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 1lti_1_D 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 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.225 nan 4.420 nan 0.000 0.266 2 P C 0.201 177.506 177.300 0.008 0.000 1.193 2 P CA 0.116 63.223 63.100 0.012 0.000 0.770 2 P CB 0.462 32.177 31.700 0.024 0.000 0.836 3 Q N -0.303 119.499 119.800 0.002 0.000 2.317 3 Q HA 0.104 4.444 4.340 -0.001 0.000 0.220 3 Q C 0.425 176.423 176.000 -0.002 0.000 0.873 3 Q CA 0.527 56.330 55.803 0.000 0.000 0.936 3 Q CB 0.664 29.401 28.738 -0.002 0.000 1.105 3 Q HN 0.711 nan 8.270 nan 0.000 0.520 4 T N -3.825 110.727 114.554 -0.003 0.000 2.841 4 T HA 0.376 4.725 4.350 -0.001 0.000 0.296 4 T C 0.631 175.326 174.700 -0.009 0.000 1.166 4 T CA -0.798 61.297 62.100 -0.008 0.000 1.007 4 T CB 0.977 69.837 68.868 -0.012 0.000 1.253 4 T HN 0.031 nan 8.240 nan 0.000 0.511 5 I N 0.479 121.038 120.570 -0.018 0.000 2.315 5 I HA -0.101 4.069 4.170 -0.001 0.000 0.248 5 I C 2.132 178.233 176.117 -0.027 0.000 1.117 5 I CA 1.532 62.816 61.300 -0.026 0.000 1.404 5 I CB -0.236 37.739 38.000 -0.041 0.000 1.071 5 I HN 0.858 nan 8.210 nan 0.000 0.419 6 T N 0.284 114.821 114.554 -0.027 0.000 2.737 6 T HA -0.247 4.103 4.350 -0.001 0.000 0.265 6 T C 1.714 176.403 174.700 -0.018 0.000 1.038 6 T CA 1.795 63.878 62.100 -0.028 0.000 1.144 6 T CB -0.251 68.599 68.868 -0.030 0.000 0.866 6 T HN 0.493 nan 8.240 nan 0.000 0.434 7 E N 0.699 120.892 120.200 -0.013 0.000 2.110 7 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 7 E C 2.212 178.813 176.600 0.002 0.000 0.988 7 E CA 0.726 57.121 56.400 -0.009 0.000 0.804 7 E CB -0.199 29.495 29.700 -0.009 0.000 0.745 7 E HN 0.469 nan 8.360 nan 0.000 0.458 8 L N 0.206 121.440 121.223 0.018 0.000 2.109 8 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 8 L C 2.582 179.523 176.870 0.119 0.000 1.086 8 L CA 1.178 56.056 54.840 0.063 0.000 0.760 8 L CB -0.368 41.729 42.059 0.064 0.000 0.910 8 L HN 0.361 nan 8.230 nan 0.000 0.437 9 c N -0.096 118.540 118.600 0.060 0.000 2.413 9 c HA -0.152 4.418 4.570 -0.001 0.000 0.277 9 c C 2.938 177.080 174.090 0.086 0.000 1.265 9 c CA 1.493 57.857 56.329 0.059 0.000 1.752 9 c CB -0.868 41.621 42.510 -0.035 0.000 1.998 9 c HN 0.675 nan 8.230 nan 0.000 0.489 10 S N 0.386 116.099 115.700 0.022 0.000 2.537 10 S HA -0.118 4.352 4.470 -0.001 0.000 0.240 10 S C 1.277 175.842 174.600 -0.057 0.000 0.981 10 S CA 0.960 59.155 58.200 -0.009 0.000 0.948 10 S CB -0.472 62.716 63.200 -0.021 0.000 0.759 10 S HN 0.755 nan 8.310 nan 0.000 0.531 11 E N -0.376 119.746 120.200 -0.129 0.000 2.489 11 E HA 0.077 4.426 4.350 -0.001 0.000 0.193 11 E C -0.722 175.508 176.600 -0.616 0.000 1.057 11 E CA 0.241 56.428 56.400 -0.355 0.000 0.866 11 E CB 0.213 29.633 29.700 -0.468 0.000 0.916 11 E HN 0.519 nan 8.360 nan 0.000 0.500 12 Y N 0.412 120.734 120.300 0.037 0.000 2.446 12 Y HA 0.363 4.912 4.550 -0.001 0.000 0.338 12 Y C 0.645 176.606 175.900 0.101 0.000 1.055 12 Y CA -1.122 57.038 58.100 0.099 0.000 1.101 12 Y CB 1.013 39.548 38.460 0.124 0.000 1.221 12 Y HN -0.277 nan 8.280 nan 0.000 0.460 13 R N 1.694 122.356 120.500 0.270 0.000 2.500 13 R HA 0.201 4.540 4.340 -0.001 0.000 0.275 13 R C -0.120 176.351 176.300 0.285 0.000 1.051 13 R CA -0.309 55.912 56.100 0.201 0.000 1.088 13 R CB 0.502 30.888 30.300 0.143 0.000 1.063 13 R HN 0.872 nan 8.270 nan 0.000 0.511 14 N N -0.360 118.465 118.700 0.209 0.000 2.829 14 N HA -0.151 4.589 4.740 -0.001 0.000 0.250 14 N C -0.420 175.244 175.510 0.256 0.000 1.090 14 N CA 1.647 54.839 53.050 0.236 0.000 0.781 14 N CB -1.257 37.397 38.487 0.279 0.000 1.124 14 N HN 0.831 nan 8.380 nan 0.000 0.559 15 T N -1.891 112.754 114.554 0.151 0.000 2.950 15 T HA 0.709 5.058 4.350 -0.001 0.000 0.288 15 T C -0.055 174.660 174.700 0.026 0.000 1.035 15 T CA -0.680 61.434 62.100 0.023 0.000 1.028 15 T CB 2.887 71.682 68.868 -0.122 0.000 1.109 15 T HN 0.307 nan 8.240 nan 0.000 0.514 16 Q N 0.667 120.473 119.800 0.010 0.000 2.435 16 Q HA 0.619 4.959 4.340 -0.001 0.000 0.282 16 Q C -1.657 174.323 176.000 -0.034 0.000 1.020 16 Q CA -1.199 54.594 55.803 -0.018 0.000 0.820 16 Q CB 1.617 30.344 28.738 -0.019 0.000 1.436 16 Q HN 0.587 nan 8.270 nan 0.000 0.395 17 I N 2.057 122.561 120.570 -0.110 0.000 2.359 17 I HA 0.364 4.533 4.170 -0.001 0.000 0.294 17 I C -1.067 174.935 176.117 -0.191 0.000 0.987 17 I CA -0.732 60.510 61.300 -0.096 0.000 1.225 17 I CB 0.889 38.835 38.000 -0.090 0.000 1.366 17 I HN 0.695 nan 8.210 nan 0.000 0.466 18 Y N 3.294 123.538 120.300 -0.093 0.000 2.341 18 Y HA 0.261 4.811 4.550 -0.001 0.000 0.338 18 Y C 0.543 176.369 175.900 -0.123 0.000 0.965 18 Y CA -0.492 57.562 58.100 -0.076 0.000 1.108 18 Y CB 1.940 40.361 38.460 -0.066 0.000 1.180 18 Y HN 0.383 nan 8.280 nan 0.000 0.458 19 T N 5.631 120.193 114.554 0.013 0.000 2.747 19 T HA 0.233 4.583 4.350 -0.001 0.000 0.301 19 T C 1.119 175.785 174.700 -0.055 0.000 0.952 19 T CA -0.256 61.822 62.100 -0.036 0.000 0.983 19 T CB 0.285 69.129 68.868 -0.040 0.000 0.930 19 T HN 0.462 nan 8.240 nan 0.000 0.494 20 I N 2.460 122.946 120.570 -0.140 0.000 2.364 20 I HA 0.054 4.223 4.170 -0.001 0.000 0.241 20 I C 1.648 177.663 176.117 -0.169 0.000 1.082 20 I CA 0.742 61.880 61.300 -0.270 0.000 1.401 20 I CB -0.994 36.665 38.000 -0.568 0.000 1.126 20 I HN 0.818 nan 8.210 nan 0.000 0.429 21 N N 2.293 120.923 118.700 -0.117 0.000 2.714 21 N HA -0.220 4.520 4.740 -0.001 0.000 0.253 21 N C -0.711 174.778 175.510 -0.035 0.000 1.024 21 N CA 0.604 53.619 53.050 -0.057 0.000 0.726 21 N CB -0.491 37.973 38.487 -0.038 0.000 0.908 21 N HN 0.523 nan 8.380 nan 0.000 0.542 22 D N -0.373 120.011 120.400 -0.026 0.000 2.683 22 D HA 0.275 4.915 4.640 -0.001 0.000 0.246 22 D C -1.073 175.315 176.300 0.148 0.000 1.238 22 D CA -0.573 53.458 54.000 0.052 0.000 0.759 22 D CB 0.981 41.817 40.800 0.060 0.000 1.349 22 D HN 0.319 nan 8.370 nan 0.000 0.426 23 K N 0.873 121.378 120.400 0.175 0.000 2.107 23 K HA 0.571 4.890 4.320 -0.001 0.000 0.251 23 K C 0.099 176.904 176.600 0.341 0.000 1.012 23 K CA -0.439 55.969 56.287 0.202 0.000 0.920 23 K CB 0.415 32.972 32.500 0.095 0.000 1.033 23 K HN 0.393 nan 8.250 nan 0.000 0.478 24 I N 2.036 122.780 120.570 0.289 0.000 2.634 24 I HA -0.051 4.119 4.170 -0.001 0.000 0.284 24 I C 0.920 177.154 176.117 0.195 0.000 1.124 24 I CA -0.249 61.149 61.300 0.164 0.000 1.417 24 I CB 0.700 38.823 38.000 0.205 0.000 1.396 24 I HN 0.622 nan 8.210 nan 0.000 0.571 25 L N 5.327 126.586 121.223 0.059 0.000 2.168 25 L HA 0.112 4.452 4.340 -0.001 0.000 0.203 25 L C 0.837 177.803 176.870 0.160 0.000 1.078 25 L CA 1.128 56.041 54.840 0.121 0.000 0.780 25 L CB 0.106 42.199 42.059 0.057 0.000 0.939 25 L HN 0.783 nan 8.230 nan 0.000 0.451 26 S N -2.281 113.409 115.700 -0.017 0.000 2.588 26 S HA 0.505 4.974 4.470 -0.001 0.000 0.275 26 S C -1.280 173.125 174.600 -0.325 0.000 1.130 26 S CA -0.609 57.500 58.200 -0.152 0.000 0.855 26 S CB 1.546 64.681 63.200 -0.108 0.000 1.116 26 S HN 0.158 nan 8.310 nan 0.000 0.472 27 Y N 0.423 120.340 120.300 -0.638 0.000 2.442 27 Y HA 0.687 5.237 4.550 -0.001 0.000 0.344 27 Y C -1.222 174.482 175.900 -0.326 0.000 0.976 27 Y CA -0.225 57.548 58.100 -0.545 0.000 1.040 27 Y CB 2.319 40.246 38.460 -0.889 0.000 1.228 27 Y HN 0.879 nan 8.280 nan 0.000 0.451 28 T N 6.062 120.113 114.554 -0.839 0.000 2.928 28 T HA 0.295 4.644 4.350 -0.001 0.000 0.296 28 T C -1.625 172.652 174.700 -0.706 0.000 1.000 28 T CA -0.771 60.980 62.100 -0.582 0.000 0.989 28 T CB 1.392 70.070 68.868 -0.315 0.000 1.005 28 T HN 0.687 nan 8.240 nan 0.000 0.442 29 E N 1.834 121.743 120.200 -0.484 0.000 2.248 29 E HA 0.620 4.970 4.350 -0.001 0.000 0.267 29 E C -1.294 175.217 176.600 -0.149 0.000 0.877 29 E CA -0.618 55.598 56.400 -0.307 0.000 0.759 29 E CB 1.594 31.205 29.700 -0.149 0.000 1.182 29 E HN 0.538 nan 8.360 nan 0.000 0.418 30 S N 3.935 119.571 115.700 -0.107 0.000 2.538 30 S HA 0.377 4.846 4.470 -0.001 0.000 0.288 30 S C 0.048 174.623 174.600 -0.042 0.000 1.108 30 S CA -0.665 57.494 58.200 -0.068 0.000 0.971 30 S CB 0.981 64.138 63.200 -0.073 0.000 1.041 30 S HN 0.663 nan 8.310 nan 0.000 0.483 31 M N 3.366 122.949 119.600 -0.028 0.000 2.405 31 M HA 0.593 5.072 4.480 -0.001 0.000 0.292 31 M C 0.443 176.733 176.300 -0.017 0.000 1.111 31 M CA -0.566 54.723 55.300 -0.018 0.000 0.979 31 M CB 0.297 32.892 32.600 -0.010 0.000 1.426 31 M HN 0.505 nan 8.290 nan 0.000 0.509 32 A N 1.890 124.697 122.820 -0.022 0.000 2.520 32 A HA 0.536 4.856 4.320 -0.001 0.000 0.245 32 A C 0.932 178.506 177.584 -0.016 0.000 1.072 32 A CA 0.120 52.145 52.037 -0.019 0.000 0.761 32 A CB -0.397 18.589 19.000 -0.023 0.000 1.004 32 A HN 0.637 nan 8.150 nan 0.000 0.499 33 G N 1.449 110.241 108.800 -0.013 0.000 2.150 33 G HA2 0.302 4.262 3.960 -0.001 0.000 0.250 33 G HA3 0.302 4.262 3.960 -0.001 0.000 0.250 33 G C 0.608 175.501 174.900 -0.011 0.000 1.179 33 G CA 0.559 45.652 45.100 -0.011 0.000 0.934 33 G HN 1.086 nan 8.290 nan 0.000 0.453 34 K N 0.174 120.568 120.400 -0.010 0.000 3.553 34 K HA -0.148 4.171 4.320 -0.001 0.000 0.303 34 K C 0.963 177.556 176.600 -0.011 0.000 1.327 34 K CA 1.290 57.572 56.287 -0.009 0.000 0.983 34 K CB -0.662 31.833 32.500 -0.009 0.000 1.275 34 K HN 0.425 nan 8.250 nan 0.000 0.453 35 R N 1.242 121.732 120.500 -0.015 0.000 2.698 35 R HA 0.138 4.477 4.340 -0.001 0.000 0.422 35 R C -1.075 175.210 176.300 -0.026 0.000 1.073 35 R CA -0.175 55.912 56.100 -0.021 0.000 1.054 35 R CB 0.480 30.764 30.300 -0.027 0.000 1.373 35 R HN 0.201 nan 8.270 nan 0.000 0.593 36 E N 2.277 122.465 120.200 -0.019 0.000 1.858 36 E HA 0.175 4.525 4.350 -0.001 0.000 0.267 36 E C 0.630 177.216 176.600 -0.024 0.000 1.215 36 E CA 0.202 56.589 56.400 -0.021 0.000 0.952 36 E CB 0.261 29.952 29.700 -0.015 0.000 1.058 36 E HN 0.275 nan 8.360 nan 0.000 0.407 37 M N -1.146 118.430 119.600 -0.039 0.000 3.008 37 M HA 0.659 5.139 4.480 -0.001 0.000 0.271 37 M C -1.421 174.827 176.300 -0.087 0.000 1.265 37 M CA -1.202 54.072 55.300 -0.044 0.000 0.817 37 M CB 1.488 34.068 32.600 -0.034 0.000 1.638 37 M HN -0.033 nan 8.290 nan 0.000 0.479 38 V N 1.554 121.413 119.914 -0.092 0.000 2.735 38 V HA 0.676 4.795 4.120 -0.001 0.000 0.310 38 V C -0.899 175.102 176.094 -0.156 0.000 1.061 38 V CA -0.531 61.659 62.300 -0.184 0.000 0.913 38 V CB 2.218 33.963 31.823 -0.130 0.000 1.005 38 V HN 0.730 nan 8.190 nan 0.000 0.428 39 I N 5.539 125.964 120.570 -0.241 0.000 2.498 39 I HA 0.606 4.776 4.170 -0.001 0.000 0.290 39 I C -0.585 175.408 176.117 -0.207 0.000 1.032 39 I CA -0.588 60.613 61.300 -0.166 0.000 1.073 39 I CB 1.943 39.848 38.000 -0.158 0.000 1.251 39 I HN 0.603 nan 8.210 nan 0.000 0.426 40 I N 2.416 122.910 120.570 -0.127 0.000 2.740 40 I HA 0.877 5.047 4.170 -0.001 0.000 0.303 40 I C -0.392 175.574 176.117 -0.252 0.000 1.044 40 I CA -0.339 60.849 61.300 -0.186 0.000 1.064 40 I CB 2.451 40.364 38.000 -0.144 0.000 1.249 40 I HN 0.626 nan 8.210 nan 0.000 0.433 41 T N 0.545 114.861 114.554 -0.397 0.000 2.896 41 T HA 0.715 5.065 4.350 -0.001 0.000 0.297 41 T C -1.051 173.297 174.700 -0.587 0.000 1.108 41 T CA -0.535 61.340 62.100 -0.374 0.000 1.004 41 T CB 1.733 70.493 68.868 -0.182 0.000 1.159 41 T HN 0.483 nan 8.240 nan 0.000 0.499 42 F N 0.772 120.762 119.950 0.067 0.000 2.598 42 F HA 0.553 5.080 4.527 -0.001 0.000 0.327 42 F C 1.733 177.565 175.800 0.054 0.000 1.057 42 F CA -1.443 56.608 58.000 0.084 0.000 0.957 42 F CB 2.086 41.154 39.000 0.113 0.000 1.278 42 F HN 0.828 nan 8.300 nan 0.000 0.484 43 K N -0.787 119.762 120.400 0.248 0.000 2.280 43 K HA -0.117 4.202 4.320 -0.001 0.000 0.202 43 K C 1.252 177.928 176.600 0.127 0.000 1.047 43 K CA 1.888 58.261 56.287 0.144 0.000 0.942 43 K CB -0.338 32.234 32.500 0.120 0.000 0.739 43 K HN 0.622 nan 8.250 nan 0.000 0.457 44 S N -0.461 115.338 115.700 0.165 0.000 2.515 44 S HA 0.133 4.603 4.470 -0.001 0.000 0.231 44 S C 1.519 176.180 174.600 0.101 0.000 0.987 44 S CA 0.429 58.702 58.200 0.121 0.000 0.936 44 S CB -0.119 63.155 63.200 0.123 0.000 0.766 44 S HN 0.676 nan 8.310 nan 0.000 0.528 45 G N 0.656 109.520 108.800 0.106 0.000 2.195 45 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.224 45 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.224 45 G C -0.199 174.705 174.900 0.007 0.000 0.990 45 G CA -0.080 45.048 45.100 0.046 0.000 0.639 45 G HN 0.519 nan 8.290 nan 0.000 0.514 46 E N 0.982 121.221 120.200 0.064 0.000 2.415 46 E HA 0.455 4.804 4.350 -0.001 0.000 0.262 46 E C -0.162 176.323 176.600 -0.192 0.000 1.038 46 E CA 0.692 57.033 56.400 -0.098 0.000 0.921 46 E CB 0.893 30.694 29.700 0.168 0.000 0.950 46 E HN 0.202 nan 8.360 nan 0.000 0.438 47 T N 2.649 116.858 114.554 -0.574 0.000 2.928 47 T HA 0.565 4.915 4.350 -0.001 0.000 0.296 47 T C -0.949 173.319 174.700 -0.721 0.000 1.000 47 T CA -0.525 61.313 62.100 -0.436 0.000 0.989 47 T CB 0.341 69.045 68.868 -0.274 0.000 1.005 47 T HN 0.220 nan 8.240 nan 0.000 0.442 48 F N 1.655 121.579 119.950 -0.043 0.000 2.613 48 F HA 0.648 5.175 4.527 -0.001 0.000 0.314 48 F C 0.006 175.791 175.800 -0.024 0.000 1.075 48 F CA -1.053 56.938 58.000 -0.015 0.000 0.945 48 F CB 2.120 41.137 39.000 0.027 0.000 1.310 48 F HN 0.493 nan 8.300 nan 0.000 0.467 49 Q N -0.119 119.795 119.800 0.191 0.000 2.484 49 Q HA 0.840 5.180 4.340 -0.001 0.000 0.285 49 Q C -2.107 173.969 176.000 0.126 0.000 1.097 49 Q CA -1.179 54.682 55.803 0.097 0.000 0.802 49 Q CB 2.592 31.361 28.738 0.052 0.000 1.444 49 Q HN 0.403 nan 8.270 nan 0.000 0.429 50 V N 1.728 121.690 119.914 0.081 0.000 2.394 50 V HA 0.236 4.355 4.120 -0.001 0.000 0.282 50 V C -0.165 175.975 176.094 0.076 0.000 1.031 50 V CA -0.550 61.805 62.300 0.092 0.000 0.881 50 V CB 1.221 33.078 31.823 0.057 0.000 0.982 50 V HN 0.753 nan 8.190 nan 0.000 0.451 51 E N 2.467 122.736 120.200 0.116 0.000 2.408 51 E HA 0.238 4.587 4.350 -0.001 0.000 0.259 51 E C -0.538 176.109 176.600 0.078 0.000 1.110 51 E CA -0.449 56.017 56.400 0.109 0.000 0.929 51 E CB 1.255 31.058 29.700 0.172 0.000 0.971 51 E HN 0.453 nan 8.360 nan 0.000 0.438 52 V N 4.037 123.991 119.914 0.066 0.000 2.585 52 V HA 0.044 4.163 4.120 -0.001 0.000 0.296 52 V C -2.048 174.102 176.094 0.093 0.000 1.035 52 V CA -1.288 61.037 62.300 0.041 0.000 1.084 52 V CB 0.382 32.219 31.823 0.025 0.000 0.953 52 V HN 0.588 nan 8.190 nan 0.000 0.483 53 P HA 0.260 nan 4.420 nan 0.000 0.263 53 P C 0.237 177.638 177.300 0.167 0.000 1.195 53 P CA 0.679 63.791 63.100 0.019 0.000 0.762 53 P CB 0.523 32.183 31.700 -0.066 0.000 0.799 54 G N 0.683 109.710 108.800 0.379 0.000 2.870 54 G HA2 0.353 4.312 3.960 -0.001 0.000 0.299 54 G HA3 0.353 4.312 3.960 -0.001 0.000 0.299 54 G C 0.756 175.697 174.900 0.068 0.000 1.324 54 G CA -0.242 44.935 45.100 0.129 0.000 0.808 54 G HN 0.313 nan 8.290 nan 0.000 0.535 55 S N -0.371 115.319 115.700 -0.016 0.000 2.500 55 S HA -0.165 4.305 4.470 -0.001 0.000 0.239 55 S C 1.844 176.389 174.600 -0.093 0.000 0.989 55 S CA 1.761 59.939 58.200 -0.036 0.000 0.951 55 S CB -0.146 63.031 63.200 -0.038 0.000 0.759 55 S HN 0.701 nan 8.310 nan 0.000 0.523 56 Q N 1.170 120.843 119.800 -0.213 0.000 2.435 56 Q HA 0.004 4.344 4.340 -0.001 0.000 0.207 56 Q C -0.467 175.318 176.000 -0.359 0.000 0.956 56 Q CA 0.730 56.333 55.803 -0.335 0.000 0.917 56 Q CB -0.677 27.764 28.738 -0.496 0.000 0.997 56 Q HN 0.770 nan 8.270 nan 0.000 0.497 57 H N 1.519 120.536 119.070 -0.087 0.000 2.467 57 H HA 0.431 4.986 4.556 -0.001 0.000 0.326 57 H C 0.312 175.621 175.328 -0.032 0.000 1.094 57 H CA -0.851 55.157 56.048 -0.066 0.000 1.253 57 H CB 1.286 31.016 29.762 -0.055 0.000 1.439 57 H HN 0.210 nan 8.280 nan 0.000 0.479 58 I N -0.797 119.842 120.570 0.115 0.000 2.945 58 I HA 0.110 4.280 4.170 -0.001 0.000 0.292 58 I C 0.467 176.623 176.117 0.066 0.000 1.093 58 I CA -0.598 60.745 61.300 0.072 0.000 1.336 58 I CB 0.912 38.951 38.000 0.066 0.000 1.435 58 I HN 0.504 nan 8.210 nan 0.000 0.593 59 D N 1.922 122.348 120.400 0.045 0.000 2.149 59 D HA -0.164 4.475 4.640 -0.001 0.000 0.198 59 D C 2.264 178.580 176.300 0.027 0.000 0.990 59 D CA 2.024 56.043 54.000 0.031 0.000 0.839 59 D CB -0.054 40.760 40.800 0.024 0.000 0.948 59 D HN 0.797 nan 8.370 nan 0.000 0.460 60 S N -0.258 115.464 115.700 0.036 0.000 2.515 60 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 60 S C 1.692 176.312 174.600 0.033 0.000 0.987 60 S CA 0.497 58.718 58.200 0.034 0.000 0.936 60 S CB -0.129 63.097 63.200 0.043 0.000 0.766 60 S HN 0.299 nan 8.310 nan 0.000 0.528 61 Q N 0.822 120.644 119.800 0.035 0.000 2.354 61 Q HA 0.151 4.491 4.340 -0.001 0.000 0.203 61 Q C 1.859 177.835 176.000 -0.039 0.000 0.933 61 Q CA 0.452 56.267 55.803 0.020 0.000 0.901 61 Q CB -0.066 28.707 28.738 0.058 0.000 1.007 61 Q HN 0.572 nan 8.270 nan 0.000 0.495 62 K N 1.435 121.810 120.400 -0.042 0.000 2.044 62 K HA -0.224 4.096 4.320 -0.001 0.000 0.210 62 K C 1.973 178.547 176.600 -0.044 0.000 1.049 62 K CA 1.883 58.132 56.287 -0.063 0.000 0.927 62 K CB -0.103 32.377 32.500 -0.034 0.000 0.713 62 K HN 0.185 nan 8.250 nan 0.000 0.443 63 K N 0.035 120.423 120.400 -0.019 0.000 2.288 63 K HA 0.065 4.384 4.320 -0.001 0.000 0.201 63 K C 2.028 178.623 176.600 -0.008 0.000 1.048 63 K CA 1.143 57.424 56.287 -0.011 0.000 0.956 63 K CB 0.043 32.543 32.500 -0.001 0.000 0.746 63 K HN 0.045 nan 8.250 nan 0.000 0.461 64 A N 1.677 124.492 122.820 -0.008 0.000 1.970 64 A HA 0.083 4.403 4.320 -0.001 0.000 0.216 64 A C 2.079 179.659 177.584 -0.007 0.000 1.170 64 A CA 0.528 52.566 52.037 0.001 0.000 0.645 64 A CB -0.413 18.596 19.000 0.015 0.000 0.816 64 A HN 0.249 nan 8.150 nan 0.000 0.447 65 I N -0.204 120.343 120.570 -0.039 0.000 2.226 65 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 65 I C 2.414 178.516 176.117 -0.024 0.000 1.100 65 I CA 1.141 62.409 61.300 -0.055 0.000 1.374 65 I CB -0.231 37.681 38.000 -0.147 0.000 1.057 65 I HN 0.249 nan 8.210 nan 0.000 0.413 66 E N 0.602 120.788 120.200 -0.024 0.000 2.051 66 E HA -0.255 4.094 4.350 -0.001 0.000 0.192 66 E C 2.164 178.769 176.600 0.008 0.000 0.991 66 E CA 1.154 57.550 56.400 -0.006 0.000 0.799 66 E CB -0.445 29.250 29.700 -0.008 0.000 0.748 66 E HN 0.426 nan 8.360 nan 0.000 0.449 67 R N 0.232 120.737 120.500 0.007 0.000 2.081 67 R HA -0.148 4.192 4.340 -0.001 0.000 0.235 67 R C 2.332 178.645 176.300 0.021 0.000 1.131 67 R CA 1.749 57.857 56.100 0.013 0.000 0.960 67 R CB -0.228 30.078 30.300 0.011 0.000 0.856 67 R HN 0.073 nan 8.270 nan 0.000 0.436 68 M N 1.170 120.783 119.600 0.023 0.000 2.117 68 M HA -0.125 4.354 4.480 -0.001 0.000 0.262 68 M C 1.650 177.982 176.300 0.053 0.000 1.065 68 M CA 1.835 57.155 55.300 0.034 0.000 1.114 68 M CB -0.019 32.602 32.600 0.035 0.000 1.361 68 M HN 0.031 nan 8.290 nan 0.000 0.408 69 K N -0.284 120.147 120.400 0.052 0.000 2.148 69 K HA -0.139 4.181 4.320 -0.001 0.000 0.204 69 K C 1.535 178.191 176.600 0.094 0.000 1.050 69 K CA 1.405 57.742 56.287 0.084 0.000 0.942 69 K CB -0.229 32.310 32.500 0.066 0.000 0.724 69 K HN 0.376 nan 8.250 nan 0.000 0.446 70 D N -0.029 120.404 120.400 0.056 0.000 2.097 70 D HA -0.107 4.533 4.640 -0.001 0.000 0.197 70 D C 1.833 178.152 176.300 0.032 0.000 0.984 70 D CA 1.294 55.316 54.000 0.038 0.000 0.826 70 D CB -0.406 40.407 40.800 0.023 0.000 0.973 70 D HN 0.091 nan 8.370 nan 0.000 0.460 71 T N 1.249 115.826 114.554 0.038 0.000 2.674 71 T HA -0.089 4.260 4.350 -0.001 0.000 0.265 71 T C 2.236 176.967 174.700 0.051 0.000 1.039 71 T CA 0.693 62.814 62.100 0.036 0.000 1.150 71 T CB -0.394 68.494 68.868 0.034 0.000 0.864 71 T HN 0.107 nan 8.240 nan 0.000 0.427 72 L N 0.495 121.768 121.223 0.084 0.000 2.042 72 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 72 L C 2.864 179.788 176.870 0.090 0.000 1.076 72 L CA 1.433 56.349 54.840 0.128 0.000 0.749 72 L CB -0.550 41.621 42.059 0.186 0.000 0.893 72 L HN 0.176 nan 8.230 nan 0.000 0.432 73 R N 0.684 121.190 120.500 0.009 0.000 2.070 73 R HA -0.201 4.139 4.340 -0.001 0.000 0.233 73 R C 2.383 178.597 176.300 -0.142 0.000 1.137 73 R CA 1.814 57.741 56.100 -0.288 0.000 0.945 73 R CB -0.307 29.840 30.300 -0.255 0.000 0.845 73 R HN 0.332 nan 8.270 nan 0.000 0.430 74 I N 0.496 121.031 120.570 -0.058 0.000 2.439 74 I HA -0.195 3.974 4.170 -0.001 0.000 0.251 74 I C 1.414 177.518 176.117 -0.022 0.000 1.139 74 I CA 1.367 62.643 61.300 -0.041 0.000 1.438 74 I CB 0.018 38.002 38.000 -0.025 0.000 1.085 74 I HN 0.254 nan 8.210 nan 0.000 0.427 75 T N 0.099 114.662 114.554 0.014 0.000 2.746 75 T HA -0.248 4.101 4.350 -0.001 0.000 0.267 75 T C 1.591 176.311 174.700 0.033 0.000 1.039 75 T CA 1.814 63.934 62.100 0.034 0.000 1.142 75 T CB -0.445 68.466 68.868 0.072 0.000 0.866 75 T HN 0.506 nan 8.240 nan 0.000 0.444 76 Y N 1.832 122.101 120.300 -0.053 0.000 2.145 76 Y HA -0.046 4.504 4.550 -0.001 0.000 0.286 76 Y C 1.959 177.815 175.900 -0.073 0.000 1.145 76 Y CA 1.123 59.188 58.100 -0.060 0.000 1.148 76 Y CB -0.595 37.797 38.460 -0.113 0.000 0.981 76 Y HN 0.111 nan 8.280 nan 0.000 0.507 77 L N -0.228 120.860 121.223 -0.225 0.000 2.131 77 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 77 L C 2.310 179.044 176.870 -0.227 0.000 1.092 77 L CA 1.935 56.616 54.840 -0.266 0.000 0.759 77 L CB -0.933 41.061 42.059 -0.108 0.000 0.903 77 L HN 0.405 nan 8.230 nan 0.000 0.435 78 T N -4.360 110.102 114.554 -0.153 0.000 3.129 78 T HA 0.048 4.397 4.350 -0.001 0.000 0.251 78 T C 0.622 175.255 174.700 -0.111 0.000 1.117 78 T CA -0.113 61.922 62.100 -0.108 0.000 1.034 78 T CB -0.104 68.727 68.868 -0.062 0.000 0.968 78 T HN 0.375 nan 8.240 nan 0.000 0.526 79 E N 0.882 120.986 120.200 -0.159 0.000 2.389 79 E HA -0.138 4.212 4.350 -0.001 0.000 0.243 79 E C -0.826 175.749 176.600 -0.043 0.000 1.154 79 E CA 0.324 56.651 56.400 -0.121 0.000 0.723 79 E CB -2.184 27.444 29.700 -0.120 0.000 1.261 79 E HN 0.497 nan 8.360 nan 0.000 0.390 80 T N 1.080 115.622 114.554 -0.020 0.000 2.832 80 T HA 0.229 4.579 4.350 -0.001 0.000 0.296 80 T C 0.291 175.015 174.700 0.039 0.000 0.968 80 T CA -0.575 61.529 62.100 0.006 0.000 1.107 80 T CB 0.804 69.675 68.868 0.005 0.000 0.916 80 T HN -0.044 nan 8.240 nan 0.000 0.517 81 K N 3.180 123.600 120.400 0.033 0.000 2.379 81 K HA 0.306 4.625 4.320 -0.001 0.000 0.284 81 K C 0.089 176.713 176.600 0.040 0.000 1.044 81 K CA -0.056 56.258 56.287 0.044 0.000 0.974 81 K CB 0.111 32.625 32.500 0.023 0.000 0.962 81 K HN 0.495 nan 8.250 nan 0.000 0.474 82 I N 2.146 122.750 120.570 0.056 0.000 2.472 82 I HA 0.027 4.197 4.170 -0.001 0.000 0.290 82 I C 0.986 177.082 176.117 -0.035 0.000 1.016 82 I CA -0.103 61.212 61.300 0.025 0.000 1.348 82 I CB 1.590 39.632 38.000 0.069 0.000 1.417 82 I HN 0.673 nan 8.210 nan 0.000 0.521 83 D N 4.565 124.941 120.400 -0.040 0.000 2.394 83 D HA 0.113 4.753 4.640 -0.001 0.000 0.237 83 D C 0.054 176.308 176.300 -0.076 0.000 1.028 83 D CA 1.294 55.263 54.000 -0.052 0.000 0.937 83 D CB 0.588 41.367 40.800 -0.035 0.000 1.072 83 D HN 0.397 nan 8.370 nan 0.000 0.457 84 K N -0.455 119.901 120.400 -0.074 0.000 2.443 84 K HA 0.607 4.927 4.320 -0.001 0.000 0.251 84 K C -1.202 175.333 176.600 -0.108 0.000 0.972 84 K CA -0.785 55.450 56.287 -0.086 0.000 0.833 84 K CB 2.685 35.146 32.500 -0.065 0.000 1.317 84 K HN -0.004 nan 8.250 nan 0.000 0.441 85 L N 1.115 122.258 121.223 -0.133 0.000 2.410 85 L HA 0.438 4.777 4.340 -0.001 0.000 0.270 85 L C -0.957 175.829 176.870 -0.141 0.000 0.983 85 L CA -0.984 53.739 54.840 -0.194 0.000 0.822 85 L CB 2.020 43.829 42.059 -0.416 0.000 1.285 85 L HN 0.708 nan 8.230 nan 0.000 0.409 86 c N 5.170 123.671 118.600 -0.165 0.000 2.273 86 c HA 0.814 5.383 4.570 -0.001 0.000 0.328 86 c C 0.019 173.966 174.090 -0.237 0.000 1.275 86 c CA -0.431 55.793 56.329 -0.175 0.000 1.704 86 c CB 0.119 42.503 42.510 -0.210 0.000 2.326 86 c HN 0.613 nan 8.230 nan 0.000 0.517 87 V N 4.511 124.341 119.914 -0.140 0.000 2.962 87 V HA 0.693 4.812 4.120 -0.001 0.000 0.313 87 V C -0.875 175.199 176.094 -0.032 0.000 1.099 87 V CA -0.850 61.411 62.300 -0.064 0.000 0.971 87 V CB 1.726 33.647 31.823 0.163 0.000 1.028 87 V HN 0.926 nan 8.190 nan 0.000 0.430 88 W N 3.761 125.126 121.300 0.108 0.000 2.335 88 W HA 0.354 5.013 4.660 -0.001 0.000 0.306 88 W C 0.491 177.084 176.519 0.124 0.000 1.216 88 W CA -0.195 57.207 57.345 0.095 0.000 1.237 88 W CB 1.497 30.990 29.460 0.056 0.000 1.243 88 W HN 1.002 nan 8.180 nan 0.000 0.493 89 N N 1.387 120.281 118.700 0.323 0.000 2.314 89 N HA -0.137 4.603 4.740 -0.001 0.000 0.200 89 N C 0.227 175.848 175.510 0.184 0.000 1.135 89 N CA 0.041 53.239 53.050 0.246 0.000 0.835 89 N CB -0.506 38.113 38.487 0.220 0.000 0.989 89 N HN 0.262 nan 8.380 nan 0.000 0.478 90 N N 0.322 119.133 118.700 0.186 0.000 2.320 90 N HA 0.085 4.824 4.740 -0.001 0.000 0.237 90 N C -0.631 174.924 175.510 0.075 0.000 1.129 90 N CA -0.078 53.038 53.050 0.110 0.000 0.854 90 N CB 0.365 38.906 38.487 0.090 0.000 1.083 90 N HN -0.039 nan 8.380 nan 0.000 0.504 91 K N -0.356 120.103 120.400 0.097 0.000 2.508 91 K HA 0.442 4.761 4.320 -0.001 0.000 0.260 91 K C -1.127 175.510 176.600 0.062 0.000 0.949 91 K CA -0.373 55.953 56.287 0.066 0.000 0.834 91 K CB 2.068 34.619 32.500 0.084 0.000 1.365 91 K HN -0.076 nan 8.250 nan 0.000 0.437 92 T N 3.153 117.725 114.554 0.030 0.000 2.890 92 T HA 0.423 4.772 4.350 -0.001 0.000 0.295 92 T C -2.405 172.289 174.700 -0.010 0.000 0.993 92 T CA -1.204 60.900 62.100 0.006 0.000 0.979 92 T CB 1.532 70.398 68.868 -0.004 0.000 0.967 92 T HN 0.251 nan 8.240 nan 0.000 0.441 93 P HA 0.213 nan 4.420 nan 0.000 0.272 93 P C 0.085 177.402 177.300 0.029 0.000 1.230 93 P CA -0.549 62.520 63.100 -0.052 0.000 0.788 93 P CB 0.449 32.097 31.700 -0.088 0.000 0.949 94 N N -0.245 118.476 118.700 0.034 0.000 2.407 94 N HA 0.069 4.808 4.740 -0.001 0.000 0.250 94 N C -0.069 175.631 175.510 0.317 0.000 1.236 94 N CA 0.215 53.395 53.050 0.216 0.000 0.879 94 N CB 0.229 38.907 38.487 0.320 0.000 1.088 94 N HN 0.289 nan 8.380 nan 0.000 0.450 95 S N 2.015 117.917 115.700 0.337 0.000 2.499 95 S HA 0.311 4.780 4.470 -0.001 0.000 0.279 95 S C 0.040 174.864 174.600 0.375 0.000 1.219 95 S CA -0.750 57.672 58.200 0.371 0.000 1.062 95 S CB 0.282 63.735 63.200 0.421 0.000 0.978 95 S HN 0.295 nan 8.310 nan 0.000 0.489 96 I N 4.490 125.216 120.570 0.259 0.000 2.517 96 I HA 0.163 4.332 4.170 -0.001 0.000 0.285 96 I C 1.108 177.252 176.117 0.045 0.000 1.106 96 I CA -0.139 61.212 61.300 0.085 0.000 1.402 96 I CB 1.083 39.112 38.000 0.049 0.000 1.399 96 I HN 0.829 nan 8.210 nan 0.000 0.535 97 A N 5.415 128.052 122.820 -0.305 0.000 1.993 97 A HA 0.724 5.044 4.320 -0.001 0.000 0.207 97 A C 0.818 178.226 177.584 -0.294 0.000 1.224 97 A CA 0.753 52.430 52.037 -0.600 0.000 0.749 97 A CB 0.279 18.428 19.000 -1.417 0.000 0.884 97 A HN 0.749 nan 8.150 nan 0.000 0.467 98 A N -1.236 121.448 122.820 -0.228 0.000 2.610 98 A HA 0.697 5.016 4.320 -0.001 0.000 0.291 98 A C -1.388 176.129 177.584 -0.111 0.000 1.086 98 A CA -0.255 51.700 52.037 -0.136 0.000 0.677 98 A CB 0.626 19.548 19.000 -0.131 0.000 1.278 98 A HN 0.568 nan 8.150 nan 0.000 0.414 99 I N 0.639 121.168 120.570 -0.069 0.000 2.769 99 I HA 0.700 4.870 4.170 -0.001 0.000 0.298 99 I C -0.358 175.736 176.117 -0.039 0.000 1.128 99 I CA -0.290 60.977 61.300 -0.055 0.000 1.031 99 I CB 2.353 40.340 38.000 -0.022 0.000 1.235 99 I HN 1.000 nan 8.210 nan 0.000 0.423 100 S N 6.949 122.626 115.700 -0.037 0.000 2.549 100 S HA 0.772 5.241 4.470 -0.001 0.000 0.280 100 S C -1.043 173.545 174.600 -0.019 0.000 1.109 100 S CA -0.836 57.348 58.200 -0.027 0.000 0.905 100 S CB 2.011 65.192 63.200 -0.032 0.000 1.081 100 S HN 0.590 nan 8.310 nan 0.000 0.477 101 M N 2.223 121.817 119.600 -0.010 0.000 2.457 101 M HA 0.537 5.017 4.480 -0.001 0.000 0.300 101 M C -0.909 175.387 176.300 -0.007 0.000 1.141 101 M CA -0.504 54.793 55.300 -0.004 0.000 0.901 101 M CB 2.755 35.357 32.600 0.004 0.000 1.687 101 M HN 0.837 nan 8.290 nan 0.000 0.449 102 K N 1.940 122.336 120.400 -0.007 0.000 2.427 102 K HA 0.483 4.803 4.320 -0.001 0.000 0.252 102 K C -1.401 175.196 176.600 -0.005 0.000 0.931 102 K CA -0.621 55.662 56.287 -0.008 0.000 0.793 102 K CB 1.754 34.248 32.500 -0.011 0.000 1.211 102 K HN 0.649 nan 8.250 nan 0.000 0.426 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667