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 2avv_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AISTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.889 120.701 119.800 0.020 0.000 2.325 2 Q HA 0.656 5.004 4.340 0.012 0.000 0.262 2 Q C -1.183 174.829 176.000 0.019 0.000 0.968 2 Q CA -0.575 55.238 55.803 0.017 0.000 0.877 2 Q CB 0.780 29.530 28.738 0.020 0.000 1.253 2 Q HN 0.382 nan 8.270 nan 0.000 0.448 3 I N 4.052 124.628 120.570 0.010 0.000 2.389 3 I HA 0.247 4.424 4.170 0.012 0.000 0.288 3 I C 0.443 176.559 176.117 -0.002 0.000 0.999 3 I CA -0.794 60.514 61.300 0.012 0.000 1.129 3 I CB 1.973 39.976 38.000 0.005 0.000 1.288 3 I HN 0.710 nan 8.210 nan 0.000 0.444 4 T N 3.659 118.222 114.554 0.016 0.000 2.828 4 T HA 0.434 4.791 4.350 0.012 0.000 0.290 4 T C 0.444 175.108 174.700 -0.060 0.000 1.019 4 T CA -0.468 61.612 62.100 -0.033 0.000 1.031 4 T CB 1.235 70.139 68.868 0.060 0.000 1.001 4 T HN 0.499 nan 8.240 nan 0.000 0.531 5 L N 0.008 121.114 121.223 -0.196 0.000 3.014 5 L HA 0.327 4.674 4.340 0.012 0.000 0.263 5 L C 1.198 177.993 176.870 -0.126 0.000 1.207 5 L CA -0.596 54.154 54.840 -0.151 0.000 1.017 5 L CB -0.184 41.767 42.059 -0.179 0.000 1.360 5 L HN 0.777 nan 8.230 nan 0.000 0.560 6 W N 1.174 122.465 121.300 -0.016 0.000 2.350 6 W HA -0.092 4.575 4.660 0.012 0.000 0.289 6 W C 1.148 177.658 176.519 -0.015 0.000 1.215 6 W CA 0.648 57.984 57.345 -0.015 0.000 1.236 6 W CB 0.110 29.562 29.460 -0.012 0.000 1.130 6 W HN 0.007 nan 8.180 nan 0.000 0.541 7 K N -0.276 120.249 120.400 0.209 0.000 2.395 7 K HA 0.385 4.713 4.320 0.012 0.000 0.245 7 K C -0.153 176.483 176.600 0.059 0.000 1.017 7 K CA -1.157 55.199 56.287 0.115 0.000 0.852 7 K CB 1.591 34.152 32.500 0.101 0.000 1.311 7 K HN -0.338 nan 8.250 nan 0.000 0.452 8 R N 2.087 122.609 120.500 0.036 0.000 2.537 8 R HA 0.011 4.359 4.340 0.012 0.000 0.281 8 R C -2.014 174.295 176.300 0.016 0.000 0.988 8 R CA -0.897 55.212 56.100 0.016 0.000 1.077 8 R CB -0.220 30.085 30.300 0.010 0.000 0.932 8 R HN 0.279 nan 8.270 nan 0.000 0.409 9 P HA 0.103 nan 4.420 nan 0.000 0.247 9 P C -0.740 176.560 177.300 0.001 0.000 1.756 9 P CA 0.146 63.247 63.100 0.003 0.000 1.117 9 P CB 0.208 31.903 31.700 -0.009 0.000 1.869 10 L N 3.511 124.738 121.223 0.006 0.000 2.325 10 L HA 0.612 4.960 4.340 0.012 0.000 0.279 10 L C 0.838 177.712 176.870 0.006 0.000 1.054 10 L CA -0.974 53.868 54.840 0.004 0.000 0.804 10 L CB 1.746 43.809 42.059 0.005 0.000 1.200 10 L HN 0.132 nan 8.230 nan 0.000 0.436 11 V N -1.146 118.770 119.914 0.004 0.000 3.160 11 V HA 0.616 4.743 4.120 0.012 0.000 0.310 11 V C -0.172 175.926 176.094 0.007 0.000 1.181 11 V CA -0.680 61.625 62.300 0.008 0.000 1.047 11 V CB 1.883 33.711 31.823 0.008 0.000 1.068 11 V HN 0.664 nan 8.190 nan 0.000 0.441 12 T N 3.934 118.495 114.554 0.012 0.000 2.856 12 T HA 0.702 5.059 4.350 0.012 0.000 0.292 12 T C 0.013 174.720 174.700 0.011 0.000 0.980 12 T CA 0.086 62.191 62.100 0.009 0.000 1.091 12 T CB 0.597 69.471 68.868 0.010 0.000 0.936 12 T HN 0.965 nan 8.240 nan 0.000 0.503 13 I N -0.527 120.046 120.570 0.004 0.000 3.002 13 I HA 0.780 4.958 4.170 0.012 0.000 0.310 13 I C -0.724 175.392 176.117 -0.002 0.000 1.087 13 I CA -1.373 59.929 61.300 0.003 0.000 1.017 13 I CB 2.323 40.321 38.000 -0.004 0.000 1.226 13 I HN 0.391 nan 8.210 nan 0.000 0.443 14 K N 4.446 124.844 120.400 -0.003 0.000 2.413 14 K HA 0.708 5.035 4.320 0.012 0.000 0.257 14 K C -1.920 174.669 176.600 -0.017 0.000 0.946 14 K CA -0.633 55.649 56.287 -0.009 0.000 0.823 14 K CB 2.114 34.611 32.500 -0.005 0.000 1.109 14 K HN 0.832 nan 8.250 nan 0.000 0.427 15 I N 2.756 123.308 120.570 -0.029 0.000 2.644 15 I HA 0.358 4.535 4.170 0.012 0.000 0.291 15 I C 0.399 176.483 176.117 -0.055 0.000 1.180 15 I CA 0.072 61.344 61.300 -0.046 0.000 1.040 15 I CB 1.877 39.841 38.000 -0.060 0.000 1.255 15 I HN 0.891 nan 8.210 nan 0.000 0.422 16 G N 4.484 113.246 108.800 -0.062 0.000 2.233 16 G HA2 -0.163 3.805 3.960 0.012 0.000 0.270 16 G HA3 -0.163 3.805 3.960 0.012 0.000 0.270 16 G C 1.063 175.942 174.900 -0.035 0.000 1.011 16 G CA 0.548 45.613 45.100 -0.058 0.000 0.762 16 G HN 2.129 nan 8.290 nan 0.000 0.511 17 G N -2.195 106.589 108.800 -0.025 0.000 2.148 17 G HA2 -0.229 3.738 3.960 0.012 0.000 0.254 17 G HA3 -0.229 3.738 3.960 0.012 0.000 0.254 17 G C 0.117 175.007 174.900 -0.016 0.000 0.981 17 G CA 1.035 46.125 45.100 -0.017 0.000 0.670 17 G HN 1.156 nan 8.290 nan 0.000 0.528 18 Q N -0.461 119.326 119.800 -0.021 0.000 2.337 18 Q HA 0.624 4.971 4.340 0.012 0.000 0.266 18 Q C 0.090 176.080 176.000 -0.017 0.000 1.023 18 Q CA -0.713 55.078 55.803 -0.019 0.000 0.829 18 Q CB 2.185 30.908 28.738 -0.025 0.000 1.306 18 Q HN 0.346 nan 8.270 nan 0.000 0.449 19 L N 2.401 123.617 121.223 -0.013 0.000 2.312 19 L HA 0.490 4.838 4.340 0.012 0.000 0.281 19 L C -0.006 176.857 176.870 -0.011 0.000 1.070 19 L CA -0.104 54.730 54.840 -0.010 0.000 0.805 19 L CB 0.649 42.705 42.059 -0.006 0.000 1.174 19 L HN 0.431 nan 8.230 nan 0.000 0.434 20 K N 2.077 122.470 120.400 -0.011 0.000 2.522 20 K HA 0.476 4.803 4.320 0.012 0.000 0.275 20 K C -1.354 175.241 176.600 -0.008 0.000 1.006 20 K CA -1.043 55.237 56.287 -0.012 0.000 0.890 20 K CB 2.152 34.641 32.500 -0.018 0.000 1.475 20 K HN 0.335 nan 8.250 nan 0.000 0.441 21 E N 0.652 120.847 120.200 -0.008 0.000 2.231 21 E HA 0.597 4.955 4.350 0.012 0.000 0.277 21 E C -0.977 175.618 176.600 -0.008 0.000 0.999 21 E CA -0.616 55.781 56.400 -0.005 0.000 0.827 21 E CB 1.965 31.663 29.700 -0.003 0.000 1.101 21 E HN 0.636 nan 8.360 nan 0.000 0.393 22 A N 2.213 125.029 122.820 -0.007 0.000 2.556 22 A HA 0.514 4.841 4.320 0.012 0.000 0.294 22 A C -1.500 176.078 177.584 -0.009 0.000 1.091 22 A CA -0.744 51.287 52.037 -0.010 0.000 0.704 22 A CB 1.275 20.268 19.000 -0.012 0.000 1.300 22 A HN 0.425 nan 8.150 nan 0.000 0.406 23 L N 1.625 122.841 121.223 -0.012 0.000 2.265 23 L HA 0.539 4.887 4.340 0.012 0.000 0.288 23 L C -0.731 176.129 176.870 -0.016 0.000 1.058 23 L CA -0.193 54.640 54.840 -0.013 0.000 0.809 23 L CB 0.453 42.503 42.059 -0.014 0.000 1.179 23 L HN 0.560 nan 8.230 nan 0.000 0.429 24 L N 5.130 126.343 121.223 -0.016 0.000 2.369 24 L HA 0.277 4.625 4.340 0.012 0.000 0.279 24 L C -0.365 176.492 176.870 -0.022 0.000 1.108 24 L CA 0.011 54.838 54.840 -0.021 0.000 0.852 24 L CB 0.280 42.325 42.059 -0.024 0.000 1.169 24 L HN 0.603 nan 8.230 nan 0.000 0.452 25 D N 2.016 122.403 120.400 -0.022 0.000 2.420 25 D HA 0.108 4.756 4.640 0.012 0.000 0.255 25 D C 1.152 177.439 176.300 -0.021 0.000 1.185 25 D CA -0.377 53.609 54.000 -0.023 0.000 0.904 25 D CB 1.459 42.245 40.800 -0.023 0.000 1.102 25 D HN 0.589 nan 8.370 nan 0.000 0.534 26 T N -0.314 114.228 114.554 -0.020 0.000 3.007 26 T HA 0.002 4.360 4.350 0.012 0.000 0.270 26 T C 1.729 176.420 174.700 -0.015 0.000 1.107 26 T CA 0.773 62.864 62.100 -0.015 0.000 1.118 26 T CB 0.072 68.935 68.868 -0.009 0.000 0.889 26 T HN 0.300 nan 8.240 nan 0.000 0.506 27 G N 0.778 109.566 108.800 -0.021 0.000 2.813 27 G HA2 0.461 4.428 3.960 0.012 0.000 0.209 27 G HA3 0.461 4.428 3.960 0.012 0.000 0.209 27 G C 0.530 175.415 174.900 -0.025 0.000 1.150 27 G CA 0.036 45.122 45.100 -0.023 0.000 0.785 27 G HN 0.807 nan 8.290 nan 0.000 0.535 28 A N 0.694 123.500 122.820 -0.024 0.000 2.269 28 A HA 0.482 4.810 4.320 0.012 0.000 0.302 28 A C 0.820 178.394 177.584 -0.017 0.000 1.266 28 A CA -0.436 51.586 52.037 -0.024 0.000 0.894 28 A CB 0.601 19.587 19.000 -0.024 0.000 1.147 28 A HN 0.080 nan 8.150 nan 0.000 0.537 29 D N 1.131 121.522 120.400 -0.016 0.000 2.144 29 D HA -0.063 4.584 4.640 0.012 0.000 0.199 29 D C 0.062 176.361 176.300 -0.001 0.000 0.984 29 D CA 1.540 55.536 54.000 -0.006 0.000 0.834 29 D CB 0.266 41.064 40.800 -0.003 0.000 0.955 29 D HN 0.637 nan 8.370 nan 0.000 0.465 30 D N -0.738 119.660 120.400 -0.004 0.000 2.493 30 D HA 0.258 4.906 4.640 0.012 0.000 0.239 30 D C -0.420 175.879 176.300 -0.001 0.000 1.049 30 D CA -0.380 53.622 54.000 0.004 0.000 1.008 30 D CB 1.526 42.332 40.800 0.010 0.000 1.398 30 D HN -0.289 nan 8.370 nan 0.000 0.513 31 T N 0.542 115.099 114.554 0.005 0.000 2.749 31 T HA 0.406 4.763 4.350 0.012 0.000 0.287 31 T C -0.521 174.180 174.700 0.001 0.000 0.970 31 T CA -0.475 61.625 62.100 -0.000 0.000 0.980 31 T CB 1.002 69.871 68.868 0.002 0.000 0.924 31 T HN 0.118 nan 8.240 nan 0.000 0.456 32 V N 6.309 126.218 119.914 -0.009 0.000 2.531 32 V HA 0.583 4.711 4.120 0.012 0.000 0.301 32 V C -1.269 174.812 176.094 -0.020 0.000 1.034 32 V CA -0.924 61.369 62.300 -0.011 0.000 0.865 32 V CB 1.030 32.844 31.823 -0.015 0.000 0.995 32 V HN 0.692 nan 8.190 nan 0.000 0.424 33 I N 4.978 125.532 120.570 -0.026 0.000 2.493 33 I HA 0.490 4.668 4.170 0.012 0.000 0.298 33 I C 0.598 176.691 176.117 -0.040 0.000 0.998 33 I CA -0.571 60.706 61.300 -0.037 0.000 1.137 33 I CB 1.776 39.743 38.000 -0.054 0.000 1.310 33 I HN 0.692 nan 8.210 nan 0.000 0.445 34 E N 3.592 123.770 120.200 -0.037 0.000 2.436 34 E HA -0.012 4.346 4.350 0.012 0.000 0.262 34 E C -0.229 176.344 176.600 -0.045 0.000 1.063 34 E CA -0.078 56.301 56.400 -0.036 0.000 0.944 34 E CB 0.425 30.107 29.700 -0.030 0.000 0.950 34 E HN 0.402 nan 8.360 nan 0.000 0.444 35 E N 1.984 122.158 120.200 -0.042 0.000 2.652 35 E HA -0.049 4.308 4.350 0.012 0.000 0.255 35 E C -0.100 176.473 176.600 -0.046 0.000 0.952 35 E CA 0.752 57.123 56.400 -0.048 0.000 0.947 35 E CB 0.120 29.796 29.700 -0.040 0.000 0.912 35 E HN 0.295 nan 8.360 nan 0.000 0.489 36 M N -0.580 118.986 119.600 -0.055 0.000 2.603 36 M HA 0.411 4.898 4.480 0.012 0.000 0.275 36 M C -1.144 175.129 176.300 -0.045 0.000 1.226 36 M CA -0.961 54.308 55.300 -0.051 0.000 0.870 36 M CB 1.912 34.473 32.600 -0.066 0.000 1.716 36 M HN 0.034 nan 8.290 nan 0.000 0.482 37 S N 2.310 117.996 115.700 -0.024 0.000 2.474 37 S HA 0.630 5.108 4.470 0.012 0.000 0.276 37 S C -0.801 173.782 174.600 -0.029 0.000 1.227 37 S CA -0.633 57.569 58.200 0.003 0.000 1.050 37 S CB 0.671 63.886 63.200 0.025 0.000 0.939 37 S HN 0.550 nan 8.310 nan 0.000 0.490 38 L N 6.003 127.205 121.223 -0.036 0.000 2.372 38 L HA 0.549 4.897 4.340 0.012 0.000 0.274 38 L C -2.434 174.457 176.870 0.036 0.000 0.988 38 L CA -1.903 52.853 54.840 -0.140 0.000 0.833 38 L CB 1.279 43.029 42.059 -0.516 0.000 1.236 38 L HN 0.358 nan 8.230 nan 0.000 0.410 39 P HA 0.587 nan 4.420 nan 0.000 0.272 39 P C -0.223 177.226 177.300 0.249 0.000 1.230 39 P CA 0.104 63.299 63.100 0.158 0.000 0.788 39 P CB 1.124 32.877 31.700 0.088 0.000 0.949 40 G N 0.661 109.644 108.800 0.306 0.000 2.392 40 G HA2 -0.024 3.943 3.960 0.012 0.000 0.677 40 G HA3 -0.024 3.943 3.960 0.012 0.000 0.677 40 G C -1.163 173.924 174.900 0.311 0.000 1.334 40 G CA -1.120 44.172 45.100 0.319 0.000 0.961 40 G HN 0.600 nan 8.290 nan 0.000 0.616 41 R N 0.174 120.760 120.500 0.142 0.000 2.491 41 R HA 0.528 4.875 4.340 0.012 0.000 0.283 41 R C 0.463 176.719 176.300 -0.073 0.000 1.072 41 R CA 0.459 56.537 56.100 -0.037 0.000 1.048 41 R CB 0.556 30.829 30.300 -0.046 0.000 0.983 41 R HN 0.691 nan 8.270 nan 0.000 0.450 42 W N 1.140 122.252 121.300 -0.313 0.000 3.062 42 W HA 0.498 5.159 4.660 0.001 0.000 0.336 42 W C -1.453 174.921 176.519 -0.243 0.000 1.224 42 W CA -1.195 55.877 57.345 -0.455 0.000 1.159 42 W CB 0.875 29.733 29.460 -1.003 0.000 1.454 42 W HN 0.447 nan 8.180 nan 0.000 0.569 43 K N 1.428 121.952 120.400 0.208 0.000 2.371 43 K HA 0.563 4.890 4.320 0.012 0.000 0.251 43 K C -2.881 173.929 176.600 0.349 0.000 0.934 43 K CA -1.917 54.461 56.287 0.152 0.000 0.798 43 K CB 2.748 35.272 32.500 0.038 0.000 1.204 43 K HN -0.006 nan 8.250 nan 0.000 0.427 44 P HA 0.191 nan 4.420 nan 0.000 0.279 44 P C -1.085 176.298 177.300 0.138 0.000 1.239 44 P CA -0.327 62.937 63.100 0.273 0.000 0.789 44 P CB 0.905 32.765 31.700 0.266 0.000 0.933 45 K N 2.363 122.827 120.400 0.105 0.000 2.495 45 K HA 0.600 4.927 4.320 0.012 0.000 0.268 45 K C -0.245 176.407 176.600 0.086 0.000 1.008 45 K CA -0.763 55.575 56.287 0.085 0.000 0.882 45 K CB 1.991 34.539 32.500 0.081 0.000 1.443 45 K HN 0.500 nan 8.250 nan 0.000 0.447 46 M N 2.279 121.943 119.600 0.108 0.000 2.465 46 M HA 0.580 5.067 4.480 0.012 0.000 0.316 46 M C -0.148 176.300 176.300 0.246 0.000 1.121 46 M CA -0.934 54.469 55.300 0.172 0.000 0.934 46 M CB 1.669 34.367 32.600 0.163 0.000 1.692 46 M HN 0.597 nan 8.290 nan 0.000 0.444 47 I N -0.982 119.730 120.570 0.236 0.000 2.730 47 I HA 0.941 5.118 4.170 0.012 0.000 0.298 47 I C -0.339 175.653 176.117 -0.207 0.000 1.089 47 I CA -0.851 60.504 61.300 0.092 0.000 1.041 47 I CB 2.338 40.344 38.000 0.010 0.000 1.235 47 I HN 0.688 nan 8.210 nan 0.000 0.423 48 G N 2.590 111.001 108.800 -0.648 0.000 2.372 48 G HA2 0.687 4.655 3.960 0.012 0.000 0.323 48 G HA3 0.687 4.655 3.960 0.012 0.000 0.323 48 G C -0.409 174.135 174.900 -0.593 0.000 1.152 48 G CA -0.573 43.690 45.100 -1.395 0.000 0.906 48 G HN 1.052 nan 8.290 nan 0.000 0.460 49 G N 0.625 109.158 108.800 -0.444 0.000 3.075 49 G HA2 0.582 4.550 3.960 0.012 0.000 0.253 49 G HA3 0.582 4.550 3.960 0.012 0.000 0.253 49 G C 0.048 174.840 174.900 -0.180 0.000 1.353 49 G CA -0.930 44.029 45.100 -0.235 0.000 1.051 49 G HN 0.895 nan 8.290 nan 0.000 0.553 50 I N -0.675 119.831 120.570 -0.107 0.000 2.882 50 I HA 0.446 4.623 4.170 0.012 0.000 0.286 50 I C 1.232 177.314 176.117 -0.059 0.000 1.139 50 I CA 1.236 62.493 61.300 -0.072 0.000 1.379 50 I CB 1.084 39.056 38.000 -0.048 0.000 1.410 50 I HN 1.279 nan 8.210 nan 0.000 0.594 51 G N 4.101 112.882 108.800 -0.032 0.000 2.640 51 G HA2 -0.130 3.837 3.960 0.012 0.000 0.226 51 G HA3 -0.130 3.837 3.960 0.012 0.000 0.226 51 G C 0.518 175.416 174.900 -0.004 0.000 1.222 51 G CA 0.107 45.196 45.100 -0.017 0.000 0.729 51 G HN 1.971 nan 8.290 nan 0.000 0.516 52 G N -1.562 107.218 108.800 -0.034 0.000 2.324 52 G HA2 0.557 4.524 3.960 0.012 0.000 0.293 52 G HA3 0.557 4.524 3.960 0.012 0.000 0.293 52 G C -1.241 173.633 174.900 -0.043 0.000 1.297 52 G CA -0.239 44.885 45.100 0.039 0.000 0.853 52 G HN 0.811 nan 8.290 nan 0.000 0.535 53 F N 0.437 120.387 119.950 0.000 0.000 2.397 53 F HA 0.753 5.286 4.527 0.012 0.000 0.331 53 F C 1.048 176.848 175.800 -0.001 0.000 1.090 53 F CA -0.486 57.514 58.000 0.001 0.000 1.065 53 F CB 1.702 40.703 39.000 0.003 0.000 1.184 53 F HN 0.538 nan 8.300 nan 0.000 0.499 54 I N -0.491 120.166 120.570 0.145 0.000 2.785 54 I HA 0.538 4.715 4.170 0.012 0.000 0.302 54 I C -0.934 175.241 176.117 0.097 0.000 1.069 54 I CA -1.160 60.194 61.300 0.090 0.000 1.045 54 I CB 2.044 40.061 38.000 0.029 0.000 1.236 54 I HN 0.413 nan 8.210 nan 0.000 0.429 55 K N 4.066 124.503 120.400 0.062 0.000 2.234 55 K HA 0.599 4.927 4.320 0.012 0.000 0.282 55 K C -0.779 175.826 176.600 0.008 0.000 1.039 55 K CA -0.520 55.795 56.287 0.046 0.000 0.928 55 K CB 1.294 33.816 32.500 0.037 0.000 1.039 55 K HN 0.666 nan 8.250 nan 0.000 0.470 56 V N 0.892 120.808 119.914 0.002 0.000 3.102 56 V HA 0.581 4.709 4.120 0.012 0.000 0.312 56 V C -0.816 175.223 176.094 -0.091 0.000 1.135 56 V CA -1.301 60.974 62.300 -0.043 0.000 1.022 56 V CB 1.755 33.574 31.823 -0.007 0.000 1.056 56 V HN 0.735 nan 8.190 nan 0.000 0.436 57 R N 1.808 122.176 120.500 -0.219 0.000 2.221 57 R HA 0.410 4.758 4.340 0.012 0.000 0.327 57 R C -0.416 175.844 176.300 -0.066 0.000 1.033 57 R CA -0.284 55.595 56.100 -0.367 0.000 0.887 57 R CB 1.251 30.973 30.300 -0.963 0.000 1.057 57 R HN 0.877 nan 8.270 nan 0.000 0.455 58 Q N 3.653 123.481 119.800 0.046 0.000 2.360 58 Q HA 0.166 4.513 4.340 0.012 0.000 0.254 58 Q C -1.422 174.640 176.000 0.103 0.000 0.975 58 Q CA -0.457 55.409 55.803 0.106 0.000 0.912 58 Q CB 0.626 29.424 28.738 0.101 0.000 1.212 58 Q HN 0.485 nan 8.270 nan 0.000 0.452 59 Y N 2.545 122.914 120.300 0.114 0.000 2.331 59 Y HA 0.287 4.845 4.550 0.014 0.000 0.338 59 Y C -0.184 175.766 175.900 0.082 0.000 0.992 59 Y CA -0.800 57.376 58.100 0.127 0.000 1.121 59 Y CB 1.293 39.811 38.460 0.098 0.000 1.184 59 Y HN 0.598 nan 8.280 nan 0.000 0.469 60 D N 2.075 122.601 120.400 0.210 0.000 2.253 60 D HA 0.174 4.822 4.640 0.012 0.000 0.249 60 D C -0.200 176.174 176.300 0.124 0.000 1.049 60 D CA -0.217 53.864 54.000 0.134 0.000 0.929 60 D CB 0.933 41.787 40.800 0.089 0.000 1.176 60 D HN 0.541 nan 8.370 nan 0.000 0.437 61 Q N -0.074 119.777 119.800 0.086 0.000 2.451 61 Q HA -0.176 4.172 4.340 0.012 0.000 0.305 61 Q C -0.552 175.487 176.000 0.067 0.000 1.345 61 Q CA 0.348 56.191 55.803 0.066 0.000 0.854 61 Q CB -0.747 28.025 28.738 0.058 0.000 1.162 61 Q HN 0.375 nan 8.270 nan 0.000 0.440 62 I N 1.174 121.783 120.570 0.065 0.000 2.365 62 I HA 0.190 4.367 4.170 0.012 0.000 0.291 62 I C 0.785 176.912 176.117 0.017 0.000 1.004 62 I CA -0.714 60.608 61.300 0.036 0.000 1.311 62 I CB 0.816 38.824 38.000 0.013 0.000 1.401 62 I HN 0.094 nan 8.210 nan 0.000 0.491 63 I N 7.584 128.160 120.570 0.009 0.000 2.533 63 I HA 0.222 4.400 4.170 0.012 0.000 0.284 63 I C 0.230 176.345 176.117 -0.004 0.000 1.109 63 I CA 0.210 61.514 61.300 0.006 0.000 1.412 63 I CB 0.144 38.148 38.000 0.005 0.000 1.396 63 I HN 0.366 nan 8.210 nan 0.000 0.543 64 I N 5.745 126.317 120.570 0.003 0.000 2.692 64 I HA 0.372 4.549 4.170 0.012 0.000 0.293 64 I C -1.004 175.121 176.117 0.013 0.000 1.200 64 I CA -0.519 60.781 61.300 -0.000 0.000 1.036 64 I CB 1.787 39.783 38.000 -0.006 0.000 1.258 64 I HN 0.592 nan 8.210 nan 0.000 0.421 65 E N 7.360 127.568 120.200 0.013 0.000 2.171 65 E HA 0.488 4.845 4.350 0.012 0.000 0.271 65 E C -1.493 175.128 176.600 0.034 0.000 0.916 65 E CA -0.772 55.645 56.400 0.029 0.000 0.774 65 E CB 1.433 31.145 29.700 0.020 0.000 1.128 65 E HN 0.422 nan 8.360 nan 0.000 0.403 66 I N 3.613 124.219 120.570 0.060 0.000 2.420 66 I HA 0.266 4.444 4.170 0.012 0.000 0.282 66 I C 0.394 176.574 176.117 0.104 0.000 1.019 66 I CA -0.489 60.844 61.300 0.054 0.000 1.130 66 I CB 0.412 38.427 38.000 0.024 0.000 1.262 66 I HN 0.789 nan 8.210 nan 0.000 0.454 67 A N 4.876 127.745 122.820 0.082 0.000 2.783 67 A HA -0.076 4.251 4.320 0.012 0.000 0.292 67 A C 1.478 179.169 177.584 0.177 0.000 1.495 67 A CA 1.397 53.501 52.037 0.111 0.000 0.787 67 A CB -1.805 17.255 19.000 0.100 0.000 1.017 67 A HN 2.038 nan 8.150 nan 0.000 0.516 68 G N -2.653 106.209 108.800 0.103 0.000 2.195 68 G HA2 -0.222 3.746 3.960 0.012 0.000 0.246 68 G HA3 -0.222 3.746 3.960 0.012 0.000 0.246 68 G C -0.101 174.765 174.900 -0.056 0.000 0.984 68 G CA 0.861 45.973 45.100 0.019 0.000 0.633 68 G HN 1.711 nan 8.290 nan 0.000 0.525 69 H N 1.188 120.258 119.070 -0.000 0.000 2.594 69 H HA 0.567 5.130 4.556 0.011 0.000 0.304 69 H C 0.401 175.728 175.328 -0.001 0.000 1.068 69 H CA -0.135 55.913 56.048 0.000 0.000 1.308 69 H CB 0.916 30.678 29.762 0.001 0.000 1.409 69 H HN 0.212 nan 8.280 nan 0.000 0.460 70 K N 2.330 122.769 120.400 0.066 0.000 2.234 70 K HA 0.674 5.002 4.320 0.012 0.000 0.282 70 K C -0.420 176.211 176.600 0.052 0.000 1.039 70 K CA -0.499 55.813 56.287 0.043 0.000 0.928 70 K CB 1.290 33.798 32.500 0.014 0.000 1.039 70 K HN 0.665 nan 8.250 nan 0.000 0.470 71 A N 3.340 126.184 122.820 0.041 0.000 2.532 71 A HA 0.802 5.130 4.320 0.012 0.000 0.290 71 A C -1.203 176.396 177.584 0.025 0.000 1.143 71 A CA -0.850 51.208 52.037 0.035 0.000 0.728 71 A CB 1.099 20.120 19.000 0.035 0.000 1.317 71 A HN 0.662 nan 8.150 nan 0.000 0.414 72 I N 0.398 120.983 120.570 0.024 0.000 2.548 72 I HA 0.591 4.768 4.170 0.012 0.000 0.287 72 I C -0.178 175.956 176.117 0.027 0.000 1.103 72 I CA -0.107 61.207 61.300 0.025 0.000 1.049 72 I CB 1.992 40.007 38.000 0.025 0.000 1.232 72 I HN 0.602 nan 8.210 nan 0.000 0.429 73 S N 2.537 118.256 115.700 0.031 0.000 2.727 73 S HA 0.505 4.982 4.470 0.012 0.000 0.278 73 S C -0.875 173.754 174.600 0.049 0.000 1.186 73 S CA -0.415 57.806 58.200 0.035 0.000 0.836 73 S CB 1.988 65.204 63.200 0.027 0.000 1.186 73 S HN 0.532 nan 8.310 nan 0.000 0.499 74 T N 1.744 116.331 114.554 0.054 0.000 2.851 74 T HA 0.516 4.873 4.350 0.012 0.000 0.298 74 T C -0.716 174.025 174.700 0.069 0.000 0.977 74 T CA -0.094 62.052 62.100 0.076 0.000 1.126 74 T CB 0.610 69.519 68.868 0.068 0.000 0.916 74 T HN 0.391 nan 8.240 nan 0.000 0.529 75 V N 5.068 125.040 119.914 0.097 0.000 2.588 75 V HA 0.436 4.563 4.120 0.012 0.000 0.304 75 V C -0.197 175.972 176.094 0.126 0.000 1.042 75 V CA -0.915 61.428 62.300 0.072 0.000 0.877 75 V CB 1.715 33.546 31.823 0.014 0.000 0.996 75 V HN 0.706 nan 8.190 nan 0.000 0.425 76 L N 4.869 126.139 121.223 0.078 0.000 2.325 76 L HA 0.718 5.065 4.340 0.012 0.000 0.279 76 L C -0.671 176.226 176.870 0.045 0.000 1.054 76 L CA -0.798 54.089 54.840 0.077 0.000 0.804 76 L CB 1.711 43.795 42.059 0.042 0.000 1.200 76 L HN 0.322 nan 8.230 nan 0.000 0.436 77 V N 1.742 121.682 119.914 0.044 0.000 2.483 77 V HA 0.927 5.054 4.120 0.012 0.000 0.297 77 V C 0.296 176.356 176.094 -0.057 0.000 1.027 77 V CA -0.239 62.054 62.300 -0.012 0.000 0.855 77 V CB 1.326 33.151 31.823 0.002 0.000 0.995 77 V HN 1.029 nan 8.190 nan 0.000 0.424 78 G N 5.031 113.799 108.800 -0.052 0.000 2.427 78 G HA2 0.475 4.442 3.960 0.012 0.000 0.306 78 G HA3 0.475 4.442 3.960 0.012 0.000 0.306 78 G C -3.182 171.695 174.900 -0.038 0.000 1.280 78 G CA -0.556 44.511 45.100 -0.054 0.000 0.837 78 G HN 0.380 nan 8.290 nan 0.000 0.482 79 P HA 0.204 nan 4.420 nan 0.000 0.226 79 P C 0.075 177.363 177.300 -0.019 0.000 1.783 79 P CA 0.312 63.399 63.100 -0.022 0.000 0.980 79 P CB 0.012 31.704 31.700 -0.014 0.000 1.967 80 T N 2.133 116.673 114.554 -0.023 0.000 2.882 80 T HA 0.331 4.688 4.350 0.012 0.000 0.287 80 T C -1.325 173.362 174.700 -0.021 0.000 0.992 80 T CA -2.089 59.997 62.100 -0.023 0.000 1.076 80 T CB 0.833 69.686 68.868 -0.026 0.000 0.961 80 T HN 0.064 nan 8.240 nan 0.000 0.490 81 P HA 0.187 nan 4.420 nan 0.000 0.236 81 P C -0.276 177.014 177.300 -0.016 0.000 1.177 81 P CA 0.206 63.296 63.100 -0.016 0.000 0.773 81 P CB 0.324 32.015 31.700 -0.014 0.000 0.878 82 V N 0.790 120.693 119.914 -0.018 0.000 2.808 82 V HA 0.233 4.360 4.120 0.012 0.000 0.308 82 V C -0.325 175.757 176.094 -0.020 0.000 1.099 82 V CA -0.987 61.303 62.300 -0.017 0.000 0.920 82 V CB 2.154 33.967 31.823 -0.016 0.000 1.014 82 V HN -0.091 nan 8.190 nan 0.000 0.425 83 N N 4.028 122.716 118.700 -0.019 0.000 2.452 83 N HA 0.379 5.127 4.740 0.012 0.000 0.266 83 N C -0.743 174.756 175.510 -0.019 0.000 1.209 83 N CA 0.281 53.318 53.050 -0.021 0.000 0.929 83 N CB 1.048 39.523 38.487 -0.021 0.000 1.063 83 N HN 0.524 nan 8.380 nan 0.000 0.472 84 I N 3.366 123.924 120.570 -0.020 0.000 2.389 84 I HA 0.267 4.444 4.170 0.012 0.000 0.288 84 I C -0.277 175.830 176.117 -0.017 0.000 0.999 84 I CA -0.756 60.533 61.300 -0.019 0.000 1.129 84 I CB 1.548 39.535 38.000 -0.022 0.000 1.288 84 I HN 0.154 nan 8.210 nan 0.000 0.444 85 I N 5.773 126.333 120.570 -0.017 0.000 2.297 85 I HA 0.372 4.549 4.170 0.012 0.000 0.291 85 I C 0.881 176.988 176.117 -0.016 0.000 1.033 85 I CA -0.045 61.245 61.300 -0.016 0.000 1.253 85 I CB 0.369 38.359 38.000 -0.017 0.000 1.396 85 I HN 0.606 nan 8.210 nan 0.000 0.476 86 G N 5.742 114.535 108.800 -0.013 0.000 2.557 86 G HA2 0.384 4.351 3.960 0.012 0.000 0.302 86 G HA3 0.384 4.351 3.960 0.012 0.000 0.302 86 G C 0.861 175.755 174.900 -0.010 0.000 1.311 86 G CA -0.538 44.554 45.100 -0.012 0.000 1.030 86 G HN 0.548 nan 8.290 nan 0.000 0.509 87 R N 0.088 120.583 120.500 -0.009 0.000 2.152 87 R HA -0.122 4.226 4.340 0.012 0.000 0.232 87 R C 2.389 178.686 176.300 -0.004 0.000 1.117 87 R CA 1.358 57.453 56.100 -0.007 0.000 0.981 87 R CB -0.137 30.160 30.300 -0.005 0.000 0.870 87 R HN 0.688 nan 8.270 nan 0.000 0.451 88 N N 1.204 119.905 118.700 0.001 0.000 2.149 88 N HA -0.197 4.550 4.740 0.012 0.000 0.188 88 N C 1.582 177.094 175.510 0.003 0.000 1.019 88 N CA 1.486 54.539 53.050 0.005 0.000 0.857 88 N CB -0.368 38.126 38.487 0.012 0.000 0.997 88 N HN 0.280 nan 8.380 nan 0.000 0.426 89 L N -0.184 121.038 121.223 -0.002 0.000 2.463 89 L HA 0.223 4.570 4.340 0.012 0.000 0.219 89 L C 2.378 179.237 176.870 -0.018 0.000 1.088 89 L CA -0.012 54.825 54.840 -0.005 0.000 0.849 89 L CB -0.093 41.964 42.059 -0.004 0.000 1.012 89 L HN 0.009 nan 8.230 nan 0.000 0.468 90 L N -0.171 121.039 121.223 -0.022 0.000 2.083 90 L HA -0.190 4.157 4.340 0.012 0.000 0.209 90 L C 2.804 179.655 176.870 -0.033 0.000 1.083 90 L CA 1.894 56.713 54.840 -0.035 0.000 0.752 90 L CB -0.994 41.047 42.059 -0.029 0.000 0.899 90 L HN 0.440 nan 8.230 nan 0.000 0.433 91 T N -3.404 111.139 114.554 -0.018 0.000 2.821 91 T HA -0.228 4.130 4.350 0.012 0.000 0.267 91 T C 1.795 176.489 174.700 -0.010 0.000 1.046 91 T CA 0.998 63.090 62.100 -0.013 0.000 1.139 91 T CB -0.300 68.565 68.868 -0.005 0.000 0.871 91 T HN 0.353 nan 8.240 nan 0.000 0.454 92 Q N 0.944 120.741 119.800 -0.005 0.000 2.124 92 Q HA 0.039 4.386 4.340 0.012 0.000 0.202 92 Q C 2.374 178.377 176.000 0.006 0.000 0.977 92 Q CA 1.511 57.318 55.803 0.007 0.000 0.850 92 Q CB -0.413 28.334 28.738 0.015 0.000 0.901 92 Q HN 0.850 nan 8.270 nan 0.000 0.429 93 I N -3.711 116.839 120.570 -0.034 0.000 3.812 93 I HA 0.314 4.491 4.170 0.012 0.000 0.320 93 I C 0.741 176.788 176.117 -0.117 0.000 1.276 93 I CA 0.575 61.816 61.300 -0.098 0.000 1.164 93 I CB -0.203 37.640 38.000 -0.260 0.000 1.009 93 I HN 0.168 nan 8.210 nan 0.000 0.431 94 G N 1.826 110.593 108.800 -0.054 0.000 2.198 94 G HA2 -0.208 3.760 3.960 0.012 0.000 0.257 94 G HA3 -0.208 3.760 3.960 0.012 0.000 0.257 94 G C 0.309 175.177 174.900 -0.054 0.000 1.042 94 G CA 0.101 45.178 45.100 -0.037 0.000 0.791 94 G HN 0.951 nan 8.290 nan 0.000 0.502 95 A N -0.150 122.630 122.820 -0.067 0.000 2.340 95 A HA 0.896 5.223 4.320 0.012 0.000 0.268 95 A C 0.763 178.328 177.584 -0.032 0.000 1.100 95 A CA 0.924 52.926 52.037 -0.058 0.000 0.803 95 A CB 0.704 19.664 19.000 -0.067 0.000 1.043 95 A HN 1.857 nan 8.150 nan 0.000 0.488 96 T N -0.640 113.899 114.554 -0.024 0.000 2.906 96 T HA 0.570 4.928 4.350 0.012 0.000 0.295 96 T C -0.853 173.847 174.700 0.002 0.000 1.061 96 T CA -0.668 61.425 62.100 -0.012 0.000 1.000 96 T CB 1.133 69.992 68.868 -0.015 0.000 1.103 96 T HN 0.695 nan 8.240 nan 0.000 0.486 97 L N 2.240 123.475 121.223 0.020 0.000 2.264 97 L HA 0.532 4.880 4.340 0.012 0.000 0.289 97 L C -0.576 176.342 176.870 0.080 0.000 1.044 97 L CA -0.314 54.562 54.840 0.061 0.000 0.807 97 L CB 0.421 42.535 42.059 0.090 0.000 1.192 97 L HN 0.786 nan 8.230 nan 0.000 0.425 98 N N 5.607 124.366 118.700 0.099 0.000 2.314 98 N HA 0.726 5.474 4.740 0.012 0.000 0.294 98 N C -1.387 174.240 175.510 0.195 0.000 1.029 98 N CA -0.474 52.611 53.050 0.059 0.000 0.845 98 N CB 1.699 40.197 38.487 0.018 0.000 1.321 98 N HN 0.494 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.929 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.534 4.527 0.012 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574