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 1lt4_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 P HA 0.265 nan 4.420 nan 0.000 0.269 2 P C -0.232 177.075 177.300 0.011 0.000 1.215 2 P CA 0.092 63.201 63.100 0.016 0.000 0.780 2 P CB 0.637 32.353 31.700 0.027 0.000 0.898 3 Q N -0.312 119.492 119.800 0.006 0.000 2.378 3 Q HA 0.092 4.432 4.340 -0.000 0.000 0.216 3 Q C 0.599 176.599 176.000 -0.001 0.000 0.892 3 Q CA 0.550 56.355 55.803 0.003 0.000 0.931 3 Q CB 0.608 29.347 28.738 0.000 0.000 1.086 3 Q HN 0.739 nan 8.270 nan 0.000 0.528 4 T N -3.585 110.968 114.554 -0.002 0.000 2.883 4 T HA 0.383 4.733 4.350 -0.000 0.000 0.296 4 T C 0.666 175.361 174.700 -0.009 0.000 1.117 4 T CA -0.812 61.284 62.100 -0.007 0.000 1.006 4 T CB 1.253 70.115 68.868 -0.010 0.000 1.191 4 T HN 0.041 nan 8.240 nan 0.000 0.508 5 I N 1.175 121.734 120.570 -0.019 0.000 2.286 5 I HA -0.160 4.009 4.170 -0.000 0.000 0.248 5 I C 2.626 178.726 176.117 -0.029 0.000 1.115 5 I CA 2.331 63.613 61.300 -0.030 0.000 1.392 5 I CB -0.229 37.743 38.000 -0.046 0.000 1.065 5 I HN 1.014 nan 8.210 nan 0.000 0.418 6 T N -2.225 112.314 114.554 -0.026 0.000 2.788 6 T HA -0.211 4.138 4.350 -0.000 0.000 0.268 6 T C 1.666 176.360 174.700 -0.011 0.000 1.044 6 T CA 1.531 63.617 62.100 -0.024 0.000 1.139 6 T CB -0.532 68.321 68.868 -0.025 0.000 0.867 6 T HN 0.478 nan 8.240 nan 0.000 0.454 7 E N 0.692 120.889 120.200 -0.004 0.000 2.072 7 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 7 E C 2.208 178.821 176.600 0.021 0.000 0.985 7 E CA 0.947 57.349 56.400 0.004 0.000 0.801 7 E CB -0.272 29.430 29.700 0.003 0.000 0.750 7 E HN 0.440 nan 8.360 nan 0.000 0.452 8 L N 0.478 121.720 121.223 0.031 0.000 2.046 8 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 8 L C 2.581 179.532 176.870 0.134 0.000 1.077 8 L CA 1.116 56.004 54.840 0.080 0.000 0.747 8 L CB -0.219 41.871 42.059 0.051 0.000 0.896 8 L HN 0.294 nan 8.230 nan 0.000 0.432 9 c N -0.708 117.920 118.600 0.047 0.000 2.429 9 c HA -0.155 4.415 4.570 -0.000 0.000 0.277 9 c C 3.023 177.166 174.090 0.088 0.000 1.262 9 c CA 1.453 57.796 56.329 0.024 0.000 1.733 9 c CB -0.734 41.742 42.510 -0.056 0.000 2.010 9 c HN 0.620 nan 8.230 nan 0.000 0.483 10 S N 0.531 116.259 115.700 0.046 0.000 2.500 10 S HA -0.106 4.364 4.470 -0.000 0.000 0.239 10 S C 1.418 176.027 174.600 0.015 0.000 0.989 10 S CA 0.931 59.148 58.200 0.028 0.000 0.951 10 S CB -0.377 62.825 63.200 0.004 0.000 0.759 10 S HN 0.688 nan 8.310 nan 0.000 0.523 11 E N 0.003 120.208 120.200 0.007 0.000 2.502 11 E HA 0.086 4.436 4.350 -0.000 0.000 0.194 11 E C -0.629 175.723 176.600 -0.414 0.000 1.062 11 E CA 0.374 56.657 56.400 -0.195 0.000 0.867 11 E CB 0.090 29.618 29.700 -0.287 0.000 0.888 11 E HN 0.562 nan 8.360 nan 0.000 0.510 12 Y N -0.213 120.105 120.300 0.030 0.000 2.570 12 Y HA 0.378 4.928 4.550 -0.000 0.000 0.345 12 Y C 0.872 176.826 175.900 0.089 0.000 1.014 12 Y CA -1.072 57.081 58.100 0.088 0.000 1.063 12 Y CB 1.130 39.663 38.460 0.121 0.000 1.272 12 Y HN -0.328 nan 8.280 nan 0.000 0.477 13 R N 0.741 121.414 120.500 0.287 0.000 2.500 13 R HA 0.208 4.547 4.340 -0.000 0.000 0.275 13 R C -0.160 176.305 176.300 0.274 0.000 1.051 13 R CA -0.384 55.842 56.100 0.209 0.000 1.088 13 R CB 0.343 30.741 30.300 0.163 0.000 1.063 13 R HN 0.938 nan 8.270 nan 0.000 0.511 14 N N -0.780 118.037 118.700 0.195 0.000 2.725 14 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 14 N C -0.681 174.964 175.510 0.226 0.000 1.103 14 N CA 1.201 54.380 53.050 0.215 0.000 0.707 14 N CB -0.882 37.757 38.487 0.253 0.000 1.043 14 N HN 0.742 nan 8.380 nan 0.000 0.553 15 T N -2.958 111.666 114.554 0.116 0.000 2.950 15 T HA 0.652 5.001 4.350 -0.000 0.000 0.288 15 T C -0.448 174.256 174.700 0.007 0.000 1.035 15 T CA -0.750 61.340 62.100 -0.017 0.000 1.028 15 T CB 3.034 71.801 68.868 -0.168 0.000 1.109 15 T HN 0.215 nan 8.240 nan 0.000 0.514 16 Q N 0.440 120.237 119.800 -0.004 0.000 2.435 16 Q HA 0.513 4.853 4.340 -0.000 0.000 0.282 16 Q C -1.835 174.154 176.000 -0.018 0.000 1.020 16 Q CA -0.950 54.842 55.803 -0.018 0.000 0.820 16 Q CB 2.126 30.860 28.738 -0.007 0.000 1.436 16 Q HN 0.688 nan 8.270 nan 0.000 0.395 17 I N 3.271 123.789 120.570 -0.086 0.000 2.359 17 I HA 0.310 4.480 4.170 -0.000 0.000 0.294 17 I C -1.042 174.999 176.117 -0.126 0.000 0.987 17 I CA -0.364 60.899 61.300 -0.061 0.000 1.225 17 I CB 0.726 38.683 38.000 -0.071 0.000 1.366 17 I HN 0.657 nan 8.210 nan 0.000 0.466 18 Y N 3.436 123.680 120.300 -0.094 0.000 2.341 18 Y HA 0.277 4.827 4.550 -0.000 0.000 0.338 18 Y C 0.627 176.460 175.900 -0.112 0.000 0.965 18 Y CA -0.613 57.445 58.100 -0.070 0.000 1.108 18 Y CB 1.874 40.305 38.460 -0.048 0.000 1.180 18 Y HN 0.374 nan 8.280 nan 0.000 0.458 19 T N 5.519 120.090 114.554 0.029 0.000 2.747 19 T HA 0.240 4.590 4.350 -0.000 0.000 0.301 19 T C 1.156 175.833 174.700 -0.039 0.000 0.952 19 T CA -0.216 61.871 62.100 -0.021 0.000 0.983 19 T CB 0.212 69.062 68.868 -0.030 0.000 0.930 19 T HN 0.461 nan 8.240 nan 0.000 0.494 20 I N 2.527 123.026 120.570 -0.118 0.000 2.364 20 I HA 0.058 4.228 4.170 -0.000 0.000 0.241 20 I C 1.648 177.678 176.117 -0.144 0.000 1.082 20 I CA 0.725 61.883 61.300 -0.236 0.000 1.401 20 I CB -1.000 36.668 38.000 -0.554 0.000 1.126 20 I HN 0.813 nan 8.210 nan 0.000 0.429 21 N N 2.121 120.764 118.700 -0.095 0.000 2.725 21 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 21 N C -0.652 174.857 175.510 -0.003 0.000 1.031 21 N CA 0.531 53.560 53.050 -0.036 0.000 0.720 21 N CB -0.425 38.048 38.487 -0.023 0.000 0.930 21 N HN 0.474 nan 8.380 nan 0.000 0.543 22 D N -0.379 120.033 120.400 0.020 0.000 2.671 22 D HA 0.280 4.920 4.640 -0.000 0.000 0.273 22 D C -1.071 175.357 176.300 0.214 0.000 1.264 22 D CA -0.534 53.530 54.000 0.107 0.000 0.788 22 D CB 1.100 41.983 40.800 0.138 0.000 1.324 22 D HN 0.318 nan 8.370 nan 0.000 0.424 23 K N 0.641 121.169 120.400 0.214 0.000 2.098 23 K HA 0.569 4.889 4.320 -0.000 0.000 0.244 23 K C 0.107 176.888 176.600 0.302 0.000 1.014 23 K CA -0.727 55.689 56.287 0.215 0.000 0.917 23 K CB 0.938 33.496 32.500 0.098 0.000 1.072 23 K HN 0.351 nan 8.250 nan 0.000 0.477 24 I N 2.295 122.981 120.570 0.194 0.000 2.556 24 I HA -0.081 4.089 4.170 -0.000 0.000 0.284 24 I C 1.135 177.299 176.117 0.078 0.000 1.114 24 I CA -0.307 60.975 61.300 -0.030 0.000 1.418 24 I CB 0.816 38.854 38.000 0.063 0.000 1.394 24 I HN 0.652 nan 8.210 nan 0.000 0.552 25 L N 5.948 127.142 121.223 -0.049 0.000 2.102 25 L HA 0.081 4.421 4.340 -0.000 0.000 0.202 25 L C 0.941 177.867 176.870 0.094 0.000 1.076 25 L CA 1.257 56.131 54.840 0.057 0.000 0.761 25 L CB 0.064 42.134 42.059 0.019 0.000 0.921 25 L HN 0.754 nan 8.230 nan 0.000 0.444 26 S N -2.054 113.612 115.700 -0.056 0.000 2.569 26 S HA 0.485 4.955 4.470 -0.000 0.000 0.280 26 S C -1.240 173.209 174.600 -0.251 0.000 1.111 26 S CA -0.587 57.529 58.200 -0.139 0.000 0.887 26 S CB 1.486 64.622 63.200 -0.107 0.000 1.095 26 S HN 0.191 nan 8.310 nan 0.000 0.476 27 Y N 1.124 121.087 120.300 -0.563 0.000 2.373 27 Y HA 0.645 5.195 4.550 -0.001 0.000 0.336 27 Y C -1.084 174.622 175.900 -0.323 0.000 0.979 27 Y CA -0.211 57.588 58.100 -0.501 0.000 1.080 27 Y CB 2.106 40.065 38.460 -0.835 0.000 1.190 27 Y HN 0.844 nan 8.280 nan 0.000 0.446 28 T N 6.487 120.591 114.554 -0.751 0.000 2.848 28 T HA 0.314 4.663 4.350 -0.000 0.000 0.285 28 T C -1.431 172.864 174.700 -0.674 0.000 0.995 28 T CA -0.765 61.011 62.100 -0.539 0.000 0.970 28 T CB 1.363 70.052 68.868 -0.298 0.000 0.976 28 T HN 0.693 nan 8.240 nan 0.000 0.441 29 E N 1.827 121.758 120.200 -0.449 0.000 2.234 29 E HA 0.571 4.921 4.350 -0.000 0.000 0.266 29 E C -1.309 175.211 176.600 -0.133 0.000 0.877 29 E CA -0.584 55.644 56.400 -0.286 0.000 0.758 29 E CB 1.512 31.133 29.700 -0.130 0.000 1.170 29 E HN 0.533 nan 8.360 nan 0.000 0.415 30 S N 4.039 119.678 115.700 -0.101 0.000 2.521 30 S HA 0.375 4.845 4.470 -0.000 0.000 0.295 30 S C 0.118 174.695 174.600 -0.038 0.000 1.098 30 S CA -0.668 57.494 58.200 -0.062 0.000 0.999 30 S CB 0.914 64.075 63.200 -0.065 0.000 1.034 30 S HN 0.666 nan 8.310 nan 0.000 0.483 31 M N 3.551 123.136 119.600 -0.025 0.000 2.405 31 M HA 0.595 5.075 4.480 -0.000 0.000 0.292 31 M C 0.382 176.674 176.300 -0.015 0.000 1.111 31 M CA -0.568 54.723 55.300 -0.015 0.000 0.979 31 M CB 0.301 32.896 32.600 -0.008 0.000 1.426 31 M HN 0.480 nan 8.290 nan 0.000 0.509 32 A N 1.716 124.525 122.820 -0.019 0.000 2.477 32 A HA 0.580 4.900 4.320 -0.000 0.000 0.246 32 A C 0.881 178.457 177.584 -0.014 0.000 1.078 32 A CA 0.033 52.060 52.037 -0.017 0.000 0.770 32 A CB -0.262 18.726 19.000 -0.020 0.000 1.011 32 A HN 0.626 nan 8.150 nan 0.000 0.494 33 G N 1.094 109.887 108.800 -0.011 0.000 2.178 33 G HA2 0.311 4.270 3.960 -0.000 0.000 0.244 33 G HA3 0.311 4.270 3.960 -0.000 0.000 0.244 33 G C 0.596 175.491 174.900 -0.009 0.000 1.213 33 G CA 0.577 45.672 45.100 -0.009 0.000 0.912 33 G HN 1.043 nan 8.290 nan 0.000 0.474 34 K N 0.267 120.663 120.400 -0.008 0.000 3.553 34 K HA -0.151 4.168 4.320 -0.000 0.000 0.303 34 K C 0.922 177.517 176.600 -0.009 0.000 1.327 34 K CA 1.283 57.566 56.287 -0.007 0.000 0.983 34 K CB -0.550 31.945 32.500 -0.007 0.000 1.275 34 K HN 0.458 nan 8.250 nan 0.000 0.453 35 R N 1.151 121.643 120.500 -0.013 0.000 2.698 35 R HA 0.115 4.455 4.340 -0.000 0.000 0.422 35 R C -1.058 175.228 176.300 -0.024 0.000 1.073 35 R CA -0.143 55.946 56.100 -0.018 0.000 1.054 35 R CB 0.613 30.899 30.300 -0.023 0.000 1.373 35 R HN 0.175 nan 8.270 nan 0.000 0.593 36 E N 2.449 122.638 120.200 -0.018 0.000 1.944 36 E HA 0.178 4.528 4.350 -0.000 0.000 0.272 36 E C 0.656 177.241 176.600 -0.026 0.000 1.195 36 E CA 0.230 56.618 56.400 -0.022 0.000 0.926 36 E CB 0.346 30.037 29.700 -0.015 0.000 1.051 36 E HN 0.270 nan 8.360 nan 0.000 0.404 37 M N -1.000 118.576 119.600 -0.040 0.000 3.008 37 M HA 0.643 5.123 4.480 -0.000 0.000 0.271 37 M C -1.482 174.766 176.300 -0.087 0.000 1.265 37 M CA -1.179 54.094 55.300 -0.045 0.000 0.817 37 M CB 1.460 34.039 32.600 -0.034 0.000 1.638 37 M HN 0.002 nan 8.290 nan 0.000 0.479 38 V N 1.448 121.307 119.914 -0.092 0.000 2.656 38 V HA 0.674 4.793 4.120 -0.000 0.000 0.307 38 V C -1.181 174.825 176.094 -0.147 0.000 1.051 38 V CA -0.480 61.713 62.300 -0.179 0.000 0.893 38 V CB 2.251 33.994 31.823 -0.133 0.000 0.999 38 V HN 0.715 nan 8.190 nan 0.000 0.426 39 I N 5.617 126.050 120.570 -0.227 0.000 2.545 39 I HA 0.629 4.798 4.170 -0.000 0.000 0.292 39 I C -0.468 175.535 176.117 -0.191 0.000 1.040 39 I CA -0.325 60.883 61.300 -0.152 0.000 1.068 39 I CB 1.939 39.853 38.000 -0.144 0.000 1.251 39 I HN 0.592 nan 8.210 nan 0.000 0.424 40 I N 1.738 122.247 120.570 -0.103 0.000 2.828 40 I HA 0.913 5.083 4.170 -0.000 0.000 0.302 40 I C -0.456 175.553 176.117 -0.180 0.000 1.101 40 I CA -0.447 60.763 61.300 -0.151 0.000 1.031 40 I CB 2.448 40.386 38.000 -0.103 0.000 1.231 40 I HN 0.597 nan 8.210 nan 0.000 0.427 41 T N 0.080 114.448 114.554 -0.310 0.000 2.883 41 T HA 0.742 5.092 4.350 -0.000 0.000 0.296 41 T C -0.980 173.421 174.700 -0.499 0.000 1.117 41 T CA -0.595 61.346 62.100 -0.265 0.000 1.006 41 T CB 1.823 70.610 68.868 -0.135 0.000 1.191 41 T HN 0.469 nan 8.240 nan 0.000 0.508 42 F N 0.074 120.056 119.950 0.053 0.000 2.611 42 F HA 0.611 5.138 4.527 -0.000 0.000 0.324 42 F C 1.635 177.464 175.800 0.047 0.000 1.061 42 F CA -1.395 56.650 58.000 0.076 0.000 0.954 42 F CB 2.220 41.285 39.000 0.109 0.000 1.301 42 F HN 0.701 nan 8.300 nan 0.000 0.482 43 K N 0.220 120.765 120.400 0.241 0.000 2.152 43 K HA -0.147 4.172 4.320 -0.000 0.000 0.206 43 K C 1.630 178.304 176.600 0.123 0.000 1.048 43 K CA 1.790 58.162 56.287 0.142 0.000 0.933 43 K CB -0.098 32.479 32.500 0.129 0.000 0.721 43 K HN 0.696 nan 8.250 nan 0.000 0.447 44 S N -1.274 114.518 115.700 0.153 0.000 2.603 44 S HA 0.085 4.555 4.470 -0.000 0.000 0.229 44 S C 1.270 175.922 174.600 0.087 0.000 0.972 44 S CA 0.577 58.841 58.200 0.106 0.000 0.935 44 S CB 0.200 63.461 63.200 0.101 0.000 0.769 44 S HN 0.548 nan 8.310 nan 0.000 0.536 45 G N 0.335 109.190 108.800 0.091 0.000 2.195 45 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.224 45 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.224 45 G C -0.304 174.598 174.900 0.003 0.000 0.990 45 G CA -0.166 44.958 45.100 0.040 0.000 0.639 45 G HN 0.588 nan 8.290 nan 0.000 0.514 46 E N 1.030 121.254 120.200 0.040 0.000 2.354 46 E HA 0.553 4.902 4.350 -0.000 0.000 0.269 46 E C -0.161 176.300 176.600 -0.231 0.000 1.036 46 E CA 0.490 56.808 56.400 -0.136 0.000 0.876 46 E CB 1.016 30.679 29.700 -0.062 0.000 1.009 46 E HN 0.115 nan 8.360 nan 0.000 0.416 47 T N 2.967 117.180 114.554 -0.568 0.000 2.881 47 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 47 T C -1.141 173.133 174.700 -0.709 0.000 1.000 47 T CA -0.620 61.218 62.100 -0.436 0.000 0.978 47 T CB 0.347 69.072 68.868 -0.238 0.000 0.997 47 T HN 0.217 nan 8.240 nan 0.000 0.443 48 F N 1.552 121.496 119.950 -0.011 0.000 2.620 48 F HA 0.659 5.186 4.527 -0.000 0.000 0.320 48 F C 0.169 175.959 175.800 -0.016 0.000 1.069 48 F CA -1.087 56.906 58.000 -0.012 0.000 0.953 48 F CB 1.964 40.972 39.000 0.012 0.000 1.322 48 F HN 0.494 nan 8.300 nan 0.000 0.479 49 Q N -0.257 119.666 119.800 0.205 0.000 2.484 49 Q HA 0.846 5.186 4.340 -0.000 0.000 0.285 49 Q C -2.161 173.910 176.000 0.118 0.000 1.097 49 Q CA -1.129 54.736 55.803 0.104 0.000 0.802 49 Q CB 2.568 31.343 28.738 0.062 0.000 1.444 49 Q HN 0.420 nan 8.270 nan 0.000 0.429 50 V N 1.777 121.734 119.914 0.072 0.000 2.357 50 V HA 0.246 4.366 4.120 -0.000 0.000 0.284 50 V C -0.338 175.792 176.094 0.060 0.000 1.018 50 V CA -0.620 61.726 62.300 0.077 0.000 0.841 50 V CB 1.217 33.067 31.823 0.046 0.000 0.991 50 V HN 0.772 nan 8.190 nan 0.000 0.437 51 E N 2.538 122.797 120.200 0.098 0.000 2.418 51 E HA 0.186 4.536 4.350 -0.000 0.000 0.261 51 E C -0.398 176.242 176.600 0.066 0.000 1.070 51 E CA -0.360 56.101 56.400 0.100 0.000 0.931 51 E CB 1.141 30.946 29.700 0.175 0.000 0.954 51 E HN 0.463 nan 8.360 nan 0.000 0.439 52 V N 4.589 124.540 119.914 0.062 0.000 2.540 52 V HA 0.014 4.134 4.120 -0.000 0.000 0.297 52 V C -1.986 174.164 176.094 0.093 0.000 1.024 52 V CA -1.123 61.201 62.300 0.039 0.000 1.105 52 V CB 0.181 32.020 31.823 0.027 0.000 0.938 52 V HN 0.598 nan 8.190 nan 0.000 0.482 53 P HA 0.313 nan 4.420 nan 0.000 0.266 53 P C 0.310 177.733 177.300 0.205 0.000 1.195 53 P CA 0.645 63.766 63.100 0.036 0.000 0.768 53 P CB 0.645 32.309 31.700 -0.061 0.000 0.838 54 G N 0.141 109.193 108.800 0.420 0.000 2.731 54 G HA2 0.324 4.284 3.960 -0.000 0.000 0.309 54 G HA3 0.324 4.284 3.960 -0.000 0.000 0.309 54 G C 0.830 175.759 174.900 0.048 0.000 1.273 54 G CA 0.110 45.288 45.100 0.129 0.000 0.798 54 G HN 0.336 nan 8.290 nan 0.000 0.509 55 S N -0.339 115.341 115.700 -0.033 0.000 2.419 55 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 55 S C 1.922 176.459 174.600 -0.104 0.000 1.016 55 S CA 2.098 60.268 58.200 -0.050 0.000 0.974 55 S CB -0.239 62.931 63.200 -0.049 0.000 0.786 55 S HN 0.736 nan 8.310 nan 0.000 0.492 56 Q N 1.195 120.857 119.800 -0.230 0.000 2.435 56 Q HA -0.004 4.336 4.340 -0.000 0.000 0.207 56 Q C -0.470 175.323 176.000 -0.345 0.000 0.956 56 Q CA 0.763 56.369 55.803 -0.328 0.000 0.917 56 Q CB -0.802 27.657 28.738 -0.465 0.000 0.997 56 Q HN 0.800 nan 8.270 nan 0.000 0.497 57 H N 1.468 120.490 119.070 -0.080 0.000 2.488 57 H HA 0.423 4.978 4.556 -0.001 0.000 0.322 57 H C 0.359 175.672 175.328 -0.025 0.000 1.078 57 H CA -0.808 55.206 56.048 -0.057 0.000 1.260 57 H CB 1.157 30.891 29.762 -0.047 0.000 1.425 57 H HN 0.225 nan 8.280 nan 0.000 0.471 58 I N -0.868 119.770 120.570 0.114 0.000 3.156 58 I HA 0.176 4.346 4.170 -0.000 0.000 0.306 58 I C 0.638 176.796 176.117 0.068 0.000 1.048 58 I CA -0.508 60.836 61.300 0.072 0.000 1.207 58 I CB 0.822 38.861 38.000 0.064 0.000 1.456 58 I HN 0.476 nan 8.210 nan 0.000 0.616 59 D N 1.224 121.652 120.400 0.047 0.000 2.116 59 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 59 D C 2.245 178.565 176.300 0.034 0.000 0.998 59 D CA 2.500 56.521 54.000 0.035 0.000 0.836 59 D CB 0.028 40.844 40.800 0.027 0.000 0.951 59 D HN 0.791 nan 8.370 nan 0.000 0.449 60 S N -0.453 115.271 115.700 0.041 0.000 2.442 60 S HA -0.204 4.266 4.470 -0.000 0.000 0.236 60 S C 1.761 176.386 174.600 0.041 0.000 1.007 60 S CA 0.756 58.980 58.200 0.041 0.000 0.965 60 S CB -0.290 62.939 63.200 0.049 0.000 0.773 60 S HN 0.334 nan 8.310 nan 0.000 0.504 61 Q N 0.487 120.317 119.800 0.050 0.000 2.269 61 Q HA 0.082 4.422 4.340 -0.000 0.000 0.201 61 Q C 1.777 177.763 176.000 -0.024 0.000 0.946 61 Q CA 0.455 56.282 55.803 0.039 0.000 0.877 61 Q CB 0.011 28.805 28.738 0.094 0.000 0.963 61 Q HN 0.354 nan 8.270 nan 0.000 0.472 62 K N 1.259 121.644 120.400 -0.023 0.000 2.044 62 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 62 K C 1.780 178.355 176.600 -0.042 0.000 1.049 62 K CA 1.371 57.628 56.287 -0.051 0.000 0.927 62 K CB -0.225 32.262 32.500 -0.021 0.000 0.713 62 K HN 0.195 nan 8.250 nan 0.000 0.443 63 K N 0.334 120.725 120.400 -0.016 0.000 2.057 63 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 63 K C 2.206 178.800 176.600 -0.008 0.000 1.050 63 K CA 1.059 57.340 56.287 -0.009 0.000 0.935 63 K CB -0.154 32.347 32.500 0.002 0.000 0.715 63 K HN 0.134 nan 8.250 nan 0.000 0.439 64 A N 1.598 124.416 122.820 -0.004 0.000 2.015 64 A HA -0.096 4.223 4.320 -0.000 0.000 0.219 64 A C 2.122 179.702 177.584 -0.007 0.000 1.163 64 A CA 0.992 53.031 52.037 0.004 0.000 0.646 64 A CB -0.521 18.492 19.000 0.022 0.000 0.806 64 A HN 0.155 nan 8.150 nan 0.000 0.448 65 I N -0.356 120.189 120.570 -0.041 0.000 2.202 65 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 65 I C 2.396 178.493 176.117 -0.032 0.000 1.091 65 I CA 1.186 62.447 61.300 -0.065 0.000 1.368 65 I CB -0.334 37.566 38.000 -0.168 0.000 1.058 65 I HN 0.260 nan 8.210 nan 0.000 0.410 66 E N 0.663 120.845 120.200 -0.029 0.000 2.077 66 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 66 E C 2.143 178.746 176.600 0.006 0.000 0.989 66 E CA 1.077 57.472 56.400 -0.009 0.000 0.800 66 E CB -0.455 29.239 29.700 -0.009 0.000 0.746 66 E HN 0.441 nan 8.360 nan 0.000 0.452 67 R N 0.212 120.715 120.500 0.006 0.000 2.096 67 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 67 R C 2.296 178.608 176.300 0.021 0.000 1.127 67 R CA 1.588 57.696 56.100 0.013 0.000 0.968 67 R CB -0.186 30.121 30.300 0.011 0.000 0.861 67 R HN 0.064 nan 8.270 nan 0.000 0.440 68 M N 1.172 120.785 119.600 0.021 0.000 2.117 68 M HA -0.109 4.371 4.480 -0.000 0.000 0.262 68 M C 1.597 177.928 176.300 0.051 0.000 1.065 68 M CA 1.815 57.134 55.300 0.032 0.000 1.114 68 M CB 0.014 32.633 32.600 0.031 0.000 1.361 68 M HN 0.021 nan 8.290 nan 0.000 0.408 69 K N -0.330 120.101 120.400 0.051 0.000 2.097 69 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 69 K C 1.591 178.251 176.600 0.100 0.000 1.050 69 K CA 1.393 57.731 56.287 0.085 0.000 0.938 69 K CB -0.272 32.266 32.500 0.064 0.000 0.718 69 K HN 0.350 nan 8.250 nan 0.000 0.442 70 D N 0.191 120.627 120.400 0.060 0.000 2.097 70 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 70 D C 1.832 178.155 176.300 0.039 0.000 0.989 70 D CA 1.309 55.335 54.000 0.043 0.000 0.827 70 D CB -0.380 40.435 40.800 0.025 0.000 0.966 70 D HN 0.096 nan 8.370 nan 0.000 0.456 71 T N 1.068 115.647 114.554 0.042 0.000 2.720 71 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 71 T C 2.173 176.907 174.700 0.058 0.000 1.037 71 T CA 0.635 62.758 62.100 0.039 0.000 1.144 71 T CB -0.237 68.652 68.868 0.035 0.000 0.864 71 T HN 0.134 nan 8.240 nan 0.000 0.444 72 L N 0.269 121.548 121.223 0.094 0.000 2.093 72 L HA -0.002 4.337 4.340 -0.000 0.000 0.208 72 L C 2.852 179.794 176.870 0.119 0.000 1.085 72 L CA 1.130 56.057 54.840 0.145 0.000 0.755 72 L CB -0.487 41.689 42.059 0.195 0.000 0.904 72 L HN 0.152 nan 8.230 nan 0.000 0.435 73 R N 0.504 121.028 120.500 0.041 0.000 2.062 73 R HA -0.195 4.145 4.340 -0.000 0.000 0.231 73 R C 2.323 178.540 176.300 -0.139 0.000 1.136 73 R CA 1.657 57.596 56.100 -0.269 0.000 0.948 73 R CB -0.255 29.913 30.300 -0.219 0.000 0.845 73 R HN 0.163 nan 8.270 nan 0.000 0.430 74 I N 0.899 121.436 120.570 -0.054 0.000 2.394 74 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 74 I C 1.612 177.713 176.117 -0.027 0.000 1.136 74 I CA 1.702 62.977 61.300 -0.041 0.000 1.425 74 I CB -0.241 37.744 38.000 -0.024 0.000 1.079 74 I HN 0.182 nan 8.210 nan 0.000 0.425 75 T N -0.456 114.104 114.554 0.010 0.000 2.777 75 T HA -0.216 4.133 4.350 -0.000 0.000 0.266 75 T C 1.715 176.428 174.700 0.020 0.000 1.040 75 T CA 1.815 63.931 62.100 0.027 0.000 1.141 75 T CB -0.543 68.364 68.868 0.066 0.000 0.868 75 T HN 0.483 nan 8.240 nan 0.000 0.444 76 Y N 1.943 122.203 120.300 -0.067 0.000 2.114 76 Y HA -0.054 4.496 4.550 -0.001 0.000 0.284 76 Y C 1.982 177.828 175.900 -0.090 0.000 1.143 76 Y CA 1.080 59.132 58.100 -0.080 0.000 1.135 76 Y CB -0.641 37.733 38.460 -0.143 0.000 0.980 76 Y HN 0.099 nan 8.280 nan 0.000 0.499 77 L N -0.221 120.843 121.223 -0.265 0.000 2.042 77 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 77 L C 2.318 179.039 176.870 -0.248 0.000 1.076 77 L CA 2.096 56.760 54.840 -0.293 0.000 0.749 77 L CB -1.022 40.961 42.059 -0.126 0.000 0.893 77 L HN 0.424 nan 8.230 nan 0.000 0.432 78 T N -4.260 110.196 114.554 -0.164 0.000 3.129 78 T HA 0.042 4.392 4.350 -0.000 0.000 0.251 78 T C 0.610 175.239 174.700 -0.118 0.000 1.117 78 T CA -0.102 61.928 62.100 -0.116 0.000 1.034 78 T CB -0.120 68.707 68.868 -0.067 0.000 0.968 78 T HN 0.391 nan 8.240 nan 0.000 0.526 79 E N 0.958 121.057 120.200 -0.168 0.000 2.389 79 E HA -0.141 4.209 4.350 -0.000 0.000 0.243 79 E C -0.831 175.743 176.600 -0.043 0.000 1.154 79 E CA 0.370 56.697 56.400 -0.122 0.000 0.723 79 E CB -2.216 27.413 29.700 -0.117 0.000 1.261 79 E HN 0.542 nan 8.360 nan 0.000 0.390 80 T N 1.123 115.665 114.554 -0.021 0.000 2.869 80 T HA 0.169 4.519 4.350 -0.000 0.000 0.295 80 T C 0.476 175.203 174.700 0.044 0.000 0.987 80 T CA -0.430 61.675 62.100 0.008 0.000 1.109 80 T CB 1.140 70.013 68.868 0.009 0.000 0.932 80 T HN 0.051 nan 8.240 nan 0.000 0.518 81 K N 2.784 123.208 120.400 0.041 0.000 2.350 81 K HA 0.276 4.595 4.320 -0.000 0.000 0.279 81 K C -0.158 176.478 176.600 0.059 0.000 1.027 81 K CA -0.087 56.236 56.287 0.059 0.000 0.969 81 K CB 0.587 33.109 32.500 0.037 0.000 0.954 81 K HN 0.532 nan 8.250 nan 0.000 0.474 82 I N 2.593 123.213 120.570 0.083 0.000 2.359 82 I HA -0.029 4.141 4.170 -0.000 0.000 0.294 82 I C 1.092 177.204 176.117 -0.009 0.000 0.987 82 I CA -0.179 61.152 61.300 0.052 0.000 1.225 82 I CB 1.553 39.617 38.000 0.107 0.000 1.366 82 I HN 0.712 nan 8.210 nan 0.000 0.466 83 D N 5.513 125.900 120.400 -0.021 0.000 2.165 83 D HA 0.060 4.700 4.640 -0.000 0.000 0.213 83 D C 0.173 176.435 176.300 -0.063 0.000 0.983 83 D CA 1.595 55.574 54.000 -0.036 0.000 0.881 83 D CB 0.521 41.306 40.800 -0.025 0.000 1.028 83 D HN 0.382 nan 8.370 nan 0.000 0.457 84 K N -0.550 119.811 120.400 -0.066 0.000 2.443 84 K HA 0.594 4.914 4.320 -0.000 0.000 0.251 84 K C -1.063 175.471 176.600 -0.111 0.000 0.972 84 K CA -0.807 55.432 56.287 -0.081 0.000 0.833 84 K CB 2.626 35.090 32.500 -0.060 0.000 1.317 84 K HN 0.029 nan 8.250 nan 0.000 0.441 85 L N 0.933 122.074 121.223 -0.137 0.000 2.408 85 L HA 0.467 4.807 4.340 -0.000 0.000 0.268 85 L C -1.007 175.775 176.870 -0.146 0.000 0.986 85 L CA -1.065 53.650 54.840 -0.208 0.000 0.820 85 L CB 2.129 43.918 42.059 -0.449 0.000 1.303 85 L HN 0.714 nan 8.230 nan 0.000 0.411 86 c N 4.702 123.193 118.600 -0.182 0.000 2.281 86 c HA 0.828 5.397 4.570 -0.000 0.000 0.325 86 c C -0.104 173.820 174.090 -0.276 0.000 1.282 86 c CA -0.395 55.818 56.329 -0.193 0.000 1.640 86 c CB 0.249 42.618 42.510 -0.235 0.000 2.288 86 c HN 0.608 nan 8.230 nan 0.000 0.507 87 V N 4.163 123.966 119.914 -0.185 0.000 2.962 87 V HA 0.701 4.821 4.120 -0.000 0.000 0.313 87 V C -0.932 175.110 176.094 -0.087 0.000 1.099 87 V CA -0.839 61.379 62.300 -0.137 0.000 0.971 87 V CB 1.765 33.608 31.823 0.032 0.000 1.028 87 V HN 0.919 nan 8.190 nan 0.000 0.430 88 W N 3.576 124.919 121.300 0.072 0.000 2.335 88 W HA 0.330 4.990 4.660 -0.000 0.000 0.306 88 W C 0.596 177.180 176.519 0.109 0.000 1.216 88 W CA -0.091 57.298 57.345 0.074 0.000 1.237 88 W CB 1.347 30.831 29.460 0.040 0.000 1.243 88 W HN 1.028 nan 8.180 nan 0.000 0.493 89 N N 1.173 120.059 118.700 0.311 0.000 2.398 89 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 89 N C 0.445 176.066 175.510 0.185 0.000 1.122 89 N CA 0.217 53.412 53.050 0.242 0.000 0.866 89 N CB -0.405 38.210 38.487 0.212 0.000 0.970 89 N HN 0.252 nan 8.380 nan 0.000 0.462 90 N N -0.265 118.548 118.700 0.188 0.000 2.295 90 N HA 0.110 4.850 4.740 -0.000 0.000 0.221 90 N C -0.670 174.889 175.510 0.081 0.000 1.129 90 N CA -0.010 53.109 53.050 0.115 0.000 0.836 90 N CB 0.284 38.827 38.487 0.093 0.000 1.040 90 N HN -0.049 nan 8.380 nan 0.000 0.494 91 K N -0.682 119.780 120.400 0.105 0.000 2.508 91 K HA 0.541 4.861 4.320 -0.000 0.000 0.260 91 K C -1.315 175.329 176.600 0.074 0.000 0.949 91 K CA -0.402 55.928 56.287 0.072 0.000 0.834 91 K CB 1.979 34.528 32.500 0.083 0.000 1.365 91 K HN -0.046 nan 8.250 nan 0.000 0.437 92 T N 3.497 118.076 114.554 0.042 0.000 2.847 92 T HA 0.494 4.843 4.350 -0.000 0.000 0.291 92 T C -2.347 172.358 174.700 0.010 0.000 0.998 92 T CA -1.270 60.844 62.100 0.024 0.000 0.967 92 T CB 1.339 70.213 68.868 0.011 0.000 0.954 92 T HN 0.418 nan 8.240 nan 0.000 0.441 93 P HA 0.281 nan 4.420 nan 0.000 0.275 93 P C -0.386 176.949 177.300 0.059 0.000 1.266 93 P CA -0.754 62.337 63.100 -0.015 0.000 0.793 93 P CB 0.596 32.254 31.700 -0.070 0.000 1.074 94 N N -0.206 118.544 118.700 0.083 0.000 2.407 94 N HA 0.032 4.772 4.740 -0.000 0.000 0.250 94 N C 0.239 175.927 175.510 0.296 0.000 1.236 94 N CA 0.345 53.529 53.050 0.224 0.000 0.879 94 N CB -0.090 38.578 38.487 0.303 0.000 1.088 94 N HN 0.317 nan 8.380 nan 0.000 0.450 95 S N 1.745 117.627 115.700 0.303 0.000 2.480 95 S HA 0.427 4.896 4.470 -0.000 0.000 0.286 95 S C 0.182 174.975 174.600 0.321 0.000 1.180 95 S CA -0.849 57.544 58.200 0.321 0.000 1.075 95 S CB 0.172 63.574 63.200 0.336 0.000 0.996 95 S HN 0.352 nan 8.310 nan 0.000 0.487 96 I N 4.717 125.413 120.570 0.211 0.000 2.533 96 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 96 I C 1.150 177.307 176.117 0.067 0.000 1.109 96 I CA -0.163 61.170 61.300 0.054 0.000 1.412 96 I CB 1.086 39.091 38.000 0.009 0.000 1.396 96 I HN 0.882 nan 8.210 nan 0.000 0.543 97 A N 5.462 128.127 122.820 -0.259 0.000 1.993 97 A HA 0.710 5.030 4.320 -0.000 0.000 0.207 97 A C 0.816 178.227 177.584 -0.288 0.000 1.224 97 A CA 0.738 52.449 52.037 -0.543 0.000 0.749 97 A CB 0.271 18.404 19.000 -1.444 0.000 0.884 97 A HN 0.738 nan 8.150 nan 0.000 0.467 98 A N -1.071 121.602 122.820 -0.244 0.000 2.612 98 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 98 A C -1.260 176.248 177.584 -0.127 0.000 1.075 98 A CA -0.258 51.688 52.037 -0.152 0.000 0.680 98 A CB 0.760 19.667 19.000 -0.154 0.000 1.279 98 A HN 0.686 nan 8.150 nan 0.000 0.411 99 I N 0.401 120.923 120.570 -0.080 0.000 2.730 99 I HA 0.756 4.926 4.170 -0.000 0.000 0.298 99 I C -0.673 175.417 176.117 -0.045 0.000 1.089 99 I CA -0.381 60.880 61.300 -0.065 0.000 1.041 99 I CB 2.182 40.162 38.000 -0.032 0.000 1.235 99 I HN 0.719 nan 8.210 nan 0.000 0.423 100 S N 7.087 122.762 115.700 -0.042 0.000 2.536 100 S HA 0.807 5.276 4.470 -0.000 0.000 0.287 100 S C -1.097 173.492 174.600 -0.018 0.000 1.101 100 S CA -0.645 57.537 58.200 -0.029 0.000 0.950 100 S CB 1.446 64.624 63.200 -0.037 0.000 1.056 100 S HN 0.603 nan 8.310 nan 0.000 0.481 101 M N 3.711 123.306 119.600 -0.009 0.000 2.433 101 M HA 0.517 4.996 4.480 -0.000 0.000 0.290 101 M C -1.220 175.079 176.300 -0.003 0.000 1.173 101 M CA -0.634 54.665 55.300 -0.001 0.000 0.905 101 M CB 2.647 35.252 32.600 0.009 0.000 1.692 101 M HN 0.722 nan 8.290 nan 0.000 0.462 102 K N 1.623 122.022 120.400 -0.002 0.000 2.502 102 K HA 0.854 5.174 4.320 -0.000 0.000 0.257 102 K C -1.079 175.520 176.600 -0.001 0.000 0.938 102 K CA -0.630 55.655 56.287 -0.003 0.000 0.819 102 K CB 2.325 34.821 32.500 -0.006 0.000 1.333 102 K HN 0.906 nan 8.250 nan 0.000 0.434 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667