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 2azb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKIIGGI DATA SEQUENCE GXXIKVRQYD QILIEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 1.238 121.049 119.800 0.018 0.000 2.256 2 Q HA 0.656 4.997 4.340 0.001 0.000 0.257 2 Q C -1.052 174.965 176.000 0.028 0.000 0.936 2 Q CA -0.727 55.087 55.803 0.020 0.000 0.903 2 Q CB 1.119 29.873 28.738 0.027 0.000 1.263 2 Q HN 0.443 nan 8.270 nan 0.000 0.440 3 I N 3.452 124.037 120.570 0.025 0.000 2.447 3 I HA 0.245 4.416 4.170 0.001 0.000 0.287 3 I C 0.328 176.468 176.117 0.038 0.000 1.023 3 I CA -0.733 60.586 61.300 0.033 0.000 1.083 3 I CB 2.070 40.080 38.000 0.016 0.000 1.245 3 I HN 0.709 nan 8.210 nan 0.000 0.434 4 T N 3.361 117.959 114.554 0.073 0.000 2.816 4 T HA 0.504 4.854 4.350 0.001 0.000 0.282 4 T C 0.375 175.079 174.700 0.007 0.000 0.993 4 T CA -0.592 61.554 62.100 0.076 0.000 0.994 4 T CB 1.330 70.349 68.868 0.251 0.000 1.025 4 T HN 0.476 nan 8.240 nan 0.000 0.529 5 L N -0.082 121.044 121.223 -0.162 0.000 3.017 5 L HA 0.334 4.674 4.340 0.001 0.000 0.255 5 L C 0.956 177.665 176.870 -0.267 0.000 1.247 5 L CA -0.571 54.150 54.840 -0.199 0.000 1.038 5 L CB -0.248 41.679 42.059 -0.220 0.000 1.380 5 L HN 0.755 nan 8.230 nan 0.000 0.548 6 W N 1.511 122.810 121.300 -0.003 0.000 2.402 6 W HA -0.085 4.575 4.660 0.000 0.000 0.286 6 W C 1.339 177.856 176.519 -0.004 0.000 1.221 6 W CA 0.453 57.796 57.345 -0.004 0.000 1.257 6 W CB 0.110 29.569 29.460 -0.002 0.000 1.120 6 W HN 0.115 nan 8.180 nan 0.000 0.551 7 K N -0.120 120.380 120.400 0.167 0.000 2.352 7 K HA 0.547 4.868 4.320 0.001 0.000 0.240 7 K C -0.186 176.439 176.600 0.041 0.000 1.017 7 K CA -1.023 55.321 56.287 0.096 0.000 0.851 7 K CB 1.046 33.602 32.500 0.094 0.000 1.261 7 K HN -0.266 nan 8.250 nan 0.000 0.451 8 R N 1.325 121.840 120.500 0.025 0.000 2.585 8 R HA 0.038 4.379 4.340 0.001 0.000 0.275 8 R C -1.859 174.447 176.300 0.010 0.000 1.018 8 R CA -1.026 55.079 56.100 0.007 0.000 1.072 8 R CB -0.096 30.208 30.300 0.006 0.000 0.953 8 R HN 0.510 nan 8.270 nan 0.000 0.419 9 P HA 0.078 nan 4.420 nan 0.000 0.231 9 P C -0.695 176.606 177.300 0.002 0.000 1.811 9 P CA 0.153 63.254 63.100 0.002 0.000 1.051 9 P CB 0.120 31.815 31.700 -0.008 0.000 1.951 10 L N 2.900 124.127 121.223 0.008 0.000 2.326 10 L HA 0.499 4.839 4.340 0.001 0.000 0.278 10 L C 0.899 177.774 176.870 0.009 0.000 1.092 10 L CA -0.830 54.014 54.840 0.006 0.000 0.810 10 L CB 1.460 43.523 42.059 0.008 0.000 1.153 10 L HN 0.108 nan 8.230 nan 0.000 0.439 11 V N -1.088 118.830 119.914 0.007 0.000 3.102 11 V HA 0.702 4.822 4.120 0.001 0.000 0.312 11 V C -0.043 176.057 176.094 0.011 0.000 1.135 11 V CA -0.769 61.538 62.300 0.012 0.000 1.022 11 V CB 1.789 33.619 31.823 0.012 0.000 1.056 11 V HN 0.779 nan 8.190 nan 0.000 0.436 12 T N 1.341 115.904 114.554 0.015 0.000 2.882 12 T HA 0.787 5.138 4.350 0.001 0.000 0.287 12 T C -0.121 174.587 174.700 0.014 0.000 0.992 12 T CA -0.358 61.749 62.100 0.012 0.000 1.076 12 T CB 1.172 70.047 68.868 0.012 0.000 0.961 12 T HN 1.370 nan 8.240 nan 0.000 0.490 13 I N -1.340 119.235 120.570 0.008 0.000 2.828 13 I HA 0.757 4.928 4.170 0.001 0.000 0.302 13 I C -0.895 175.223 176.117 0.001 0.000 1.101 13 I CA -1.442 59.862 61.300 0.008 0.000 1.031 13 I CB 2.503 40.505 38.000 0.003 0.000 1.231 13 I HN 0.641 nan 8.210 nan 0.000 0.427 14 K N 5.520 125.920 120.400 0.001 0.000 2.376 14 K HA 0.705 5.025 4.320 0.001 0.000 0.257 14 K C -1.850 174.743 176.600 -0.011 0.000 0.939 14 K CA -0.687 55.596 56.287 -0.006 0.000 0.809 14 K CB 2.202 34.700 32.500 -0.004 0.000 1.121 14 K HN 0.834 nan 8.250 nan 0.000 0.425 15 I N 2.764 123.321 120.570 -0.021 0.000 2.644 15 I HA 0.354 4.525 4.170 0.001 0.000 0.291 15 I C 0.190 176.282 176.117 -0.042 0.000 1.180 15 I CA -0.030 61.251 61.300 -0.031 0.000 1.040 15 I CB 1.799 39.776 38.000 -0.038 0.000 1.255 15 I HN 0.890 nan 8.210 nan 0.000 0.422 16 G N 4.812 113.587 108.800 -0.041 0.000 2.341 16 G HA2 -0.148 3.813 3.960 0.001 0.000 0.292 16 G HA3 -0.148 3.813 3.960 0.001 0.000 0.292 16 G C 1.036 175.915 174.900 -0.035 0.000 1.021 16 G CA 0.572 45.644 45.100 -0.046 0.000 0.905 16 G HN 2.091 nan 8.290 nan 0.000 0.508 17 G N -2.042 106.743 108.800 -0.025 0.000 2.196 17 G HA2 -0.290 3.671 3.960 0.001 0.000 0.268 17 G HA3 -0.290 3.671 3.960 0.001 0.000 0.268 17 G C 0.326 175.214 174.900 -0.020 0.000 0.975 17 G CA 1.377 46.465 45.100 -0.020 0.000 0.648 17 G HN 1.130 nan 8.290 nan 0.000 0.538 18 Q N -0.820 118.965 119.800 -0.025 0.000 2.257 18 Q HA 0.752 5.093 4.340 0.001 0.000 0.262 18 Q C -0.010 175.979 176.000 -0.020 0.000 0.997 18 Q CA -0.797 54.991 55.803 -0.024 0.000 0.873 18 Q CB 1.725 30.444 28.738 -0.032 0.000 1.312 18 Q HN 0.325 nan 8.270 nan 0.000 0.450 19 L N 1.710 122.924 121.223 -0.016 0.000 2.307 19 L HA 0.590 4.930 4.340 0.001 0.000 0.284 19 L C -0.381 176.481 176.870 -0.012 0.000 1.023 19 L CA -0.504 54.329 54.840 -0.011 0.000 0.810 19 L CB 1.121 43.175 42.059 -0.008 0.000 1.231 19 L HN 0.446 nan 8.230 nan 0.000 0.423 20 K N 1.903 122.297 120.400 -0.011 0.000 2.495 20 K HA 0.525 4.845 4.320 0.001 0.000 0.268 20 K C -1.225 175.371 176.600 -0.006 0.000 1.008 20 K CA -1.026 55.254 56.287 -0.011 0.000 0.882 20 K CB 2.622 35.111 32.500 -0.017 0.000 1.443 20 K HN 0.400 nan 8.250 nan 0.000 0.447 21 E N 0.472 120.668 120.200 -0.006 0.000 2.202 21 E HA 0.649 4.999 4.350 0.001 0.000 0.272 21 E C -1.193 175.404 176.600 -0.004 0.000 0.951 21 E CA -0.692 55.706 56.400 -0.002 0.000 0.813 21 E CB 2.101 31.800 29.700 -0.001 0.000 1.151 21 E HN 0.629 nan 8.360 nan 0.000 0.398 22 A N 2.110 124.929 122.820 -0.002 0.000 2.594 22 A HA 0.464 4.784 4.320 0.001 0.000 0.295 22 A C -1.622 175.961 177.584 -0.003 0.000 1.071 22 A CA -0.703 51.331 52.037 -0.004 0.000 0.685 22 A CB 1.187 20.184 19.000 -0.004 0.000 1.285 22 A HN 0.421 nan 8.150 nan 0.000 0.405 23 L N 1.699 122.919 121.223 -0.004 0.000 2.290 23 L HA 0.491 4.831 4.340 0.001 0.000 0.284 23 L C -0.501 176.365 176.870 -0.007 0.000 1.078 23 L CA -0.177 54.659 54.840 -0.005 0.000 0.815 23 L CB 0.602 42.657 42.059 -0.007 0.000 1.162 23 L HN 0.587 nan 8.230 nan 0.000 0.435 24 L N 4.929 126.146 121.223 -0.009 0.000 2.385 24 L HA 0.225 4.565 4.340 0.001 0.000 0.281 24 L C -0.390 176.473 176.870 -0.013 0.000 1.106 24 L CA -0.038 54.794 54.840 -0.012 0.000 0.856 24 L CB 0.257 42.306 42.059 -0.016 0.000 1.186 24 L HN 0.578 nan 8.230 nan 0.000 0.453 25 D N 1.929 122.322 120.400 -0.011 0.000 2.446 25 D HA 0.103 4.743 4.640 0.001 0.000 0.251 25 D C 1.223 177.517 176.300 -0.010 0.000 1.137 25 D CA -0.435 53.558 54.000 -0.012 0.000 0.890 25 D CB 1.394 42.188 40.800 -0.009 0.000 1.071 25 D HN 0.567 nan 8.370 nan 0.000 0.528 26 T N -0.134 114.413 114.554 -0.011 0.000 3.007 26 T HA -0.006 4.345 4.350 0.001 0.000 0.270 26 T C 1.631 176.327 174.700 -0.006 0.000 1.107 26 T CA 0.702 62.798 62.100 -0.007 0.000 1.118 26 T CB 0.015 68.880 68.868 -0.005 0.000 0.889 26 T HN 0.312 nan 8.240 nan 0.000 0.506 27 G N 0.417 109.212 108.800 -0.009 0.000 3.141 27 G HA2 0.541 4.502 3.960 0.001 0.000 0.218 27 G HA3 0.541 4.502 3.960 0.001 0.000 0.218 27 G C 0.300 175.197 174.900 -0.005 0.000 1.170 27 G CA -0.015 45.080 45.100 -0.008 0.000 0.769 27 G HN 0.812 nan 8.290 nan 0.000 0.546 28 A N 0.293 123.112 122.820 -0.003 0.000 2.318 28 A HA 0.555 4.875 4.320 0.001 0.000 0.317 28 A C 0.574 178.160 177.584 0.003 0.000 1.159 28 A CA -0.538 51.500 52.037 0.001 0.000 0.799 28 A CB 1.077 20.078 19.000 0.000 0.000 1.194 28 A HN 0.037 nan 8.150 nan 0.000 0.479 29 D N 1.029 121.432 120.400 0.006 0.000 2.144 29 D HA -0.049 4.592 4.640 0.001 0.000 0.200 29 D C 0.229 176.536 176.300 0.011 0.000 0.978 29 D CA 1.831 55.836 54.000 0.008 0.000 0.833 29 D CB 0.151 40.957 40.800 0.010 0.000 0.961 29 D HN 0.806 nan 8.370 nan 0.000 0.470 30 D N -1.307 119.101 120.400 0.013 0.000 2.497 30 D HA 0.290 4.930 4.640 0.001 0.000 0.243 30 D C -0.697 175.612 176.300 0.016 0.000 1.039 30 D CA -0.757 53.254 54.000 0.017 0.000 1.052 30 D CB 0.656 41.470 40.800 0.024 0.000 1.344 30 D HN -0.358 nan 8.370 nan 0.000 0.553 31 T N 0.012 114.578 114.554 0.020 0.000 2.767 31 T HA 0.541 4.892 4.350 0.001 0.000 0.288 31 T C -0.552 174.158 174.700 0.018 0.000 0.963 31 T CA -0.550 61.560 62.100 0.016 0.000 1.019 31 T CB 0.879 69.757 68.868 0.016 0.000 0.923 31 T HN 0.289 nan 8.240 nan 0.000 0.468 32 V N 5.530 125.450 119.914 0.009 0.000 2.483 32 V HA 0.534 4.654 4.120 0.001 0.000 0.297 32 V C -0.355 175.736 176.094 -0.005 0.000 1.027 32 V CA -0.852 61.452 62.300 0.007 0.000 0.855 32 V CB 1.295 33.121 31.823 0.005 0.000 0.995 32 V HN 0.720 nan 8.190 nan 0.000 0.424 33 L N 3.433 124.648 121.223 -0.014 0.000 2.319 33 L HA 0.632 4.972 4.340 0.001 0.000 0.267 33 L C 0.569 177.418 176.870 -0.035 0.000 1.011 33 L CA -0.866 53.958 54.840 -0.028 0.000 0.818 33 L CB 2.063 44.096 42.059 -0.044 0.000 1.316 33 L HN 0.803 nan 8.230 nan 0.000 0.432 34 E N 0.413 120.591 120.200 -0.037 0.000 2.410 34 E HA 0.092 4.442 4.350 0.001 0.000 0.255 34 E C -0.773 175.792 176.600 -0.058 0.000 1.194 34 E CA -0.826 55.550 56.400 -0.040 0.000 0.955 34 E CB 0.420 30.100 29.700 -0.034 0.000 0.988 34 E HN 0.297 nan 8.360 nan 0.000 0.461 35 E N 0.967 121.132 120.200 -0.058 0.000 2.568 35 E HA -0.005 4.345 4.350 0.001 0.000 0.262 35 E C 0.181 176.730 176.600 -0.085 0.000 0.961 35 E CA 0.895 57.250 56.400 -0.075 0.000 0.945 35 E CB 0.122 29.785 29.700 -0.062 0.000 0.924 35 E HN 0.568 nan 8.360 nan 0.000 0.467 36 M N 0.032 119.563 119.600 -0.115 0.000 2.918 36 M HA 0.292 4.772 4.480 0.001 0.000 0.272 36 M C -1.493 174.704 176.300 -0.171 0.000 1.082 36 M CA -1.163 54.063 55.300 -0.122 0.000 0.799 36 M CB 1.382 33.909 32.600 -0.122 0.000 1.659 36 M HN 0.225 nan 8.290 nan 0.000 0.533 37 N N 0.952 119.560 118.700 -0.153 0.000 2.417 37 N HA 0.870 5.610 4.740 0.001 0.000 0.300 37 N C -1.836 173.532 175.510 -0.237 0.000 1.102 37 N CA -0.623 52.323 53.050 -0.172 0.000 0.886 37 N CB 1.928 40.371 38.487 -0.073 0.000 1.203 37 N HN 0.831 nan 8.380 nan 0.000 0.496 38 L N -0.116 120.902 121.223 -0.342 0.000 2.327 38 L HA 0.687 5.027 4.340 0.001 0.000 0.258 38 L C -2.229 174.626 176.870 -0.026 0.000 1.024 38 L CA -2.112 52.529 54.840 -0.331 0.000 0.825 38 L CB 2.323 43.903 42.059 -0.798 0.000 1.386 38 L HN 0.585 nan 8.230 nan 0.000 0.417 39 P HA 0.446 nan 4.420 nan 0.000 0.282 39 P C -0.156 177.277 177.300 0.222 0.000 1.249 39 P CA 0.183 63.358 63.100 0.125 0.000 0.806 39 P CB 1.635 33.375 31.700 0.067 0.000 0.984 40 G N 1.015 109.930 108.800 0.192 0.000 2.631 40 G HA2 -0.082 3.878 3.960 0.001 0.000 0.504 40 G HA3 -0.082 3.878 3.960 0.001 0.000 0.504 40 G C -0.705 174.308 174.900 0.189 0.000 1.306 40 G CA -0.617 44.584 45.100 0.169 0.000 0.897 40 G HN 0.836 nan 8.290 nan 0.000 0.520 41 R N -0.010 120.548 120.500 0.095 0.000 2.577 41 R HA 0.734 5.074 4.340 0.001 0.000 0.269 41 R C 0.213 176.497 176.300 -0.027 0.000 1.084 41 R CA -0.098 56.012 56.100 0.016 0.000 1.163 41 R CB 0.424 30.688 30.300 -0.059 0.000 1.100 41 R HN 1.226 nan 8.270 nan 0.000 0.547 42 W N 2.568 123.691 121.300 -0.294 0.000 3.127 42 W HA 0.491 5.151 4.660 0.000 0.000 0.330 42 W C -1.586 174.772 176.519 -0.268 0.000 1.187 42 W CA -0.973 56.079 57.345 -0.489 0.000 1.198 42 W CB 0.877 29.754 29.460 -0.973 0.000 1.408 42 W HN 0.493 nan 8.180 nan 0.000 0.529 43 K N 2.017 122.400 120.400 -0.030 0.000 2.324 43 K HA 0.552 4.872 4.320 0.001 0.000 0.253 43 K C -2.967 173.723 176.600 0.150 0.000 0.932 43 K CA -2.022 54.193 56.287 -0.120 0.000 0.799 43 K CB 2.281 34.717 32.500 -0.107 0.000 1.154 43 K HN 0.009 nan 8.250 nan 0.000 0.425 44 P HA 0.045 nan 4.420 nan 0.000 0.267 44 P C -0.921 176.452 177.300 0.122 0.000 1.200 44 P CA 0.184 63.422 63.100 0.229 0.000 0.772 44 P CB 0.452 32.228 31.700 0.126 0.000 0.855 45 K N 2.068 122.540 120.400 0.118 0.000 2.568 45 K HA 0.533 4.853 4.320 0.001 0.000 0.273 45 K C -1.732 174.904 176.600 0.060 0.000 0.951 45 K CA -0.691 55.639 56.287 0.072 0.000 0.854 45 K CB 1.081 33.622 32.500 0.069 0.000 1.424 45 K HN 0.114 nan 8.250 nan 0.000 0.427 46 I N 4.236 124.831 120.570 0.042 0.000 2.493 46 I HA 0.472 4.642 4.170 0.001 0.000 0.298 46 I C -0.209 175.924 176.117 0.027 0.000 0.998 46 I CA -0.629 60.690 61.300 0.033 0.000 1.137 46 I CB 1.677 39.693 38.000 0.026 0.000 1.310 46 I HN 0.526 nan 8.210 nan 0.000 0.445 47 I N 1.124 121.708 120.570 0.023 0.000 2.646 47 I HA 0.975 5.146 4.170 0.001 0.000 0.299 47 I C 0.092 176.217 176.117 0.013 0.000 1.036 47 I CA -0.602 60.709 61.300 0.018 0.000 1.074 47 I CB 1.991 40.003 38.000 0.019 0.000 1.258 47 I HN 0.577 nan 8.210 nan 0.000 0.430 48 G N 1.877 110.683 108.800 0.011 0.000 2.521 48 G HA2 0.848 4.808 3.960 0.001 0.000 0.323 48 G HA3 0.848 4.808 3.960 0.001 0.000 0.323 48 G C -0.398 174.505 174.900 0.005 0.000 1.211 48 G CA -0.436 44.669 45.100 0.008 0.000 0.979 48 G HN 1.248 nan 8.290 nan 0.000 0.490 49 G N -1.725 107.077 108.800 0.003 0.000 2.399 49 G HA2 0.244 4.204 3.960 0.001 0.000 0.256 49 G HA3 0.244 4.204 3.960 0.001 0.000 0.256 49 G C 0.363 175.262 174.900 -0.001 0.000 1.236 49 G CA -0.133 44.967 45.100 0.001 0.000 0.914 49 G HN 0.517 nan 8.290 nan 0.000 0.482 50 I N 1.166 121.735 120.570 -0.002 0.000 2.522 50 I HA 0.249 4.420 4.170 0.001 0.000 0.240 50 I C 2.157 178.273 176.117 -0.002 0.000 1.078 50 I CA 0.911 62.209 61.300 -0.003 0.000 1.422 50 I CB -0.404 37.593 38.000 -0.005 0.000 1.188 50 I HN 0.554 nan 8.210 nan 0.000 0.442 55 K N 3.964 124.376 120.400 0.020 0.000 2.310 55 K HA 0.553 4.874 4.320 0.001 0.000 0.290 55 K C -0.831 175.784 176.600 0.024 0.000 1.077 55 K CA -0.477 55.828 56.287 0.030 0.000 0.922 55 K CB 1.118 33.637 32.500 0.032 0.000 1.057 55 K HN 0.424 nan 8.250 nan 0.000 0.479 56 V N 0.215 120.152 119.914 0.039 0.000 2.962 56 V HA 0.554 4.674 4.120 0.001 0.000 0.313 56 V C -0.853 175.276 176.094 0.057 0.000 1.099 56 V CA -1.326 60.990 62.300 0.027 0.000 0.971 56 V CB 1.824 33.665 31.823 0.031 0.000 1.028 56 V HN 0.790 nan 8.190 nan 0.000 0.430 57 R N 2.567 123.060 120.500 -0.012 0.000 2.368 57 R HA 0.528 4.868 4.340 0.001 0.000 0.302 57 R C -0.635 175.723 176.300 0.097 0.000 1.002 57 R CA -0.499 55.592 56.100 -0.015 0.000 0.929 57 R CB 1.736 31.663 30.300 -0.622 0.000 1.073 57 R HN 0.921 nan 8.270 nan 0.000 0.464 58 Q N 2.757 122.639 119.800 0.137 0.000 2.316 58 Q HA 0.293 4.633 4.340 0.001 0.000 0.264 58 Q C -1.598 174.397 176.000 -0.009 0.000 0.987 58 Q CA -0.597 55.274 55.803 0.113 0.000 0.852 58 Q CB 1.070 29.864 28.738 0.093 0.000 1.287 58 Q HN 0.526 nan 8.270 nan 0.000 0.448 59 Y N 1.665 122.029 120.300 0.105 0.000 2.446 59 Y HA 0.401 4.951 4.550 0.000 0.000 0.345 59 Y C -0.466 175.476 175.900 0.069 0.000 0.984 59 Y CA -0.731 57.431 58.100 0.103 0.000 1.058 59 Y CB 1.909 40.408 38.460 0.065 0.000 1.220 59 Y HN 0.621 nan 8.280 nan 0.000 0.455 60 D N 1.055 121.571 120.400 0.193 0.000 2.340 60 D HA 0.222 4.863 4.640 0.001 0.000 0.243 60 D C -0.411 175.957 176.300 0.113 0.000 0.988 60 D CA -0.731 53.342 54.000 0.123 0.000 0.959 60 D CB 1.604 42.449 40.800 0.075 0.000 1.226 60 D HN 0.526 nan 8.370 nan 0.000 0.509 61 Q N 0.063 119.910 119.800 0.078 0.000 2.453 61 Q HA -0.166 4.174 4.340 0.001 0.000 0.294 61 Q C -1.182 174.856 176.000 0.062 0.000 1.295 61 Q CA 0.403 56.243 55.803 0.061 0.000 0.853 61 Q CB -1.121 27.649 28.738 0.052 0.000 1.193 61 Q HN 0.341 nan 8.270 nan 0.000 0.461 62 I N 1.277 121.886 120.570 0.065 0.000 2.395 62 I HA 0.211 4.381 4.170 0.001 0.000 0.289 62 I C 0.555 176.686 176.117 0.024 0.000 1.023 62 I CA -0.833 60.493 61.300 0.043 0.000 1.350 62 I CB 0.648 38.669 38.000 0.035 0.000 1.409 62 I HN 0.340 nan 8.210 nan 0.000 0.507 63 L N 8.582 129.813 121.223 0.014 0.000 2.331 63 L HA 0.459 4.800 4.340 0.001 0.000 0.278 63 L C -0.451 176.421 176.870 0.003 0.000 1.106 63 L CA 0.571 55.418 54.840 0.010 0.000 0.824 63 L CB 0.166 42.229 42.059 0.008 0.000 1.142 63 L HN 0.377 nan 8.230 nan 0.000 0.443 64 I N 4.481 125.057 120.570 0.009 0.000 2.619 64 I HA 0.337 4.507 4.170 0.001 0.000 0.292 64 I C -0.785 175.343 176.117 0.018 0.000 1.100 64 I CA -0.632 60.672 61.300 0.007 0.000 1.043 64 I CB 2.239 40.243 38.000 0.007 0.000 1.239 64 I HN 0.603 nan 8.210 nan 0.000 0.420 65 E N 7.009 127.219 120.200 0.017 0.000 2.101 65 E HA 0.464 4.814 4.350 0.001 0.000 0.260 65 E C -1.239 175.385 176.600 0.039 0.000 0.897 65 E CA -0.513 55.904 56.400 0.029 0.000 0.744 65 E CB 1.018 30.726 29.700 0.014 0.000 1.140 65 E HN 0.465 nan 8.360 nan 0.000 0.419 66 I N 4.544 125.152 120.570 0.063 0.000 2.297 66 I HA 0.103 4.273 4.170 0.001 0.000 0.291 66 I C 0.415 176.594 176.117 0.104 0.000 1.033 66 I CA -0.652 60.684 61.300 0.061 0.000 1.253 66 I CB 1.130 39.156 38.000 0.043 0.000 1.396 66 I HN 0.759 nan 8.210 nan 0.000 0.476 67 C N 6.185 125.533 119.300 0.081 0.000 3.886 67 C HA -0.207 4.253 4.460 0.001 0.000 0.295 67 C C 1.605 176.709 174.990 0.191 0.000 1.411 67 C CA 0.704 59.785 59.018 0.106 0.000 2.059 67 C CB -2.357 25.432 27.740 0.082 0.000 1.329 67 C HN 1.309 nan 8.230 nan 0.000 0.670 68 G N -0.204 108.661 108.800 0.109 0.000 2.179 68 G HA2 -0.226 3.734 3.960 0.001 0.000 0.260 68 G HA3 -0.226 3.734 3.960 0.001 0.000 0.260 68 G C -0.076 174.771 174.900 -0.088 0.000 0.977 68 G CA 0.607 45.719 45.100 0.020 0.000 0.641 68 G HN 1.025 nan 8.290 nan 0.000 0.533 69 H N 0.995 120.066 119.070 0.002 0.000 2.504 69 H HA 0.372 4.928 4.556 0.000 0.000 0.322 69 H C 0.144 175.474 175.328 0.002 0.000 1.055 69 H CA -0.517 55.533 56.048 0.003 0.000 1.231 69 H CB 1.074 30.838 29.762 0.004 0.000 1.417 69 H HN 0.234 nan 8.280 nan 0.000 0.472 70 K N 1.771 122.206 120.400 0.057 0.000 2.218 70 K HA 0.584 4.904 4.320 0.001 0.000 0.276 70 K C -0.400 176.232 176.600 0.053 0.000 1.022 70 K CA -0.433 55.879 56.287 0.042 0.000 0.946 70 K CB 1.226 33.735 32.500 0.015 0.000 1.000 70 K HN 0.603 nan 8.250 nan 0.000 0.468 71 A N 2.918 125.763 122.820 0.041 0.000 2.572 71 A HA 0.698 5.019 4.320 0.001 0.000 0.295 71 A C -1.246 176.355 177.584 0.028 0.000 1.072 71 A CA -0.773 51.285 52.037 0.037 0.000 0.691 71 A CB 1.095 20.118 19.000 0.037 0.000 1.291 71 A HN 0.652 nan 8.150 nan 0.000 0.404 72 I N 0.736 121.322 120.570 0.027 0.000 2.533 72 I HA 0.707 4.877 4.170 0.001 0.000 0.290 72 I C 0.495 176.630 176.117 0.031 0.000 1.056 72 I CA -0.133 61.183 61.300 0.027 0.000 1.057 72 I CB 2.454 40.470 38.000 0.026 0.000 1.240 72 I HN 1.063 nan 8.210 nan 0.000 0.423 73 G N 3.053 111.875 108.800 0.036 0.000 2.341 73 G HA2 0.251 4.211 3.960 0.001 0.000 0.299 73 G HA3 0.251 4.211 3.960 0.001 0.000 0.299 73 G C -1.322 173.611 174.900 0.055 0.000 1.274 73 G CA -0.504 44.620 45.100 0.041 0.000 0.853 73 G HN 0.337 nan 8.290 nan 0.000 0.493 74 T N 0.251 114.839 114.554 0.057 0.000 2.884 74 T HA 0.524 4.874 4.350 0.001 0.000 0.298 74 T C -0.254 174.491 174.700 0.074 0.000 0.998 74 T CA 0.102 62.247 62.100 0.076 0.000 1.124 74 T CB 1.204 70.111 68.868 0.065 0.000 0.931 74 T HN 0.585 nan 8.240 nan 0.000 0.531 75 V N 4.936 124.914 119.914 0.106 0.000 2.638 75 V HA 0.459 4.579 4.120 0.001 0.000 0.306 75 V C -0.401 175.773 176.094 0.133 0.000 1.052 75 V CA -0.896 61.454 62.300 0.084 0.000 0.885 75 V CB 1.897 33.746 31.823 0.044 0.000 0.999 75 V HN 0.703 nan 8.190 nan 0.000 0.424 76 L N 4.744 126.021 121.223 0.091 0.000 2.295 76 L HA 0.686 5.026 4.340 0.001 0.000 0.285 76 L C -0.764 176.143 176.870 0.062 0.000 1.035 76 L CA -0.844 54.055 54.840 0.099 0.000 0.806 76 L CB 1.909 44.006 42.059 0.063 0.000 1.214 76 L HN 0.334 nan 8.230 nan 0.000 0.426 77 V N 2.433 122.389 119.914 0.071 0.000 2.350 77 V HA 0.798 4.918 4.120 0.001 0.000 0.285 77 V C 0.379 176.458 176.094 -0.026 0.000 1.014 77 V CA -0.235 62.065 62.300 -0.001 0.000 0.831 77 V CB 1.130 32.933 31.823 -0.034 0.000 1.000 77 V HN 0.988 nan 8.190 nan 0.000 0.433 78 G N 5.138 113.922 108.800 -0.027 0.000 2.911 78 G HA2 0.618 4.578 3.960 0.001 0.000 0.299 78 G HA3 0.618 4.578 3.960 0.001 0.000 0.299 78 G C -3.140 171.743 174.900 -0.028 0.000 1.283 78 G CA -1.117 43.966 45.100 -0.029 0.000 0.805 78 G HN 0.393 nan 8.290 nan 0.000 0.548 79 P HA 0.229 nan 4.420 nan 0.000 0.212 79 P C -0.120 177.173 177.300 -0.012 0.000 1.816 79 P CA 0.058 63.148 63.100 -0.017 0.000 0.944 79 P CB 0.471 32.164 31.700 -0.013 0.000 1.896 80 T N 1.528 116.074 114.554 -0.013 0.000 2.856 80 T HA 0.258 4.609 4.350 0.001 0.000 0.292 80 T C -1.450 173.243 174.700 -0.011 0.000 0.980 80 T CA -2.322 59.772 62.100 -0.010 0.000 1.091 80 T CB 0.501 69.364 68.868 -0.009 0.000 0.936 80 T HN 0.066 nan 8.240 nan 0.000 0.503 81 P HA 0.271 nan 4.420 nan 0.000 0.242 81 P C -0.340 176.955 177.300 -0.009 0.000 1.197 81 P CA 0.045 63.140 63.100 -0.008 0.000 0.765 81 P CB 0.054 31.750 31.700 -0.006 0.000 0.936 82 A N -0.298 122.517 122.820 -0.009 0.000 2.594 82 A HA 0.406 4.726 4.320 0.001 0.000 0.296 82 A C -1.224 176.354 177.584 -0.010 0.000 1.061 82 A CA -0.785 51.247 52.037 -0.009 0.000 0.689 82 A CB 0.230 19.226 19.000 -0.007 0.000 1.280 82 A HN -0.047 nan 8.150 nan 0.000 0.406 83 N N 0.903 119.596 118.700 -0.011 0.000 2.470 83 N HA 0.484 5.224 4.740 0.001 0.000 0.268 83 N C -0.772 174.733 175.510 -0.008 0.000 1.136 83 N CA -0.084 52.959 53.050 -0.012 0.000 0.961 83 N CB 0.762 39.241 38.487 -0.014 0.000 1.067 83 N HN 0.450 nan 8.380 nan 0.000 0.468 84 I N 3.447 124.013 120.570 -0.006 0.000 2.436 84 I HA 0.318 4.488 4.170 0.001 0.000 0.289 84 I C -0.564 175.551 176.117 -0.002 0.000 1.010 84 I CA -0.620 60.677 61.300 -0.004 0.000 1.098 84 I CB 1.453 39.451 38.000 -0.003 0.000 1.266 84 I HN 0.414 nan 8.210 nan 0.000 0.434 85 I N 5.607 126.175 120.570 -0.003 0.000 2.307 85 I HA 0.390 4.561 4.170 0.001 0.000 0.289 85 I C 0.903 177.019 176.117 -0.001 0.000 1.021 85 I CA -0.098 61.202 61.300 -0.001 0.000 1.224 85 I CB 0.735 38.734 38.000 -0.003 0.000 1.376 85 I HN 0.599 nan 8.210 nan 0.000 0.470 86 G N 5.827 114.628 108.800 0.003 0.000 2.537 86 G HA2 0.375 4.336 3.960 0.001 0.000 0.297 86 G HA3 0.375 4.336 3.960 0.001 0.000 0.297 86 G C 0.939 175.841 174.900 0.003 0.000 1.310 86 G CA -0.519 44.583 45.100 0.003 0.000 1.027 86 G HN 0.568 nan 8.290 nan 0.000 0.505 87 R N 0.190 120.692 120.500 0.003 0.000 2.127 87 R HA -0.154 4.187 4.340 0.001 0.000 0.238 87 R C 2.366 178.670 176.300 0.006 0.000 1.134 87 R CA 1.508 57.610 56.100 0.003 0.000 0.975 87 R CB -0.267 30.035 30.300 0.004 0.000 0.865 87 R HN 0.711 nan 8.270 nan 0.000 0.447 88 N N 1.433 120.139 118.700 0.010 0.000 2.205 88 N HA -0.200 4.540 4.740 0.001 0.000 0.186 88 N C 1.512 177.030 175.510 0.014 0.000 1.015 88 N CA 1.517 54.576 53.050 0.014 0.000 0.862 88 N CB -0.258 38.240 38.487 0.018 0.000 0.986 88 N HN 0.322 nan 8.380 nan 0.000 0.429 89 L N -0.343 120.887 121.223 0.011 0.000 2.470 89 L HA 0.221 4.561 4.340 0.001 0.000 0.219 89 L C 2.442 179.315 176.870 0.004 0.000 1.071 89 L CA -0.027 54.819 54.840 0.012 0.000 0.850 89 L CB -0.129 41.937 42.059 0.013 0.000 1.040 89 L HN -0.013 nan 8.230 nan 0.000 0.475 90 L N 0.251 121.472 121.223 -0.002 0.000 2.046 90 L HA -0.192 4.148 4.340 0.001 0.000 0.208 90 L C 2.840 179.702 176.870 -0.013 0.000 1.077 90 L CA 2.037 56.869 54.840 -0.014 0.000 0.747 90 L CB -0.988 41.063 42.059 -0.013 0.000 0.896 90 L HN 0.447 nan 8.230 nan 0.000 0.432 91 T N -3.496 111.055 114.554 -0.004 0.000 2.833 91 T HA -0.231 4.119 4.350 0.001 0.000 0.269 91 T C 1.742 176.444 174.700 0.003 0.000 1.054 91 T CA 1.011 63.110 62.100 -0.002 0.000 1.135 91 T CB -0.261 68.609 68.868 0.003 0.000 0.869 91 T HN 0.381 nan 8.240 nan 0.000 0.466 92 Q N 0.819 120.624 119.800 0.008 0.000 2.224 92 Q HA 0.093 4.434 4.340 0.001 0.000 0.203 92 Q C 2.239 178.254 176.000 0.025 0.000 0.970 92 Q CA 1.281 57.096 55.803 0.018 0.000 0.865 92 Q CB -0.373 28.379 28.738 0.024 0.000 0.922 92 Q HN 0.863 nan 8.270 nan 0.000 0.445 93 I N -4.292 116.282 120.570 0.006 0.000 3.875 93 I HA 0.366 4.536 4.170 0.001 0.000 0.329 93 I C 0.778 176.867 176.117 -0.047 0.000 1.295 93 I CA 0.412 61.707 61.300 -0.008 0.000 1.129 93 I CB 0.010 37.969 38.000 -0.069 0.000 1.008 93 I HN 0.101 nan 8.210 nan 0.000 0.413 94 G N 1.537 110.323 108.800 -0.024 0.000 2.182 94 G HA2 -0.294 3.666 3.960 0.001 0.000 0.248 94 G HA3 -0.294 3.666 3.960 0.001 0.000 0.248 94 G C 0.152 175.025 174.900 -0.045 0.000 1.042 94 G CA 0.074 45.160 45.100 -0.024 0.000 0.775 94 G HN 0.590 nan 8.290 nan 0.000 0.501 95 C N 1.826 121.095 119.300 -0.051 0.000 2.527 95 C HA 0.838 5.298 4.460 0.001 0.000 0.396 95 C C 1.123 176.097 174.990 -0.028 0.000 1.289 95 C CA 0.768 59.755 59.018 -0.051 0.000 2.047 95 C CB -0.206 27.501 27.740 -0.054 0.000 2.568 95 C HN 1.107 nan 8.230 nan 0.000 0.573 96 T N 4.535 119.076 114.554 -0.023 0.000 2.896 96 T HA 0.613 4.963 4.350 0.001 0.000 0.297 96 T C -0.875 173.825 174.700 -0.001 0.000 1.108 96 T CA -0.788 61.305 62.100 -0.012 0.000 1.004 96 T CB 0.997 69.856 68.868 -0.016 0.000 1.159 96 T HN 0.610 nan 8.240 nan 0.000 0.499 97 L N 1.929 123.161 121.223 0.015 0.000 2.322 97 L HA 0.587 4.928 4.340 0.001 0.000 0.279 97 L C 0.073 176.968 176.870 0.041 0.000 1.036 97 L CA -0.860 54.009 54.840 0.047 0.000 0.807 97 L CB 1.133 43.243 42.059 0.086 0.000 1.226 97 L HN 0.713 nan 8.230 nan 0.000 0.433 98 N N 3.283 122.024 118.700 0.069 0.000 2.336 98 N HA 0.625 5.365 4.740 0.001 0.000 0.290 98 N C -1.343 174.241 175.510 0.122 0.000 1.058 98 N CA -0.350 52.707 53.050 0.011 0.000 0.865 98 N CB 2.890 41.374 38.487 -0.004 0.000 1.581 98 N HN 0.414 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.941 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574