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 3kit_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.560 176.600 -0.067 0.000 0.988 3 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 3 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 4 V N 1.503 121.390 119.914 -0.045 0.000 2.851 4 V HA 0.445 4.565 4.120 -0.000 0.000 0.307 4 V C -1.029 175.051 176.094 -0.024 0.000 1.129 4 V CA -0.732 61.551 62.300 -0.028 0.000 0.932 4 V CB 1.376 33.186 31.823 -0.022 0.000 1.024 4 V HN 0.811 nan 8.190 nan 0.000 0.426 5 C N 5.482 124.762 119.300 -0.034 0.000 2.648 5 C HA 0.248 4.708 4.460 -0.000 0.000 0.415 5 C C 1.691 176.665 174.990 -0.026 0.000 1.366 5 C CA 0.406 59.399 59.018 -0.041 0.000 1.756 5 C CB -0.498 27.181 27.740 -0.102 0.000 2.549 5 C HN 1.043 nan 8.230 nan 0.000 0.597 6 E N 2.986 123.195 120.200 0.015 0.000 2.204 6 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 6 E C 1.265 177.887 176.600 0.037 0.000 0.989 6 E CA 1.139 57.572 56.400 0.056 0.000 0.824 6 E CB 0.176 29.967 29.700 0.151 0.000 0.756 6 E HN 0.786 nan 8.360 nan 0.000 0.477 7 I N 0.223 120.785 120.570 -0.013 0.000 2.499 7 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 7 I C 2.373 178.446 176.117 -0.074 0.000 1.085 7 I CA 1.054 62.332 61.300 -0.036 0.000 1.422 7 I CB -0.168 37.813 38.000 -0.031 0.000 1.165 7 I HN -0.045 nan 8.210 nan 0.000 0.440 8 S N 0.028 115.595 115.700 -0.221 0.000 2.501 8 S HA 0.217 4.687 4.470 -0.000 0.000 0.220 8 S C 1.782 176.286 174.600 -0.161 0.000 0.997 8 S CA 0.362 58.380 58.200 -0.303 0.000 0.919 8 S CB -0.229 62.462 63.200 -0.848 0.000 0.778 8 S HN 0.608 nan 8.310 nan 0.000 0.523 9 G N 1.473 110.205 108.800 -0.114 0.000 2.153 9 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 9 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 9 G C -0.093 174.770 174.900 -0.062 0.000 0.994 9 G CA 0.221 45.283 45.100 -0.064 0.000 0.698 9 G HN 0.575 nan 8.290 nan 0.000 0.521 10 K N 0.986 121.330 120.400 -0.093 0.000 2.402 10 K HA 0.255 4.575 4.320 -0.000 0.000 0.285 10 K C 1.143 177.728 176.600 -0.024 0.000 1.054 10 K CA 0.189 56.441 56.287 -0.059 0.000 1.001 10 K CB 0.269 32.724 32.500 -0.076 0.000 0.946 10 K HN 0.677 nan 8.250 nan 0.000 0.473 11 R N 3.425 123.923 120.500 -0.002 0.000 2.787 11 R HA 0.471 4.811 4.340 -0.000 0.000 0.271 11 R C -2.702 173.630 176.300 0.052 0.000 0.993 11 R CA -2.269 53.841 56.100 0.018 0.000 0.993 11 R CB 0.575 30.882 30.300 0.013 0.000 1.155 11 R HN 0.295 nan 8.270 nan 0.000 0.486 12 P HA 0.021 nan 4.420 nan 0.000 0.263 12 P C -0.121 177.241 177.300 0.104 0.000 1.195 12 P CA 0.140 63.349 63.100 0.182 0.000 0.762 12 P CB 0.505 32.445 31.700 0.400 0.000 0.799 13 I N 1.137 121.743 120.570 0.061 0.000 3.062 13 I HA 0.612 4.782 4.170 -0.000 0.000 0.316 13 I C -0.318 175.799 176.117 0.000 0.000 1.041 13 I CA -1.395 59.921 61.300 0.026 0.000 1.069 13 I CB 1.675 39.684 38.000 0.013 0.000 1.300 13 I HN 0.066 nan 8.210 nan 0.000 0.518 14 V N 2.441 122.352 119.914 -0.006 0.000 2.483 14 V HA 0.898 5.018 4.120 -0.000 0.000 0.295 14 V C -0.087 175.991 176.094 -0.026 0.000 1.035 14 V CA 0.031 62.318 62.300 -0.022 0.000 0.896 14 V CB 1.140 32.958 31.823 -0.009 0.000 0.986 14 V HN 1.105 nan 8.190 nan 0.000 0.447 15 A N 5.313 128.110 122.820 -0.039 0.000 2.594 15 A HA 0.760 5.080 4.320 -0.000 0.000 0.291 15 A C -0.855 176.708 177.584 -0.035 0.000 1.105 15 A CA -0.912 51.105 52.037 -0.032 0.000 0.694 15 A CB 1.561 20.540 19.000 -0.034 0.000 1.291 15 A HN 0.731 nan 8.150 nan 0.000 0.410 16 N N 0.195 118.879 118.700 -0.026 0.000 2.413 16 N HA 0.515 5.255 4.740 -0.000 0.000 0.266 16 N C -0.474 175.020 175.510 -0.027 0.000 1.238 16 N CA -0.131 52.904 53.050 -0.024 0.000 0.972 16 N CB 1.453 39.930 38.487 -0.017 0.000 1.210 16 N HN 0.517 nan 8.380 nan 0.000 0.547 17 S N 0.604 116.290 115.700 -0.023 0.000 2.399 17 S HA 0.440 4.910 4.470 -0.000 0.000 0.215 17 S C -0.500 174.090 174.600 -0.016 0.000 1.456 17 S CA -0.668 57.519 58.200 -0.022 0.000 1.199 17 S CB -0.598 62.587 63.200 -0.025 0.000 1.063 17 S HN 0.332 nan 8.310 nan 0.000 0.476 18 I N 4.098 124.660 120.570 -0.014 0.000 2.416 18 I HA 0.270 4.439 4.170 -0.000 0.000 0.288 18 I C 0.091 176.203 176.117 -0.009 0.000 1.051 18 I CA -0.392 60.902 61.300 -0.010 0.000 1.375 18 I CB 1.001 38.996 38.000 -0.009 0.000 1.407 18 I HN 0.412 nan 8.210 nan 0.000 0.516 19 Q N 7.123 126.918 119.800 -0.008 0.000 2.347 19 Q HA 0.482 4.822 4.340 -0.000 0.000 0.262 19 Q C -0.849 175.147 176.000 -0.005 0.000 0.980 19 Q CA -0.506 55.293 55.803 -0.007 0.000 0.867 19 Q CB 2.082 30.816 28.738 -0.007 0.000 1.242 19 Q HN 0.563 nan 8.270 nan 0.000 0.453 20 R N 1.378 121.876 120.500 -0.005 0.000 2.740 20 R HA 0.639 4.979 4.340 -0.000 0.000 0.282 20 R C -0.251 176.047 176.300 -0.003 0.000 0.969 20 R CA -0.672 55.425 56.100 -0.004 0.000 0.918 20 R CB 2.258 32.556 30.300 -0.004 0.000 1.175 20 R HN 0.301 nan 8.270 nan 0.000 0.464 21 R N 0.840 121.338 120.500 -0.003 0.000 2.686 21 R HA 0.753 5.093 4.340 -0.000 0.000 0.283 21 R C -0.769 175.530 176.300 -0.002 0.000 0.978 21 R CA -0.984 55.115 56.100 -0.002 0.000 0.897 21 R CB 2.464 32.762 30.300 -0.002 0.000 1.192 21 R HN 0.878 nan 8.270 nan 0.000 0.457 22 G N 1.816 110.615 108.800 -0.002 0.000 2.402 22 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.666 22 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.666 22 G C -1.479 173.420 174.900 -0.002 0.000 1.402 22 G CA -1.034 44.065 45.100 -0.002 0.000 0.920 22 G HN 0.454 nan 8.290 nan 0.000 0.651 23 K N 0.879 121.278 120.400 -0.001 0.000 2.349 23 K HA 0.617 4.937 4.320 -0.000 0.000 0.288 23 K C 1.134 177.734 176.600 -0.001 0.000 1.058 23 K CA 0.204 56.491 56.287 -0.001 0.000 0.953 23 K CB 0.696 33.196 32.500 -0.001 0.000 0.997 23 K HN 1.279 nan 8.250 nan 0.000 0.477 24 A N 3.929 126.748 122.820 -0.001 0.000 2.567 24 A HA -0.075 4.245 4.320 -0.000 0.000 0.236 24 A C 0.815 178.398 177.584 -0.001 0.000 1.088 24 A CA 0.501 52.538 52.037 -0.001 0.000 0.776 24 A CB 0.213 19.212 19.000 -0.001 0.000 1.033 24 A HN 0.984 nan 8.150 nan 0.000 0.513 25 K N -0.478 119.921 120.400 -0.001 0.000 2.314 25 K HA 0.014 4.334 4.320 -0.000 0.000 0.198 25 K C 1.997 178.597 176.600 -0.001 0.000 1.045 25 K CA 0.711 56.997 56.287 -0.001 0.000 0.988 25 K CB -0.010 32.489 32.500 -0.001 0.000 0.783 25 K HN 0.692 nan 8.250 nan 0.000 0.484 26 R N 0.639 121.139 120.500 -0.001 0.000 2.341 26 R HA -0.106 4.234 4.340 -0.000 0.000 0.213 26 R C 0.178 176.477 176.300 -0.001 0.000 1.082 26 R CA 1.146 57.246 56.100 -0.001 0.000 1.017 26 R CB 0.214 30.514 30.300 -0.001 0.000 0.860 26 R HN 0.236 nan 8.270 nan 0.000 0.473 27 E N -2.214 117.986 120.200 -0.001 0.000 4.403 27 E HA 0.199 4.549 4.350 -0.000 0.000 0.229 27 E C 1.410 178.009 176.600 -0.001 0.000 1.038 27 E CA -0.036 56.364 56.400 -0.001 0.000 1.122 27 E CB -0.451 29.249 29.700 -0.001 0.000 2.128 27 E HN 0.140 nan 8.360 nan 0.000 0.460 28 G N 0.200 109.000 108.800 -0.001 0.000 2.476 28 G HA2 0.127 4.087 3.960 -0.000 0.000 0.218 28 G HA3 0.127 4.087 3.960 -0.000 0.000 0.218 28 G C 0.629 175.529 174.900 -0.001 0.000 1.164 28 G CA 1.192 46.292 45.100 -0.001 0.000 0.768 28 G HN 0.602 nan 8.290 nan 0.000 0.560 29 G N -2.695 106.104 108.800 -0.001 0.000 2.350 29 G HA2 0.370 4.330 3.960 -0.000 0.000 0.282 29 G HA3 0.370 4.330 3.960 -0.000 0.000 0.282 29 G C 0.751 175.651 174.900 -0.001 0.000 1.314 29 G CA 0.995 46.094 45.100 -0.001 0.000 0.915 29 G HN 1.541 nan 8.290 nan 0.000 0.499 30 V N -2.673 117.240 119.914 -0.001 0.000 1.635 30 V HA 0.008 4.128 4.120 -0.000 0.000 0.036 30 V C 2.619 178.713 176.094 -0.001 0.000 0.531 30 V CA 2.570 64.870 62.300 -0.001 0.000 1.525 30 V CB -2.044 29.779 31.823 -0.001 0.000 1.758 30 V HN 3.103 nan 8.190 nan 0.000 0.760 31 G N 0.080 108.879 108.800 -0.001 0.000 2.645 31 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.246 31 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.246 31 G C -0.401 174.498 174.900 -0.001 0.000 1.322 31 G CA 0.550 45.649 45.100 -0.001 0.000 0.898 31 G HN 1.054 nan 8.290 nan 0.000 0.573 32 K N 0.302 120.701 120.400 -0.002 0.000 2.185 32 K HA 0.664 4.984 4.320 -0.000 0.000 0.240 32 K C -0.391 176.208 176.600 -0.002 0.000 0.983 32 K CA -0.939 55.346 56.287 -0.002 0.000 0.873 32 K CB 1.571 34.069 32.500 -0.002 0.000 1.118 32 K HN 0.418 nan 8.250 nan 0.000 0.441 33 K N 1.318 121.717 120.400 -0.002 0.000 2.427 33 K HA 0.264 4.584 4.320 -0.000 0.000 0.252 33 K C -0.949 175.650 176.600 -0.003 0.000 0.931 33 K CA -0.686 55.600 56.287 -0.002 0.000 0.793 33 K CB 2.077 34.575 32.500 -0.002 0.000 1.211 33 K HN 0.500 nan 8.250 nan 0.000 0.426 34 T N 1.800 116.352 114.554 -0.003 0.000 2.727 34 T HA 0.033 4.383 4.350 -0.000 0.000 0.295 34 T C 1.282 175.980 174.700 -0.003 0.000 0.915 34 T CA 0.187 62.285 62.100 -0.004 0.000 1.066 34 T CB 0.734 69.599 68.868 -0.004 0.000 0.891 34 T HN 0.552 nan 8.240 nan 0.000 0.516 35 T N 2.680 117.232 114.554 -0.004 0.000 3.023 35 T HA 0.318 4.668 4.350 -0.000 0.000 0.266 35 T C 0.827 175.524 174.700 -0.004 0.000 1.093 35 T CA 0.735 62.833 62.100 -0.003 0.000 1.129 35 T CB -0.177 68.689 68.868 -0.003 0.000 0.899 35 T HN 0.815 nan 8.240 nan 0.000 0.491 36 G N 0.033 108.831 108.800 -0.005 0.000 2.702 36 G HA2 0.553 4.513 3.960 -0.000 0.000 0.296 36 G HA3 0.553 4.513 3.960 -0.000 0.000 0.296 36 G C -1.865 173.031 174.900 -0.007 0.000 1.463 36 G CA -0.701 44.396 45.100 -0.005 0.000 0.890 36 G HN 0.275 nan 8.290 nan 0.000 0.534 37 I N 1.956 122.522 120.570 -0.007 0.000 2.503 37 I HA 0.370 4.540 4.170 -0.000 0.000 0.282 37 I C 0.112 176.223 176.117 -0.009 0.000 1.059 37 I CA -0.624 60.671 61.300 -0.009 0.000 1.081 37 I CB 1.872 39.867 38.000 -0.008 0.000 1.210 37 I HN 0.532 nan 8.210 nan 0.000 0.450 38 S N 6.310 122.003 115.700 -0.012 0.000 2.718 38 S HA 0.559 5.029 4.470 -0.000 0.000 0.300 38 S C -0.610 173.979 174.600 -0.017 0.000 1.117 38 S CA -0.591 57.601 58.200 -0.013 0.000 1.002 38 S CB 2.024 65.216 63.200 -0.015 0.000 1.092 38 S HN 0.572 nan 8.310 nan 0.000 0.542 39 K N 0.996 121.386 120.400 -0.018 0.000 2.206 39 K HA 0.587 4.907 4.320 -0.000 0.000 0.264 39 K C -0.777 175.805 176.600 -0.031 0.000 0.967 39 K CA -0.676 55.598 56.287 -0.021 0.000 0.844 39 K CB 0.737 33.228 32.500 -0.014 0.000 1.099 39 K HN 0.733 nan 8.250 nan 0.000 0.441 40 R N 1.254 121.727 120.500 -0.046 0.000 2.781 40 R HA 0.502 4.842 4.340 -0.000 0.000 0.269 40 R C -1.468 174.769 176.300 -0.105 0.000 1.025 40 R CA -1.164 54.892 56.100 -0.073 0.000 0.914 40 R CB 0.634 30.885 30.300 -0.081 0.000 1.236 40 R HN 0.535 nan 8.270 nan 0.000 0.465 41 R N 0.452 120.841 120.500 -0.185 0.000 2.562 41 R HA 0.446 4.786 4.340 -0.000 0.000 0.298 41 R C -0.941 175.088 176.300 -0.451 0.000 0.961 41 R CA -0.999 54.948 56.100 -0.254 0.000 0.881 41 R CB 1.779 31.959 30.300 -0.201 0.000 1.159 41 R HN 0.610 nan 8.270 nan 0.000 0.450 42 Q N 2.654 122.289 119.800 -0.275 0.000 2.303 42 Q HA 0.249 4.589 4.340 -0.000 0.000 0.257 42 Q C -0.989 174.950 176.000 -0.102 0.000 0.941 42 Q CA -0.422 55.248 55.803 -0.222 0.000 0.931 42 Q CB 1.426 30.113 28.738 -0.085 0.000 1.215 42 Q HN 0.544 nan 8.270 nan 0.000 0.437 43 Y N 2.145 122.446 120.300 0.002 0.000 2.316 43 Y HA 0.321 4.871 4.550 -0.000 0.000 0.324 43 Y C -1.708 174.194 175.900 0.002 0.000 1.267 43 Y CA -2.520 55.581 58.100 0.002 0.000 1.311 43 Y CB 0.786 39.248 38.460 0.003 0.000 1.267 43 Y HN 0.458 nan 8.280 nan 0.000 0.516 44 P HA 0.094 nan 4.420 nan 0.000 0.295 44 P C -1.033 176.315 177.300 0.080 0.000 1.354 44 P CA -0.601 62.554 63.100 0.092 0.000 0.814 44 P CB 0.394 32.124 31.700 0.050 0.000 0.935 45 N N 4.456 123.201 118.700 0.075 0.000 2.332 45 N HA 0.059 4.799 4.740 -0.000 0.000 0.274 45 N C -0.484 175.055 175.510 0.048 0.000 1.351 45 N CA -0.072 53.016 53.050 0.063 0.000 0.875 45 N CB -0.009 38.512 38.487 0.056 0.000 1.140 45 N HN 0.388 nan 8.380 nan 0.000 0.489 46 L N 0.734 121.979 121.223 0.037 0.000 2.455 46 L HA 0.566 4.906 4.340 -0.000 0.000 0.264 46 L C -1.345 175.541 176.870 0.026 0.000 0.968 46 L CA -1.118 53.739 54.840 0.029 0.000 0.827 46 L CB 2.086 44.154 42.059 0.014 0.000 1.317 46 L HN 0.386 nan 8.230 nan 0.000 0.407 47 Q N 1.597 121.418 119.800 0.035 0.000 2.572 47 Q HA 0.573 4.913 4.340 -0.000 0.000 0.284 47 Q C -1.303 174.722 176.000 0.041 0.000 1.091 47 Q CA -1.011 54.813 55.803 0.035 0.000 0.840 47 Q CB 2.011 30.774 28.738 0.042 0.000 1.433 47 Q HN 0.547 nan 8.270 nan 0.000 0.471 48 K N 0.448 120.872 120.400 0.040 0.000 2.211 48 K HA 0.482 4.802 4.320 -0.000 0.000 0.275 48 K C -0.944 175.692 176.600 0.060 0.000 1.024 48 K CA -0.286 56.028 56.287 0.046 0.000 0.887 48 K CB 1.309 33.826 32.500 0.028 0.000 1.084 48 K HN 0.199 nan 8.250 nan 0.000 0.463 49 V N 4.288 124.250 119.914 0.080 0.000 2.350 49 V HA 0.416 4.535 4.120 -0.000 0.000 0.285 49 V C -0.005 176.143 176.094 0.089 0.000 1.014 49 V CA -0.924 61.420 62.300 0.074 0.000 0.831 49 V CB 1.117 32.954 31.823 0.023 0.000 1.000 49 V HN 0.625 nan 8.190 nan 0.000 0.433 50 R N 2.630 123.170 120.500 0.067 0.000 2.536 50 R HA 0.870 5.210 4.340 -0.000 0.000 0.279 50 R C -0.862 175.475 176.300 0.062 0.000 1.001 50 R CA -0.535 55.596 56.100 0.052 0.000 1.027 50 R CB 2.194 32.516 30.300 0.037 0.000 1.096 50 R HN 0.493 nan 8.270 nan 0.000 0.502 51 V N 1.111 121.059 119.914 0.056 0.000 3.232 51 V HA 0.292 4.412 4.120 -0.000 0.000 0.303 51 V C -0.129 175.998 176.094 0.056 0.000 1.311 51 V CA -0.678 61.662 62.300 0.067 0.000 1.061 51 V CB 2.287 34.143 31.823 0.055 0.000 1.085 51 V HN 0.690 nan 8.190 nan 0.000 0.447 52 R N 0.861 121.400 120.500 0.065 0.000 2.043 52 R HA 0.276 4.616 4.340 -0.000 0.000 0.221 52 R C 0.238 176.563 176.300 0.042 0.000 1.196 52 R CA 1.538 57.667 56.100 0.048 0.000 0.949 52 R CB -0.553 29.778 30.300 0.052 0.000 0.838 52 R HN 0.917 nan 8.270 nan 0.000 0.446 53 V N 1.554 121.500 119.914 0.053 0.000 4.760 53 V HA -0.260 3.860 4.120 -0.000 0.000 0.419 53 V C 0.845 176.957 176.094 0.030 0.000 0.686 53 V CA 0.842 63.171 62.300 0.048 0.000 1.642 53 V CB -2.110 29.751 31.823 0.064 0.000 1.965 53 V HN 0.845 nan 8.190 nan 0.000 0.481 54 A N 3.266 126.102 122.820 0.027 0.000 5.457 54 A HA -0.086 4.234 4.320 -0.000 0.000 0.283 54 A C 1.705 179.298 177.584 0.015 0.000 2.087 54 A CA 1.715 53.764 52.037 0.019 0.000 0.716 54 A CB -1.729 17.279 19.000 0.014 0.000 1.174 54 A HN 2.319 nan 8.150 nan 0.000 0.356 55 G N -1.840 106.965 108.800 0.009 0.000 2.447 55 G HA2 0.322 4.282 3.960 -0.000 0.000 0.211 55 G HA3 0.322 4.282 3.960 -0.000 0.000 0.211 55 G C 0.696 175.597 174.900 0.003 0.000 1.184 55 G CA 1.273 46.377 45.100 0.006 0.000 0.813 55 G HN 0.934 nan 8.290 nan 0.000 0.540 56 Q N 0.093 119.891 119.800 -0.003 0.000 2.651 56 Q HA 0.137 4.477 4.340 -0.000 0.000 0.224 56 Q C 0.725 176.719 176.000 -0.011 0.000 1.094 56 Q CA 0.085 55.881 55.803 -0.011 0.000 1.018 56 Q CB 0.673 29.398 28.738 -0.022 0.000 1.292 56 Q HN 0.548 nan 8.270 nan 0.000 0.588 57 E N 0.007 120.194 120.200 -0.022 0.000 2.476 57 E HA 0.112 4.462 4.350 -0.000 0.000 0.199 57 E C 0.208 176.781 176.600 -0.044 0.000 1.021 57 E CA -0.344 56.044 56.400 -0.021 0.000 0.907 57 E CB 0.278 29.968 29.700 -0.017 0.000 0.974 57 E HN 0.573 nan 8.360 nan 0.000 0.489 58 I N 2.368 122.888 120.570 -0.083 0.000 2.735 58 I HA -0.269 3.901 4.170 -0.000 0.000 0.129 58 I C -0.752 175.239 176.117 -0.210 0.000 0.883 58 I CA 1.266 62.461 61.300 -0.175 0.000 2.782 58 I CB 0.415 38.298 38.000 -0.194 0.000 0.556 58 I HN 0.079 nan 8.210 nan 0.000 0.352 59 T N 7.440 121.833 114.554 -0.269 0.000 2.809 59 T HA 0.594 4.944 4.350 -0.000 0.000 0.284 59 T C -0.447 174.084 174.700 -0.281 0.000 0.992 59 T CA -0.567 61.419 62.100 -0.190 0.000 0.957 59 T CB 0.409 69.227 68.868 -0.083 0.000 0.942 59 T HN 0.397 nan 8.240 nan 0.000 0.439 60 F N 2.712 122.629 119.950 -0.054 0.000 2.370 60 F HA 0.579 5.106 4.527 -0.000 0.000 0.319 60 F C 1.374 177.150 175.800 -0.040 0.000 1.129 60 F CA -0.971 56.998 58.000 -0.051 0.000 1.109 60 F CB 1.027 39.986 39.000 -0.069 0.000 1.262 60 F HN 0.402 nan 8.300 nan 0.000 0.534 61 R N 1.962 122.566 120.500 0.174 0.000 2.564 61 R HA 0.507 4.847 4.340 -0.000 0.000 0.282 61 R C -1.815 174.533 176.300 0.080 0.000 1.573 61 R CA -0.219 55.930 56.100 0.082 0.000 1.588 61 R CB 1.059 31.378 30.300 0.033 0.000 1.154 61 R HN 0.593 nan 8.270 nan 0.000 0.606 62 V N 1.906 121.866 119.914 0.077 0.000 2.850 62 V HA 0.708 4.828 4.120 -0.000 0.000 0.315 62 V C -0.066 176.048 176.094 0.033 0.000 1.064 62 V CA -0.613 61.712 62.300 0.042 0.000 0.979 62 V CB 1.819 33.655 31.823 0.021 0.000 1.039 62 V HN 0.752 nan 8.190 nan 0.000 0.452 63 A N 4.068 126.896 122.820 0.014 0.000 2.511 63 A HA 0.520 4.840 4.320 -0.000 0.000 0.242 63 A C 1.473 179.100 177.584 0.072 0.000 1.069 63 A CA 0.526 52.580 52.037 0.028 0.000 0.763 63 A CB 0.318 19.312 19.000 -0.010 0.000 1.001 63 A HN 1.819 nan 8.150 nan 0.000 0.498 64 A N 2.246 125.107 122.820 0.068 0.000 1.978 64 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 64 A C 2.398 180.036 177.584 0.091 0.000 1.170 64 A CA 2.315 54.396 52.037 0.072 0.000 0.636 64 A CB -1.051 17.984 19.000 0.058 0.000 0.810 64 A HN 1.673 nan 8.150 nan 0.000 0.448 65 S N -0.693 115.080 115.700 0.121 0.000 2.383 65 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 65 S C 1.425 176.119 174.600 0.157 0.000 1.030 65 S CA 1.663 59.953 58.200 0.150 0.000 1.002 65 S CB -0.621 62.712 63.200 0.221 0.000 0.829 65 S HN 0.689 nan 8.310 nan 0.000 0.467 66 H N 0.459 119.531 119.070 0.003 0.000 2.520 66 H HA 0.490 5.046 4.556 -0.000 0.000 0.284 66 H C 1.410 176.728 175.328 -0.018 0.000 1.037 66 H CA -0.489 55.553 56.048 -0.011 0.000 1.168 66 H CB -0.373 29.375 29.762 -0.023 0.000 1.497 66 H HN 0.342 nan 8.280 nan 0.000 0.547 67 I N 1.696 122.321 120.570 0.091 0.000 2.113 67 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 67 I C -0.285 175.879 176.117 0.078 0.000 1.064 67 I CA 1.379 62.721 61.300 0.070 0.000 1.320 67 I CB -1.282 36.782 38.000 0.107 0.000 1.028 67 I HN 0.289 nan 8.210 nan 0.000 0.406 68 P HA -0.255 nan 4.420 nan 0.000 0.215 68 P C 1.439 178.773 177.300 0.056 0.000 1.163 68 P CA 1.848 65.018 63.100 0.117 0.000 0.894 68 P CB -0.149 31.569 31.700 0.029 0.000 0.791 69 K N 0.061 120.449 120.400 -0.020 0.000 2.293 69 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 69 K C 1.905 178.423 176.600 -0.137 0.000 1.045 69 K CA 1.041 57.296 56.287 -0.054 0.000 0.933 69 K CB -1.242 31.245 32.500 -0.022 0.000 0.736 69 K HN 0.026 nan 8.250 nan 0.000 0.463 70 V N -0.433 119.348 119.914 -0.221 0.000 2.283 70 V HA -0.222 3.898 4.120 -0.000 0.000 0.243 70 V C 1.739 177.589 176.094 -0.406 0.000 1.039 70 V CA 1.714 63.719 62.300 -0.492 0.000 1.016 70 V CB -0.663 30.775 31.823 -0.642 0.000 0.650 70 V HN 0.217 nan 8.190 nan 0.000 0.449 71 Y N 0.662 120.893 120.300 -0.116 0.000 2.128 71 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 71 Y C 2.722 178.588 175.900 -0.057 0.000 1.154 71 Y CA 2.021 60.084 58.100 -0.062 0.000 1.149 71 Y CB -0.364 38.073 38.460 -0.038 0.000 0.976 71 Y HN 0.256 nan 8.280 nan 0.000 0.505 72 E N 0.388 120.639 120.200 0.084 0.000 2.187 72 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 72 E C 1.930 178.528 176.600 -0.003 0.000 1.004 72 E CA 1.203 57.622 56.400 0.031 0.000 0.813 72 E CB -0.269 29.433 29.700 0.004 0.000 0.736 72 E HN 0.475 nan 8.360 nan 0.000 0.468 73 L N 0.162 121.351 121.223 -0.057 0.000 2.313 73 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 73 L C 2.305 179.162 176.870 -0.021 0.000 1.119 73 L CA 0.376 55.178 54.840 -0.063 0.000 0.809 73 L CB 0.050 42.020 42.059 -0.149 0.000 0.933 73 L HN 0.130 nan 8.230 nan 0.000 0.449 74 V N -0.505 119.400 119.914 -0.015 0.000 2.591 74 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 74 V C 2.284 178.408 176.094 0.051 0.000 1.053 74 V CA 1.148 63.469 62.300 0.035 0.000 1.068 74 V CB -0.009 31.848 31.823 0.058 0.000 0.689 74 V HN 0.331 nan 8.190 nan 0.000 0.462 75 E N 1.475 121.706 120.200 0.051 0.000 1.999 75 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 75 E C 2.299 178.917 176.600 0.030 0.000 0.995 75 E CA 1.244 57.670 56.400 0.044 0.000 0.825 75 E CB -0.390 29.334 29.700 0.041 0.000 0.777 75 E HN 0.555 nan 8.360 nan 0.000 0.459 76 R N 0.646 121.159 120.500 0.022 0.000 2.417 76 R HA -0.026 4.314 4.340 -0.000 0.000 0.220 76 R C 1.682 177.994 176.300 0.021 0.000 1.128 76 R CA 0.949 57.059 56.100 0.017 0.000 1.048 76 R CB -0.522 29.785 30.300 0.011 0.000 0.835 76 R HN 0.138 nan 8.270 nan 0.000 0.483 77 A N 1.859 124.696 122.820 0.027 0.000 2.014 77 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 77 A C 1.886 179.488 177.584 0.029 0.000 1.163 77 A CA 0.852 52.910 52.037 0.034 0.000 0.652 77 A CB -0.124 18.904 19.000 0.046 0.000 0.808 77 A HN 0.319 nan 8.150 nan 0.000 0.449 78 K N -0.485 119.931 120.400 0.027 0.000 2.097 78 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 78 K C 2.031 178.642 176.600 0.018 0.000 1.050 78 K CA 0.957 57.258 56.287 0.023 0.000 0.938 78 K CB -0.422 32.091 32.500 0.022 0.000 0.718 78 K HN 0.452 nan 8.250 nan 0.000 0.442 79 G N 1.642 110.452 108.800 0.017 0.000 2.485 79 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.221 79 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.221 79 G C 0.693 175.602 174.900 0.014 0.000 1.115 79 G CA 0.650 45.758 45.100 0.014 0.000 0.751 79 G HN 0.057 nan 8.290 nan 0.000 0.567 80 L N -0.889 120.344 121.223 0.016 0.000 2.439 80 L HA 0.380 4.720 4.340 -0.000 0.000 0.259 80 L C 0.526 177.404 176.870 0.014 0.000 1.129 80 L CA -0.638 54.211 54.840 0.015 0.000 0.803 80 L CB 1.175 43.245 42.059 0.018 0.000 1.161 80 L HN -0.076 nan 8.230 nan 0.000 0.462 81 K N 3.276 123.683 120.400 0.011 0.000 2.419 81 K HA 0.418 4.738 4.320 -0.000 0.000 0.244 81 K C -1.562 175.043 176.600 0.009 0.000 1.045 81 K CA -0.473 55.820 56.287 0.009 0.000 1.004 81 K CB 0.291 32.795 32.500 0.008 0.000 1.376 81 K HN 0.359 nan 8.250 nan 0.000 0.460 82 L N 1.656 122.884 121.223 0.009 0.000 2.386 82 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 82 L C -0.589 176.284 176.870 0.006 0.000 0.993 82 L CA -0.831 54.013 54.840 0.007 0.000 0.819 82 L CB 1.192 43.257 42.059 0.009 0.000 1.294 82 L HN 0.522 nan 8.230 nan 0.000 0.414 83 E N 0.842 121.044 120.200 0.002 0.000 3.611 83 E HA 0.601 4.951 4.350 -0.000 0.000 0.111 83 E C -0.363 176.236 176.600 -0.002 0.000 1.120 83 E CA -0.209 56.191 56.400 0.001 0.000 0.766 83 E CB -0.312 29.389 29.700 0.002 0.000 1.996 83 E HN 0.904 nan 8.360 nan 0.000 0.453 84 G N 1.709 110.507 108.800 -0.002 0.000 2.292 84 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.221 84 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.221 84 G C -0.127 174.769 174.900 -0.007 0.000 0.657 84 G CA 0.346 45.443 45.100 -0.005 0.000 1.036 84 G HN 0.315 nan 8.290 nan 0.000 0.309 85 L N 1.501 122.720 121.223 -0.007 0.000 4.348 85 L HA 0.033 4.373 4.340 -0.000 0.000 0.323 85 L C 0.999 177.861 176.870 -0.014 0.000 1.380 85 L CA 1.143 55.977 54.840 -0.010 0.000 1.142 85 L CB -0.935 41.118 42.059 -0.009 0.000 1.551 85 L HN 0.763 nan 8.230 nan 0.000 0.380 86 S N 0.294 115.984 115.700 -0.017 0.000 2.496 86 S HA 0.352 4.822 4.470 -0.000 0.000 0.221 86 S C -1.638 172.943 174.600 -0.031 0.000 1.260 86 S CA -1.019 57.168 58.200 -0.022 0.000 1.181 86 S CB 1.844 65.033 63.200 -0.019 0.000 1.136 86 S HN 0.198 nan 8.310 nan 0.000 0.467 87 P HA -0.108 nan 4.420 nan 0.000 0.217 87 P C 1.458 178.712 177.300 -0.075 0.000 1.151 87 P CA 0.812 63.877 63.100 -0.059 0.000 0.828 87 P CB 0.195 31.856 31.700 -0.064 0.000 0.788 88 K N 0.913 121.274 120.400 -0.066 0.000 2.113 88 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 88 K C 1.809 178.374 176.600 -0.057 0.000 1.047 88 K CA 1.540 57.786 56.287 -0.068 0.000 0.928 88 K CB -0.200 32.269 32.500 -0.051 0.000 0.716 88 K HN 0.232 nan 8.250 nan 0.000 0.446 89 E N -0.072 120.103 120.200 -0.042 0.000 2.299 89 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 89 E C 2.007 178.592 176.600 -0.024 0.000 0.998 89 E CA 0.138 56.521 56.400 -0.028 0.000 0.851 89 E CB 0.137 29.825 29.700 -0.019 0.000 0.795 89 E HN 0.196 nan 8.360 nan 0.000 0.492 90 I N 1.719 122.270 120.570 -0.032 0.000 2.110 90 I HA -0.252 3.918 4.170 -0.000 0.000 0.236 90 I C 2.449 178.554 176.117 -0.020 0.000 1.068 90 I CA 1.303 62.592 61.300 -0.020 0.000 1.333 90 I CB -0.952 37.032 38.000 -0.027 0.000 1.054 90 I HN 0.067 nan 8.210 nan 0.000 0.402 91 K N 1.196 121.549 120.400 -0.079 0.000 2.032 91 K HA -0.312 4.008 4.320 -0.000 0.000 0.218 91 K C 2.213 178.803 176.600 -0.016 0.000 1.054 91 K CA 2.462 58.674 56.287 -0.124 0.000 0.941 91 K CB -0.222 32.131 32.500 -0.245 0.000 0.720 91 K HN 0.138 nan 8.250 nan 0.000 0.449 92 K N 0.428 120.812 120.400 -0.026 0.000 2.059 92 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 92 K C 1.838 178.452 176.600 0.023 0.000 1.050 92 K CA 1.986 58.273 56.287 0.000 0.000 0.927 92 K CB -0.037 32.457 32.500 -0.010 0.000 0.714 92 K HN 0.145 nan 8.250 nan 0.000 0.447 93 E N 0.510 120.722 120.200 0.020 0.000 2.209 93 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 93 E C 0.174 176.803 176.600 0.049 0.000 0.993 93 E CA 0.639 57.056 56.400 0.029 0.000 0.819 93 E CB -0.234 29.479 29.700 0.022 0.000 0.745 93 E HN 0.215 nan 8.360 nan 0.000 0.477 94 L N 1.682 122.955 121.223 0.083 0.000 2.407 94 L HA 0.074 4.414 4.340 -0.000 0.000 0.282 94 L C 0.452 177.370 176.870 0.080 0.000 1.110 94 L CA 0.038 54.940 54.840 0.103 0.000 0.863 94 L CB -0.563 41.616 42.059 0.200 0.000 1.207 94 L HN -0.004 nan 8.230 nan 0.000 0.454 95 L N 0.000 121.251 121.223 0.047 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.859 54.840 0.032 0.000 0.813 95 L CB 0.000 42.073 42.059 0.023 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502