548 34 N HN 0.428 nan 8.380 nan 0.000 0.473 35 W N 0.724 121.838 121.300 -0.309 0.000 2.656 35 W HA 0.462 5.122 4.660 -0.001 0.000 0.327 35 W C -0.860 175.469 176.519 -0.316 0.000 1.041 35 W CA -0.488 56.746 57.345 -0.186 0.000 1.229 35 W CB 1.096 30.524 29.460 -0.052 0.000 1.397 35 W HN 0.352 nan 8.180 nan 0.000 0.479 36 Y N 2.047 122.606 120.300 0.430 0.000 2.376 36 Y HA 0.340 4.889 4.550 -0.001 0.000 0.340 36 Y C -0.010 176.046 175.900 0.260 0.000 0.965 36 Y CA -1.287 57.007 58.100 0.323 0.000 1.078 36 Y CB 1.959 40.656 38.460 0.395 0.000 1.193 36 Y HN 0.282 nan 8.280 nan 0.000 0.452 37 Q N 3.246 123.177 119.800 0.218 0.000 2.331 37 Q HA 0.344 4.683 4.340 -0.001 0.000 0.267 37 Q C -1.334 174.636 176.000 -0.050 0.000 1.006 37 Q CA -0.952 54.766 55.803 -0.142 0.000 0.818 37 Q CB 1.749 30.299 28.738 -0.313 0.000 1.276 37 Q HN 0.803 nan 8.270 nan 0.000 0.450 38 Q N 3.661 123.393 119.800 -0.113 0.000 2.278 38 Q HA 0.196 4.535 4.340 -0.001 0.000 0.257 38 Q C -0.542 175.401 176.000 -0.095 0.000 0.928 38 Q CA -0.491 55.306 55.803 -0.010 0.000 0.932 38 Q CB 1.014 29.817 28.738 0.109 0.000 1.221 38 Q HN 0.691 nan 8.270 nan 0.000 0.434 39 N N 4.826 123.499 118.700 -0.046 0.000 2.453 39 N HA 0.028 4.768 4.740 -0.001 0.000 0.253 39 N C -1.623 173.869 175.510 -0.030 0.000 1.252 39 N CA -1.036 51.990 53.050 -0.040 0.000 0.917 39 N CB 0.871 39.353 38.487 -0.009 0.000 1.117 39 N HN 0.501 nan 8.380 nan 0.000 0.442 40 P HA -0.194 nan 4.420 nan 0.000 0.222 40 P C -0.377 176.921 177.300 -0.004 0.000 1.154 40 P CA 1.662 64.755 63.100 -0.013 0.000 0.874 40 P CB 0.073 31.770 31.700 -0.005 0.000 0.787 41 D N -2.291 118.108 120.400 -0.001 0.000 2.469 41 D HA 0.447 5.086 4.640 -0.001 0.000 0.251 41 D C 1.040 177.342 176.300 0.003 0.000 1.173 41 D CA 0.279 54.280 54.000 0.002 0.000 0.882 41 D CB 0.668 41.470 40.800 0.003 0.000 1.129 41 D HN 0.084 nan 8.370 nan 0.000 0.549 42 G N 2.879 111.681 108.800 0.004 0.000 2.846 42 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.317 42 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.317 42 G C 0.289 175.192 174.900 0.006 0.000 1.210 42 G CA 0.123 45.224 45.100 0.002 0.000 0.972 42 G HN 0.787 nan 8.290 nan 0.000 0.567 43 T N 1.305 115.862 114.554 0.005 0.000 2.164 43 T HA 0.175 4.524 4.350 -0.001 0.000 0.184 43 T C 0.385 175.100 174.700 0.024 0.000 1.084 43 T CA 0.782 62.889 62.100 0.012 0.000 2.212 43 T CB -0.224 68.653 68.868 0.015 0.000 0.932 43 T HN 1.269 nan 8.240 nan 0.000 0.386 44 V N 5.814 125.745 119.914 0.029 0.000 2.394 44 V HA 0.344 4.463 4.120 -0.001 0.000 0.282 44 V C 0.629 176.784 176.094 0.102 0.000 1.031 44 V CA -0.596 61.746 62.300 0.070 0.000 0.881 44 V CB 1.455 33.297 31.823 0.032 0.000 0.982 44 V HN 0.665 nan 8.190 nan 0.000 0.451 45 K N 3.189 123.669 120.400 0.133 0.000 2.185 45 K HA 0.666 4.986 4.320 -0.001 0.000 0.240 45 K C -1.030 175.694 176.600 0.206 0.000 0.983 45 K CA -1.009 55.361 56.287 0.139 0.000 0.873 45 K CB 2.453 35.009 32.500 0.093 0.000 1.118 45 K HN 0.424 nan 8.250 nan 0.000 0.441 46 L N 1.968 123.255 121.223 0.106 0.000 2.309 46 L HA 0.263 4.602 4.340 -0.001 0.000 0.282 46 L C -0.106 176.766 176.870 0.004 0.000 1.036 46 L CA 0.177 55.008 54.840 -0.016 0.000 0.806 46 L CB 1.005 42.918 42.059 -0.244 0.000 1.220 46 L HN 0.674 nan 8.230 nan 0.000 0.429 47 L N 4.436 125.641 121.223 -0.030 0.000 2.515 47 L HA 0.434 4.774 4.340 -0.001 0.000 0.202 47 L C -0.101 176.790 176.870 0.035 0.000 1.056 47 L CA 0.273 55.097 54.840 -0.027 0.000 0.847 47 L CB 0.270 42.214 42.059 -0.193 0.000 1.131 47 L HN 0.437 nan 8.230 nan 0.000 0.484 48 I N -0.697 119.894 120.570 0.034 0.000 2.608 48 I HA 0.300 4.470 4.170 -0.001 0.000 0.295 48 I C -1.368 174.758 176.117 0.014 0.000 1.049 48 I CA -0.940 60.371 61.300 0.018 0.000 1.063 48 I CB 2.089 40.148 38.000 0.099 0.000 1.248 48 I HN -0.057 nan 8.210 nan 0.000 0.424 49 Y N 3.306 123.609 120.300 0.006 0.000 2.536 49 Y HA 0.552 5.102 4.550 -0.001 0.000 0.347 49 Y C -0.295 175.652 175.900 0.079 0.000 1.000 49 Y CA -1.973 56.123 58.100 -0.007 0.000 1.051 49 Y CB 0.375 38.840 38.460 0.009 0.000 1.259 49 Y HN 0.548 nan 8.280 nan 0.000 0.468 50 Y N 2.652 122.941 120.300 -0.018 0.000 3.001 50 Y HA -0.334 4.215 4.550 -0.001 0.000 0.199 50 Y C 1.063 176.866 175.900 -0.162 0.000 1.320 50 Y CA 1.350 59.383 58.100 -0.111 0.000 0.974 50 Y CB -1.699 36.728 38.460 -0.055 0.000 1.291 50 Y HN 1.082 nan 8.280 nan 0.000 0.465 51 T N -2.062 112.349 114.554 -0.239 0.000 12.001 51 T HA -0.380 3.970 4.350 -0.001 0.000 0.418 51 T C 1.215 175.872 174.700 -0.072 0.000 1.451 51 T CA 2.326 64.326 62.100 -0.166 0.000 2.406 51 T CB -1.452 67.283 68.868 -0.221 0.000 2.860 51 T HN 0.556 nan 8.240 nan 0.000 0.883 52 S N 0.998 116.616 115.700 -0.136 0.000 2.524 52 S HA 0.190 4.659 4.470 -0.001 0.000 0.222 52 S C 0.400 174.905 174.600 -0.157 0.000 1.040 52 S CA -0.393 57.746 58.200 -0.102 0.000 0.915 52 S CB 0.309 63.457 63.200 -0.087 0.000 0.831 52 S HN 0.580 nan 8.310 nan 0.000 0.492 53 N N 2.691 121.189 118.700 -0.335 0.000 2.458 53 N HA 0.329 5.069 4.740 -0.001 0.000 0.270 53 N C -0.614 174.615 175.510 -0.468 0.000 1.102 53 N CA 0.043 52.786 53.050 -0.511 0.000 0.967 53 N CB 0.742 38.632 38.487 -0.995 0.000 1.078 53 N HN 0.258 nan 8.380 nan 0.000 0.471 54 L N 1.533 122.668 121.223 -0.148 0.000 2.436 54 L HA 0.173 4.513 4.340 -0.001 0.000 0.265 54 L C 1.222 178.221 176.870 0.216 0.000 1.168 54 L CA -0.479 54.377 54.840 0.026 0.000 0.815 54 L CB 0.218 42.307 42.059 0.050 0.000 1.109 54 L HN 0.539 nan 8.230 nan 0.000 0.462 55 H N 0.540 119.704 119.070 0.156 0.000 2.211 55 H HA 0.064 4.620 4.556 -0.001 0.000 0.327 55 H C 1.266 176.673 175.328 0.131 0.000 1.722 55 H CA 0.066 56.236 56.048 0.203 0.000 1.437 55 H CB 0.753 30.595 29.762 0.134 0.000 1.716 55 H HN 0.665 nan 8.280 nan 0.000 0.618 56 S N -0.700 114.637 115.700 -0.606 0.000 2.353 56 S HA -0.136 4.333 4.470 -0.001 0.000 0.222 56 S C 0.501 175.019 174.600 -0.136 0.000 1.035 56 S CA 1.410 59.410 58.200 -0.335 0.000 1.025 56 S CB -0.091 62.837 63.200 -0.454 0.000 0.902 56 S HN 0.575 nan 8.310 nan 0.000 0.440 57 E N 0.880 121.022 120.200 -0.096 0.000 2.141 57 E HA 0.555 4.905 4.350 -0.001 0.000 0.259 57 E C -1.230 175.400 176.600 0.050 0.000 0.883 57 E CA -0.475 55.925 56.400 -0.001 0.000 0.744 57 E CB 1.656 31.366 29.700 0.016 0.000 1.150 57 E HN 0.405 nan 8.360 nan 0.000 0.420 58 V N 1.704 121.661 119.914 0.072 0.000 2.925 58 V HA 0.701 4.821 4.120 -0.001 0.000 0.311 58 V C -2.442 173.755 176.094 0.171 0.000 1.104 58 V CA -2.494 59.876 62.300 0.116 0.000 0.954 58 V CB 1.445 33.334 31.823 0.109 0.000 1.022 58 V HN 0.456 nan 8.190 nan 0.000 0.427 59 P HA 0.250 nan 4.420 nan 0.000 0.271 59 P C 1.140 178.570 177.300 0.217 0.000 1.233 59 P CA 0.186 63.442 63.100 0.259 0.000 0.764 59 P CB 1.031 32.916 31.700 0.309 0.000 0.825 60 S N 3.651 119.410 115.700 0.098 0.000 2.448 60 S HA -0.321 4.148 4.470 -0.001 0.000 0.247 60 S C 1.513 176.124 174.600 0.017 0.000 1.033 60 S CA 1.580 59.810 58.200 0.051 0.000 1.003 60 S CB -0.745 62.467 63.200 0.020 0.000 0.786 60 S HN 0.683 nan 8.310 nan 0.000 0.495 61 R N -0.094 120.381 120.500 -0.041 0.000 2.297 61 R HA 0.262 4.601 4.340 -0.001 0.000 0.197 61 R C -0.423 175.749 176.300 -0.213 0.000 0.943 61 R CA -0.001 56.001 56.100 -0.162 0.000 1.038 61 R CB -0.300 29.832 30.300 -0.281 0.000 0.957 61 R HN 0.338 nan 8.270 nan 0.000 0.484 62 F N 1.476 121.398 119.950 -0.048 0.000 2.411 62 F HA 0.324 4.850 4.527 -0.001 0.000 0.355 62 F C 0.516 176.265 175.800 -0.085 0.000 1.117 62 F CA -0.326 57.627 58.000 -0.078 0.000 1.139 62 F CB 1.658 40.630 39.000 -0.047 0.000 1.120 62 F HN -0.021 nan 8.300 nan 0.000 0.493 63 S N 2.349 118.083 115.700 0.057 0.000 2.607 63 S HA 0.943 5.412 4.470 -0.001 0.000 0.303 63 S C -0.465 174.115 174.600 -0.034 0.000 1.086 63 S CA -0.383 57.816 58.200 -0.003 0.000 0.995 63 S CB 1.748 64.923 63.200 -0.041 0.000 1.084 63 S HN 0.929 nan 8.310 nan 0.000 0.507 64 G N 1.003 109.796 108.800 -0.012 0.000 2.766 64 G HA2 0.618 4.578 3.960 -0.001 0.000 0.297 64 G HA3 0.618 4.578 3.960 -0.001 0.000 0.297 64 G C -1.256 173.669 174.900 0.040 0.000 1.431 64 G CA -0.279 44.839 45.100 0.029 0.000 1.042 64 G HN 1.425 nan 8.290 nan 0.000 0.542 65 S N -0.444 115.306 115.700 0.083 0.000 2.552 65 S HA 0.958 5.427 4.470 -0.001 0.000 0.272 65 S C -0.250 174.415 174.600 0.107 0.000 1.150 65 S CA -0.204 58.032 58.200 0.060 0.000 0.849 65 S CB 1.735 64.937 63.200 0.004 0.000 1.113 65 S HN 2.468 nan 8.310 nan 0.000 0.458 66 G N 0.145 108.979 108.800 0.057 0.000 2.313 66 G HA2 0.558 4.518 3.960 -0.001 0.000 0.296 66 G HA3 0.558 4.518 3.960 -0.001 0.000 0.296 66 G C -1.669 173.096 174.900 -0.225 0.000 1.356 66 G CA -0.456 44.555 45.100 -0.147 0.000 0.833 66 G HN 1.236 nan 8.290 nan 0.000 0.552 67 S N -1.160 114.212 115.700 -0.546 0.000 2.536 67 S HA 0.739 5.208 4.470 -0.001 0.000 0.271 67 S C 0.911 175.251 174.600 -0.433 0.000 1.134 67 S CA 0.677 58.688 58.200 -0.316 0.000 0.897 67 S CB 1.390 64.482 63.200 -0.179 0.000 1.094 67 S HN 2.672 nan 8.310 nan 0.000 0.473 68 G N 2.509 111.236 108.800 -0.121 0.000 5.431 68 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.322 68 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.322 68 G C 0.750 175.648 174.900 -0.003 0.000 1.370 68 G CA 1.339 46.401 45.100 -0.063 0.000 0.963 68 G HN 0.948 nan 8.290 nan 0.000 0.797 69 T N 0.572 115.026 114.554 -0.167 0.000 2.966 69 T HA 0.332 4.682 4.350 -0.001 0.000 0.254 69 T C -0.282 174.372 174.700 -0.077 0.000 0.961 69 T CA 0.737 62.818 62.100 -0.031 0.000 0.915 69 T CB 0.837 69.686 68.868 -0.032 0.000 1.186 69 T HN 0.649 nan 8.240 nan 0.000 0.505 70 D N 0.859 121.010 120.400 -0.414 0.000 2.896 70 D HA 0.429 5.068 4.640 -0.001 0.000 0.241 70 D C -1.647 174.372 176.300 -0.468 0.000 1.188 70 D CA -0.382 53.488 54.000 -0.215 0.000 0.879 70 D CB 2.060 42.783 40.800 -0.128 0.000 1.553 70 D HN 0.198 nan 8.370 nan 0.000 0.515 71 Y N 0.118 120.467 120.300 0.083 0.000 2.361 71 Y HA 0.293 4.842 4.550 -0.001 0.000 0.328 71 Y C -0.261 175.811 175.900 0.288 0.000 1.044 71 Y CA -0.704 57.476 58.100 0.133 0.000 1.085 71 Y CB 2.175 40.691 38.460 0.094 0.000 1.194 71 Y HN 0.126 nan 8.280 nan 0.000 0.438 72 S N 4.216 120.099 115.700 0.304 0.000 2.472 72 S HA 0.621 5.090 4.470 -0.001 0.000 0.303 72 S C -0.977 173.607 174.600 -0.028 0.000 1.099 72 S CA -0.832 57.463 58.200 0.159 0.000 1.077 72 S CB 1.710 64.932 63.200 0.038 0.000 1.031 72 S HN 0.638 nan 8.310 nan 0.000 0.487 73 L N 2.678 123.669 121.223 -0.387 0.000 2.317 73 L HA 0.606 4.946 4.340 -0.001 0.000 0.281 73 L C -0.879 175.773 176.870 -0.363 0.000 1.024 73 L CA -0.196 54.306 54.840 -0.563 0.000 0.810 73 L CB 1.538 42.862 42.059 -1.225 0.000 1.240 73 L HN 0.649 nan 8.230 nan 0.000 0.427 74 T N 5.517 119.930 114.554 -0.235 0.000 2.824 74 T HA 0.542 4.892 4.350 -0.001 0.000 0.282 74 T C -0.293 174.292 174.700 -0.192 0.000 0.993 74 T CA -0.309 61.674 62.100 -0.194 0.000 0.967 74 T CB 1.489 70.276 68.868 -0.134 0.000 0.960 74 T HN 0.356 nan 8.240 nan 0.000 0.441 75 I N 2.736 123.158 120.570 -0.247 0.000 2.362 75 I HA 0.266 4.435 4.170 -0.001 0.000 0.289 75 I C 1.314 177.260 176.117 -0.286 0.000 0.994 75 I CA -0.567 60.514 61.300 -0.366 0.000 1.158 75 I CB 1.929 39.707 38.000 -0.370 0.000 1.315 75 I HN 0.794 nan 8.210 nan 0.000 0.451 76 S N 3.876 119.405 115.700 -0.285 0.000 2.370 76 S HA 0.017 4.487 4.470 -0.001 0.000 0.214 76 S C 0.904 175.403 174.600 -0.168 0.000 1.033 76 S CA 0.090 58.176 58.200 -0.190 0.000 0.941 76 S CB -0.125 62.985 63.200 -0.151 0.000 0.886 76 S HN 0.692 nan 8.310 nan 0.000 0.521 77 N N 2.334 120.927 118.700 -0.178 0.000 3.083 77 N HA 0.160 4.899 4.740 -0.001 0.000 0.260 77 N C -0.516 174.913 175.510 -0.135 0.000 1.163 77 N CA -0.217 52.755 53.050 -0.131 0.000 1.060 77 N CB 0.068 38.492 38.487 -0.105 0.000 1.345 77 N HN 0.303 nan 8.380 nan 0.000 0.515 78 L N 2.931 124.079 121.223 -0.126 0.000 3.359 78 L HA -0.067 4.272 4.340 -0.001 0.000 0.303 78 L C -0.038 176.796 176.870 -0.061 0.000 1.333 78 L CA 1.059 55.837 54.840 -0.103 0.000 1.193 78 L CB -1.020 40.991 42.059 -0.080 0.000 1.490 78 L HN 0.395 nan 8.230 nan 0.000 0.419 79 E N 3.320 123.484 120.200 -0.060 0.000 2.222 79 E HA -0.014 4.335 4.350 -0.001 0.000 0.312 79 E C 1.153 177.755 176.600 0.004 0.000 1.263 79 E CA 0.117 56.502 56.400 -0.025 0.000 1.356 79 E CB 0.042 29.729 29.700 -0.021 0.000 1.180 79 E HN 0.543 nan 8.360 nan 0.000 0.494 80 Q N 0.925 120.729 119.800 0.006 0.000 1.880 80 Q HA -0.530 3.810 4.340 -0.001 0.000 0.199 80 Q C 1.615 177.638 176.000 0.039 0.000 2.875 80 Q CA 2.699 58.514 55.803 0.020 0.000 0.346 80 Q CB -0.693 28.053 28.738 0.013 0.000 0.412 80 Q HN 0.628 nan 8.270 nan 0.000 0.435 81 E N 0.350 120.575 120.200 0.041 0.000 2.187 81 E HA -0.232 4.117 4.350 -0.001 0.000 0.199 81 E C 0.657 177.306 176.600 0.081 0.000 1.004 81 E CA 1.334 57.765 56.400 0.052 0.000 0.813 81 E CB -0.273 29.458 29.700 0.051 0.000 0.736 81 E HN 0.648 nan 8.360 nan 0.000 0.468 82 D N 0.493 120.964 120.400 0.118 0.000 2.403 82 D HA -0.110 4.530 4.640 -0.001 0.000 0.260 82 D C 0.356 176.786 176.300 0.216 0.000 1.243 82 D CA 0.285 54.413 54.000 0.214 0.000 0.918 82 D CB -0.637 40.313 40.800 0.250 0.000 0.939 82 D HN 0.227 nan 8.370 nan 0.000 0.507 83 I N -0.327 120.313 120.570 0.118 0.000 2.362 83 I HA 0.538 4.707 4.170 -0.001 0.000 0.289 83 I C -0.520 175.617 176.117 0.035 0.000 0.994 83 I CA -0.254 61.108 61.300 0.103 0.000 1.158 83 I CB 1.037 39.074 38.000 0.062 0.000 1.315 83 I HN 0.207 nan 8.210 nan 0.000 0.451 84 A N 4.454 127.284 122.820 0.017 0.000 2.696 84 A HA 0.501 4.821 4.320 -0.001 0.000 0.296 84 A C -1.078 176.403 177.584 -0.172 0.000 1.043 84 A CA -0.498 51.465 52.037 -0.123 0.000 0.574 84 A CB 0.991 19.839 19.000 -0.254 0.000 1.509 84 A HN 0.440 nan 8.150 nan 0.000 0.670 85 T N 1.244 115.607 114.554 -0.320 0.000 2.772 85 T HA 0.612 4.961 4.350 -0.001 0.000 0.288 85 T C -1.293 173.035 174.700 -0.621 0.000 0.994 85 T CA 0.260 62.138 62.100 -0.369 0.000 0.951 85 T CB 0.033 68.689 68.868 -0.353 0.000 0.933 85 T HN 0.353 nan 8.240 nan 0.000 0.447 86 Y N 2.103 122.222 120.300 -0.302 0.000 2.352 86 Y HA 0.634 5.183 4.550 -0.001 0.000 0.326 86 Y C -0.231 175.602 175.900 -0.112 0.000 1.166 86 Y CA -1.061 56.974 58.100 -0.108 0.000 1.182 86 Y CB 0.990 39.476 38.460 0.043 0.000 1.216 86 Y HN 0.519 nan 8.280 nan 0.000 0.474 87 F N 1.253 121.552 119.950 0.582 0.000 2.556 87 F HA 0.547 5.074 4.527 -0.001 0.000 0.314 87 F C -0.341 175.617 175.800 0.265 0.000 1.106 87 F CA -1.454 56.808 58.000 0.436 0.000 0.911 87 F CB 1.083 40.319 39.000 0.394 0.000 1.190 87 F HN 0.532 nan 8.300 nan 0.000 0.448 88 c N 1.603 120.225 118.600 0.037 0.000 2.349 88 c HA 0.934 5.503 4.570 -0.001 0.000 0.361 88 c C -0.552 173.461 174.090 -0.128 0.000 1.189 88 c CA -0.497 55.497 56.329 -0.557 0.000 2.155 88 c CB 1.583 43.463 42.510 -1.051 0.000 2.336 88 c HN 0.900 nan 8.230 nan 0.000 0.540 89 Q N 0.927 120.565 119.800 -0.270 0.000 2.578 89 Q HA 0.490 4.829 4.340 -0.001 0.000 0.284 89 Q C -1.969 173.854 176.000 -0.295 0.000 0.960 89 Q CA -0.097 55.518 55.803 -0.314 0.000 0.809 89 Q CB 2.389 30.759 28.738 -0.614 0.000 1.462 89 Q HN 1.034 nan 8.270 nan 0.000 0.392 90 Q N 0.114 119.779 119.800 -0.225 0.000 2.416 90 Q HA 0.668 5.008 4.340 -0.001 0.000 0.279 90 Q C -1.355 174.619 176.000 -0.044 0.000 1.101 90 Q CA -0.407 55.335 55.803 -0.101 0.000 0.830 90 Q CB 1.722 30.460 28.738 0.000 0.000 1.402 90 Q HN 0.597 nan 8.270 nan 0.000 0.445 91 D N -0.275 120.162 120.400 0.061 0.000 3.078 91 D HA 0.121 4.760 4.640 -0.001 0.000 0.363 91 D C -0.708 175.652 176.300 0.099 0.000 1.391 91 D CA -0.460 53.623 54.000 0.138 0.000 0.754 91 D CB -0.333 40.409 40.800 -0.097 0.000 1.238 91 D HN 0.357 nan 8.370 nan 0.000 0.500 92 F N 1.116 121.039 119.950 -0.046 0.000 2.149 92 F HA 0.257 4.783 4.527 -0.001 0.000 0.294 92 F C 0.248 175.956 175.800 -0.154 0.000 1.095 92 F CA 0.828 58.710 58.000 -0.196 0.000 1.276 92 F CB 0.303 39.297 39.000 -0.010 0.000 1.023 92 F HN 0.105 nan 8.300 nan 0.000 0.480 93 T N 0.743 115.194 114.554 -0.173 0.000 2.883 93 T HA 0.570 4.919 4.350 -0.001 0.000 0.301 93 T C -1.320 173.283 174.700 -0.161 0.000 1.158 93 T CA -0.784 61.139 62.100 -0.295 0.000 1.007 93 T CB 1.217 69.799 68.868 -0.477 0.000 1.186 93 T HN 0.204 nan 8.240 nan 0.000 0.499 94 L N 1.780 122.842 121.223 -0.268 0.000 2.334 94 L HA 0.861 5.201 4.340 -0.001 0.000 0.275 94 L C -2.351 174.343 176.870 -0.293 0.000 1.036 94 L CA -2.102 52.469 54.840 -0.448 0.000 0.807 94 L CB -0.153 41.481 42.059 -0.708 0.000 1.231 94 L HN 0.386 nan 8.230 nan 0.000 0.438 95 P HA 0.211 nan 4.420 nan 0.000 0.268 95 P C -0.983 176.181 177.300 -0.227 0.000 1.205 95 P CA 0.034 62.954 63.100 -0.300 0.000 0.771 95 P CB 0.207 31.817 31.700 -0.149 0.000 0.858 96 F N 0.715 120.619 119.950 -0.077 0.000 2.443 96 F HA 0.255 4.781 4.527 -0.001 0.000 0.353 96 F C 1.159 176.882 175.800 -0.127 0.000 1.101 96 F CA -0.024 57.893 58.000 -0.138 0.000 1.226 96 F CB 0.018 38.898 39.000 -0.199 0.000 1.140 96 F HN 0.097 nan 8.300 nan 0.000 0.557 97 T N 4.200 118.777 114.554 0.039 0.000 2.829 97 T HA 0.598 4.947 4.350 -0.001 0.000 0.280 97 T C -0.715 173.952 174.700 -0.055 0.000 0.999 97 T CA -0.460 61.663 62.100 0.038 0.000 0.983 97 T CB 0.824 69.722 68.868 0.050 0.000 0.968 97 T HN 0.115 nan 8.240 nan 0.000 0.446 98 F N 0.766 120.721 119.950 0.008 0.000 2.497 98 F HA 0.671 5.197 4.527 -0.001 0.000 0.331 98 F C 1.307 177.123 175.800 0.027 0.000 1.060 98 F CA -0.615 57.378 58.000 -0.011 0.000 0.989 98 F CB 0.883 39.805 39.000 -0.129 0.000 1.245 98 F HN 0.714 nan 8.300 nan 0.000 0.486 99 G N -0.070 108.908 108.800 0.296 0.000 2.570 99 G HA2 0.372 4.331 3.960 -0.001 0.000 0.276 99 G HA3 0.372 4.331 3.960 -0.001 0.000 0.276 99 G C 0.966 176.050 174.900 0.308 0.000 1.346 99 G CA -0.157 45.099 45.100 0.260 0.000 1.034 99 G HN 0.871 nan 8.290 nan 0.000 0.512 100 G N -1.687 107.284 108.800 0.285 0.000 2.453 100 G HA2 0.471 4.430 3.960 -0.001 0.000 0.215 100 G HA3 0.471 4.430 3.960 -0.001 0.000 0.215 100 G C 0.927 176.084 174.900 0.427 0.000 1.147 100 G CA 0.978 46.244 45.100 0.277 0.000 0.802 100 G HN 2.038 nan 8.290 nan 0.000 0.535 101 G N -1.918 107.123 108.800 0.402 0.000 2.650 101 G HA2 0.290 4.250 3.960 -0.001 0.000 0.686 101 G HA3 0.290 4.250 3.960 -0.001 0.000 0.686 101 G C -0.672 174.280 174.900 0.085 0.000 1.205 101 G CA -0.357 44.837 45.100 0.156 0.000 0.781 101 G HN 0.760 nan 8.290 nan 0.000 0.648 102 T N 2.333 116.893 114.554 0.010 0.000 2.949 102 T HA 0.524 4.873 4.350 -0.001 0.000 0.300 102 T C -0.080 174.644 174.700 0.040 0.000 0.988 102 T CA -0.813 61.323 62.100 0.061 0.000 0.993 102 T CB 1.886 70.822 68.868 0.113 0.000 0.984 102 T HN 0.647 nan 8.240 nan 0.000 0.442 103 K N 2.562 122.976 120.400 0.023 0.000 2.185 103 K HA 0.473 4.793 4.320 -0.001 0.000 0.271 103 K C -0.799 175.836 176.600 0.058 0.000 1.013 103 K CA -0.835 55.465 56.287 0.021 0.000 0.943 103 K CB 1.052 33.557 32.500 0.008 0.000 0.998 103 K HN 0.391 nan 8.250 nan 0.000 0.468 104 L N 3.453 124.722 121.223 0.077 0.000 2.317 104 L HA 0.370 4.709 4.340 -0.001 0.000 0.281 104 L C -0.236 176.662 176.870 0.047 0.000 1.024 104 L CA -0.191 54.694 54.840 0.076 0.000 0.810 104 L CB 1.290 43.427 42.059 0.131 0.000 1.240 104 L HN 0.765 nan 8.230 nan 0.000 0.427 105 E N 3.974 124.193 120.200 0.032 0.000 2.299 105 E HA 0.649 4.998 4.350 -0.001 0.000 0.265 105 E C -1.254 175.355 176.600 0.017 0.000 0.911 105 E CA -0.825 55.588 56.400 0.022 0.000 0.789 105 E CB 2.427 32.138 29.700 0.018 0.000 1.246 105 E HN 0.503 nan 8.360 nan 0.000 0.427 106 I N 0.634 121.212 120.570 0.013 0.000 2.846 106 I HA 0.435 4.604 4.170 -0.001 0.000 0.307 106 I C -0.715 175.405 176.117 0.005 0.000 1.053 106 I CA -1.212 60.093 61.300 0.008 0.000 1.050 106 I CB 1.923 39.929 38.000 0.010 0.000 1.239 106 I HN 0.605 nan 8.210 nan 0.000 0.439 107 R N 5.471 125.971 120.500 0.001 0.000 2.575 107 R HA 0.535 4.875 4.340 -0.001 0.000 0.292 107 R C -0.374 175.925 176.300 -0.002 0.000 1.246 107 R CA -0.759 55.341 56.100 0.000 0.000 0.973 107 R CB 1.731 32.030 30.300 -0.001 0.000 1.187 107 R HN 0.710 nan 8.270 nan 0.000 0.478 108 R N 1.929 122.428 120.500 -0.001 0.000 4.137 108 R HA 0.260 4.599 4.340 -0.001 0.000 0.082 108 R C -0.625 175.674 176.300 -0.002 0.000 0.716 108 R CA 0.747 56.846 56.100 -0.003 0.000 1.733 108 R CB 0.342 30.640 30.300 -0.003 0.000 1.564 108 R HN 0.516 nan 8.270 nan 0.000 0.427 109 A N 0.000 122.820 122.820 -0.000 0.000 2.254 109 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 109 A CA 0.000 52.037 52.037 0.000 0.000 0.836 109 A CB 0.000 19.000 19.000 0.001 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486