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 1fri_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVNCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 0.000 177.685 177.584 0.169 0.000 1.274 1 A CA 0.000 52.130 52.037 0.156 0.000 0.836 1 A CB 0.000 19.053 19.000 0.088 0.000 0.831 2 F N 0.676 120.639 119.950 0.022 0.000 2.399 2 F HA 0.668 5.189 4.527 -0.010 0.000 0.328 2 F C 0.422 176.253 175.800 0.051 0.000 1.084 2 F CA -0.433 57.595 58.000 0.047 0.000 1.053 2 F CB 2.105 41.128 39.000 0.038 0.000 1.209 2 F HN 0.371 nan 8.300 nan 0.000 0.502 3 V N 3.128 123.171 119.914 0.214 0.000 2.588 3 V HA 0.417 4.532 4.120 -0.009 0.000 0.304 3 V C -0.758 175.481 176.094 0.240 0.000 1.042 3 V CA -0.990 61.425 62.300 0.192 0.000 0.877 3 V CB 1.915 33.836 31.823 0.165 0.000 0.996 3 V HN 0.441 nan 8.190 nan 0.000 0.425 4 V N 4.377 124.420 119.914 0.215 0.000 2.432 4 V HA 0.492 4.607 4.120 -0.009 0.000 0.275 4 V C 0.775 177.007 176.094 0.229 0.000 1.043 4 V CA 0.014 62.439 62.300 0.209 0.000 0.925 4 V CB 1.310 33.181 31.823 0.081 0.000 0.985 4 V HN 1.106 nan 8.190 nan 0.000 0.466 5 T N 0.042 114.646 114.554 0.084 0.000 2.855 5 T HA 0.272 4.617 4.350 -0.009 0.000 0.275 5 T C 0.955 175.337 174.700 -0.530 0.000 1.022 5 T CA 0.118 61.921 62.100 -0.496 0.000 0.977 5 T CB 0.762 69.471 68.868 -0.265 0.000 1.559 5 T HN 0.520 nan 8.240 nan 0.000 0.600 6 D N 0.127 120.028 120.400 -0.832 0.000 2.149 6 D HA -0.160 4.475 4.640 -0.009 0.000 0.198 6 D C 1.854 178.146 176.300 -0.014 0.000 0.990 6 D CA 1.183 54.974 54.000 -0.347 0.000 0.839 6 D CB -0.255 40.481 40.800 -0.108 0.000 0.948 6 D HN 0.527 nan 8.370 nan 0.000 0.460 7 N N -0.791 117.943 118.700 0.058 0.000 2.494 7 N HA -0.087 4.647 4.740 -0.009 0.000 0.182 7 N C 1.398 177.012 175.510 0.173 0.000 1.076 7 N CA 0.360 53.489 53.050 0.131 0.000 0.908 7 N CB -0.396 38.175 38.487 0.141 0.000 0.967 7 N HN 0.325 nan 8.380 nan 0.000 0.449 8 C N -0.017 119.416 119.300 0.222 0.000 2.435 8 C HA 0.180 4.634 4.460 -0.009 0.000 0.279 8 C C 1.018 176.169 174.990 0.268 0.000 1.321 8 C CA -0.366 58.819 59.018 0.278 0.000 1.752 8 C CB -1.086 26.879 27.740 0.375 0.000 1.959 8 C HN 0.317 nan 8.230 nan 0.000 0.500 9 I N 2.437 123.152 120.570 0.242 0.000 2.752 9 I HA 0.026 4.191 4.170 -0.009 0.000 0.289 9 I C 1.079 177.171 176.117 -0.041 0.000 1.197 9 I CA 0.781 62.140 61.300 0.097 0.000 1.432 9 I CB 0.267 38.231 38.000 -0.059 0.000 1.359 9 I HN 0.432 nan 8.210 nan 0.000 0.571 10 K N 2.502 122.824 120.400 -0.130 0.000 3.407 10 K HA -0.229 4.086 4.320 -0.009 0.000 0.312 10 K C 0.534 177.021 176.600 -0.189 0.000 1.302 10 K CA 0.926 57.031 56.287 -0.303 0.000 0.931 10 K CB -1.818 30.203 32.500 -0.799 0.000 1.257 10 K HN 0.769 nan 8.250 nan 0.000 0.454 11 C N -0.018 119.201 119.300 -0.135 0.000 2.503 11 C HA 0.112 4.567 4.460 -0.009 0.000 0.344 11 C C 1.030 175.790 174.990 -0.383 0.000 1.610 11 C CA 0.117 58.949 59.018 -0.309 0.000 2.351 11 C CB 0.113 27.735 27.740 -0.196 0.000 2.044 11 C HN 0.563 nan 8.230 nan 0.000 0.680 12 K N 0.545 120.854 120.400 -0.152 0.000 3.730 12 K HA -0.244 4.071 4.320 -0.009 0.000 0.276 12 K C -0.087 176.442 176.600 -0.119 0.000 0.904 12 K CA 0.135 56.373 56.287 -0.081 0.000 0.741 12 K CB -1.071 31.393 32.500 -0.061 0.000 1.542 12 K HN 0.702 nan 8.250 nan 0.000 0.446 13 Y N 0.180 120.468 120.300 -0.019 0.000 2.352 13 Y HA -0.206 4.339 4.550 -0.009 0.000 0.292 13 Y C 2.187 178.043 175.900 -0.074 0.000 1.136 13 Y CA 1.730 59.807 58.100 -0.038 0.000 1.227 13 Y CB -0.047 38.393 38.460 -0.033 0.000 0.991 13 Y HN 0.752 nan 8.280 nan 0.000 0.545 14 T N -4.045 110.536 114.554 0.044 0.000 7.366 14 T HA -0.352 3.992 4.350 -0.009 0.000 0.298 14 T C 0.867 175.490 174.700 -0.129 0.000 2.046 14 T CA 1.008 63.054 62.100 -0.090 0.000 3.126 14 T CB -1.954 66.859 68.868 -0.091 0.000 2.130 14 T HN 0.441 nan 8.240 nan 0.000 1.215 15 D N 1.012 121.364 120.400 -0.079 0.000 2.190 15 D HA -0.145 4.490 4.640 -0.009 0.000 0.200 15 D C 2.582 178.775 176.300 -0.177 0.000 0.992 15 D CA 1.891 55.824 54.000 -0.110 0.000 0.854 15 D CB -0.659 40.082 40.800 -0.099 0.000 0.936 15 D HN 1.012 nan 8.370 nan 0.000 0.462 16 C N 0.431 119.572 119.300 -0.266 0.000 2.422 16 C HA -0.056 4.399 4.460 -0.009 0.000 0.279 16 C C 2.828 177.491 174.990 -0.544 0.000 1.305 16 C CA 0.649 59.430 59.018 -0.395 0.000 1.757 16 C CB -1.528 25.880 27.740 -0.554 0.000 1.962 16 C HN 0.258 nan 8.230 nan 0.000 0.499 17 V N -0.434 119.133 119.914 -0.578 0.000 2.970 17 V HA -0.024 4.090 4.120 -0.009 0.000 0.260 17 V C 2.323 178.319 176.094 -0.163 0.000 1.100 17 V CA 2.122 64.177 62.300 -0.408 0.000 1.122 17 V CB -1.004 30.642 31.823 -0.295 0.000 0.721 17 V HN 0.519 nan 8.190 nan 0.000 0.483 18 E N 0.463 120.578 120.200 -0.142 0.000 2.110 18 E HA -0.101 4.244 4.350 -0.009 0.000 0.193 18 E C 2.006 178.574 176.600 -0.053 0.000 0.988 18 E CA 1.520 57.871 56.400 -0.081 0.000 0.804 18 E CB -0.102 29.554 29.700 -0.074 0.000 0.745 18 E HN 0.486 nan 8.360 nan 0.000 0.458 19 V N -0.338 119.543 119.914 -0.055 0.000 3.541 19 V HA 0.045 4.160 4.120 -0.009 0.000 0.267 19 V C 0.361 176.455 176.094 -0.001 0.000 1.213 19 V CA 0.045 62.325 62.300 -0.032 0.000 1.149 19 V CB 0.051 31.846 31.823 -0.047 0.000 0.822 19 V HN 0.329 nan 8.190 nan 0.000 0.462 20 C N 3.890 123.216 119.300 0.045 0.000 2.624 20 C HA 0.308 4.763 4.460 -0.009 0.000 0.397 20 C C 0.149 175.164 174.990 0.043 0.000 1.331 20 C CA -0.986 58.089 59.018 0.095 0.000 1.716 20 C CB 0.496 28.389 27.740 0.255 0.000 2.452 20 C HN 0.518 nan 8.230 nan 0.000 0.586 21 P HA -0.067 nan 4.420 nan 0.000 0.222 21 P C 0.885 178.190 177.300 0.008 0.000 1.153 21 P CA 1.568 64.670 63.100 0.004 0.000 0.798 21 P CB -0.094 31.602 31.700 -0.006 0.000 0.796 22 V N -5.152 114.769 119.914 0.012 0.000 3.578 22 V HA 0.326 4.440 4.120 -0.009 0.000 0.290 22 V C 0.063 176.164 176.094 0.011 0.000 1.376 22 V CA -0.431 61.873 62.300 0.006 0.000 1.083 22 V CB -1.412 30.410 31.823 -0.002 0.000 0.911 22 V HN -0.043 nan 8.190 nan 0.000 0.433 23 N N 1.202 119.921 118.700 0.032 0.000 2.696 23 N HA -0.186 4.549 4.740 -0.009 0.000 0.256 23 N C 0.449 175.953 175.510 -0.010 0.000 1.031 23 N CA 1.283 54.353 53.050 0.032 0.000 0.730 23 N CB -1.624 36.858 38.487 -0.009 0.000 0.894 23 N HN 1.012 nan 8.380 nan 0.000 0.544 24 C N -1.966 117.337 119.300 0.004 0.000 2.395 24 C HA 0.541 4.996 4.460 -0.009 0.000 0.315 24 C C 0.501 175.453 174.990 -0.063 0.000 1.399 24 C CA -1.240 57.790 59.018 0.021 0.000 1.788 24 C CB -1.746 26.020 27.740 0.044 0.000 2.564 24 C HN 0.223 nan 8.230 nan 0.000 0.552 25 F N 1.099 121.011 119.950 -0.063 0.000 2.399 25 F HA 0.645 5.168 4.527 -0.008 0.000 0.334 25 F C 0.105 175.760 175.800 -0.240 0.000 1.097 25 F CA -0.215 57.775 58.000 -0.016 0.000 1.076 25 F CB 0.892 39.865 39.000 -0.044 0.000 1.162 25 F HN 0.188 nan 8.300 nan 0.000 0.495 26 Y N 0.499 120.955 120.300 0.259 0.000 2.512 26 Y HA 0.346 4.895 4.550 -0.002 0.000 0.348 26 Y C -0.446 175.608 175.900 0.255 0.000 0.990 26 Y CA -1.209 57.041 58.100 0.251 0.000 1.033 26 Y CB 1.876 40.510 38.460 0.289 0.000 1.259 26 Y HN 0.465 nan 8.280 nan 0.000 0.461 27 E N 1.287 121.611 120.200 0.208 0.000 2.151 27 E HA 0.611 4.956 4.350 -0.009 0.000 0.275 27 E C -0.517 175.710 176.600 -0.622 0.000 0.936 27 E CA -0.503 55.831 56.400 -0.109 0.000 0.777 27 E CB 1.169 30.801 29.700 -0.114 0.000 1.108 27 E HN 0.907 nan 8.360 nan 0.000 0.401 28 G N 3.522 111.652 108.800 -1.117 0.000 2.597 28 G HA2 0.324 4.279 3.960 -0.009 0.000 0.317 28 G HA3 0.324 4.279 3.960 -0.009 0.000 0.317 28 G C -2.057 172.451 174.900 -0.654 0.000 1.230 28 G CA -1.422 42.650 45.100 -1.714 0.000 0.996 28 G HN 0.367 nan 8.290 nan 0.000 0.490 29 P HA -0.104 nan 4.420 nan 0.000 0.216 29 P C 0.784 178.005 177.300 -0.132 0.000 1.153 29 P CA 1.684 64.672 63.100 -0.188 0.000 0.858 29 P CB 0.245 31.886 31.700 -0.099 0.000 0.789 30 N N -3.549 115.110 118.700 -0.070 0.000 2.390 30 N HA 0.143 4.878 4.740 -0.009 0.000 0.259 30 N C -0.752 174.860 175.510 0.171 0.000 1.395 30 N CA -0.479 52.570 53.050 -0.002 0.000 0.852 30 N CB -0.349 38.112 38.487 -0.044 0.000 1.371 30 N HN 0.015 nan 8.380 nan 0.000 0.491 31 F N -0.048 119.871 119.950 -0.053 0.000 2.719 31 F HA 0.642 5.163 4.527 -0.011 0.000 0.309 31 F C -2.177 173.686 175.800 0.105 0.000 1.138 31 F CA -1.219 56.837 58.000 0.093 0.000 0.943 31 F CB 0.933 40.095 39.000 0.269 0.000 1.304 31 F HN -0.124 nan 8.300 nan 0.000 0.445 32 L N 3.822 124.882 121.223 -0.272 0.000 2.333 32 L HA 0.858 5.192 4.340 -0.009 0.000 0.269 32 L C -0.734 175.959 176.870 -0.295 0.000 1.010 32 L CA -0.838 53.925 54.840 -0.129 0.000 0.818 32 L CB 2.024 44.098 42.059 0.025 0.000 1.306 32 L HN 0.559 nan 8.230 nan 0.000 0.430 33 V N -0.140 119.842 119.914 0.113 0.000 3.046 33 V HA 0.655 4.770 4.120 -0.009 0.000 0.316 33 V C -0.345 175.818 176.094 0.115 0.000 1.104 33 V CA -0.854 61.480 62.300 0.058 0.000 1.006 33 V CB 1.984 33.862 31.823 0.093 0.000 1.058 33 V HN 0.534 nan 8.190 nan 0.000 0.440 34 I N 2.366 122.924 120.570 -0.021 0.000 2.359 34 I HA 0.366 4.531 4.170 -0.009 0.000 0.294 34 I C -0.179 175.949 176.117 0.019 0.000 0.987 34 I CA -0.529 60.666 61.300 -0.175 0.000 1.225 34 I CB 1.082 38.935 38.000 -0.245 0.000 1.366 34 I HN 0.769 nan 8.210 nan 0.000 0.466 35 H N 9.130 128.211 119.070 0.018 0.000 2.819 35 H HA 0.190 4.739 4.556 -0.011 0.000 0.303 35 H C -1.865 173.448 175.328 -0.025 0.000 1.058 35 H CA -2.183 53.848 56.048 -0.029 0.000 1.471 35 H CB 1.501 31.245 29.762 -0.030 0.000 1.480 35 H HN 0.367 nan 8.280 nan 0.000 0.517 36 P HA -0.085 nan 4.420 nan 0.000 0.222 36 P C 0.503 177.901 177.300 0.163 0.000 1.153 36 P CA 0.694 63.868 63.100 0.122 0.000 0.798 36 P CB 0.750 32.466 31.700 0.026 0.000 0.796 37 D N 0.615 121.185 120.400 0.283 0.000 2.194 37 D HA -0.090 4.545 4.640 -0.009 0.000 0.204 37 D C 1.833 178.155 176.300 0.036 0.000 0.964 37 D CA 1.025 55.101 54.000 0.127 0.000 0.846 37 D CB -0.274 40.593 40.800 0.111 0.000 0.962 37 D HN 0.378 nan 8.370 nan 0.000 0.490 38 E N -0.105 120.095 120.200 0.000 0.000 2.299 38 E HA 0.009 4.354 4.350 -0.009 0.000 0.193 38 E C 0.784 177.388 176.600 0.007 0.000 0.998 38 E CA -0.138 56.237 56.400 -0.041 0.000 0.851 38 E CB 0.278 29.919 29.700 -0.099 0.000 0.795 38 E HN 0.087 nan 8.360 nan 0.000 0.492 39 C N 1.736 121.058 119.300 0.037 0.000 2.653 39 C HA 0.110 4.565 4.460 -0.009 0.000 0.421 39 C C 1.672 176.686 174.990 0.040 0.000 1.334 39 C CA -0.451 58.582 59.018 0.026 0.000 1.885 39 C CB -0.573 27.199 27.740 0.054 0.000 2.645 39 C HN 0.493 nan 8.230 nan 0.000 0.601 40 I N 1.361 121.944 120.570 0.022 0.000 3.928 40 I HA 0.283 4.448 4.170 -0.009 0.000 0.335 40 I C 0.406 176.552 176.117 0.048 0.000 1.325 40 I CA 0.195 61.512 61.300 0.029 0.000 1.107 40 I CB -0.450 37.555 38.000 0.008 0.000 1.014 40 I HN 0.627 nan 8.210 nan 0.000 0.400 41 D N 1.658 122.105 120.400 0.078 0.000 2.870 41 D HA -0.207 4.427 4.640 -0.009 0.000 0.228 41 D C 1.445 177.752 176.300 0.012 0.000 1.147 41 D CA 1.135 55.230 54.000 0.158 0.000 0.757 41 D CB -1.331 39.623 40.800 0.256 0.000 1.091 41 D HN 0.820 nan 8.370 nan 0.000 0.429 42 C N -1.259 117.977 119.300 -0.108 0.000 2.472 42 C HA 0.471 4.926 4.460 -0.009 0.000 0.278 42 C C 2.075 176.941 174.990 -0.206 0.000 1.447 42 C CA 0.771 59.722 59.018 -0.112 0.000 1.773 42 C CB -0.580 27.104 27.740 -0.093 0.000 1.793 42 C HN 0.917 nan 8.230 nan 0.000 0.544 43 A N -0.119 122.384 122.820 -0.529 0.000 2.829 43 A HA -0.219 4.095 4.320 -0.009 0.000 0.267 43 A C 1.078 178.437 177.584 -0.375 0.000 1.370 43 A CA 1.355 52.941 52.037 -0.752 0.000 0.900 43 A CB -2.059 16.820 19.000 -0.202 0.000 1.044 43 A HN 0.645 nan 8.150 nan 0.000 0.691 44 L N -0.546 120.522 121.223 -0.258 0.000 2.217 44 L HA -0.121 4.214 4.340 -0.009 0.000 0.211 44 L C 2.743 179.545 176.870 -0.113 0.000 1.107 44 L CA 2.195 56.954 54.840 -0.136 0.000 0.783 44 L CB -1.100 40.904 42.059 -0.092 0.000 0.919 44 L HN 1.030 nan 8.230 nan 0.000 0.442 45 C N -1.474 117.753 119.300 -0.123 0.000 2.464 45 C HA -0.011 4.443 4.460 -0.009 0.000 0.278 45 C C 2.405 177.380 174.990 -0.025 0.000 1.375 45 C CA 0.323 59.323 59.018 -0.029 0.000 1.761 45 C CB -1.227 26.598 27.740 0.142 0.000 1.944 45 C HN 0.675 nan 8.230 nan 0.000 0.509 46 E N 2.530 122.704 120.200 -0.044 0.000 2.285 46 E HA 0.007 4.352 4.350 -0.009 0.000 0.194 46 E C -0.716 175.865 176.600 -0.032 0.000 0.997 46 E CA 0.817 57.222 56.400 0.007 0.000 0.845 46 E CB -1.357 28.413 29.700 0.117 0.000 0.782 46 E HN 0.444 nan 8.360 nan 0.000 0.491 47 P HA -0.075 nan 4.420 nan 0.000 0.223 47 P C 0.787 178.050 177.300 -0.062 0.000 1.151 47 P CA 0.912 63.983 63.100 -0.047 0.000 0.787 47 P CB 0.195 31.871 31.700 -0.039 0.000 0.788 48 E N -1.194 118.966 120.200 -0.066 0.000 2.371 48 E HA -0.035 4.310 4.350 -0.009 0.000 0.194 48 E C 0.525 177.064 176.600 -0.101 0.000 1.012 48 E CA 0.142 56.492 56.400 -0.084 0.000 0.860 48 E CB -0.899 28.748 29.700 -0.088 0.000 0.811 48 E HN 0.159 nan 8.360 nan 0.000 0.502 49 C N 3.345 122.596 119.300 -0.083 0.000 2.663 49 C HA 0.107 4.561 4.460 -0.009 0.000 0.398 49 C C -1.148 173.761 174.990 -0.136 0.000 1.356 49 C CA -1.485 57.485 59.018 -0.081 0.000 1.629 49 C CB -0.004 27.723 27.740 -0.023 0.000 2.402 49 C HN 0.093 nan 8.230 nan 0.000 0.598 50 P HA -0.019 nan 4.420 nan 0.000 0.221 50 P C 1.046 178.226 177.300 -0.199 0.000 1.150 50 P CA 1.373 64.243 63.100 -0.384 0.000 0.800 50 P CB 0.100 31.271 31.700 -0.881 0.000 0.787 51 A N -1.037 121.765 122.820 -0.029 0.000 2.251 51 A HA -0.022 4.293 4.320 -0.009 0.000 0.209 51 A C 0.714 178.339 177.584 0.068 0.000 1.187 51 A CA 0.219 52.333 52.037 0.127 0.000 0.823 51 A CB -0.758 18.419 19.000 0.295 0.000 0.846 51 A HN -0.012 nan 8.150 nan 0.000 0.486 52 Q N -1.988 117.810 119.800 -0.003 0.000 2.416 52 Q HA -0.281 4.053 4.340 -0.009 0.000 0.319 52 Q C 0.942 176.904 176.000 -0.063 0.000 1.318 52 Q CA 0.815 56.584 55.803 -0.055 0.000 0.915 52 Q CB -2.112 26.599 28.738 -0.045 0.000 1.184 52 Q HN 0.850 nan 8.270 nan 0.000 0.444 53 A N -0.768 122.053 122.820 0.001 0.000 2.220 53 A HA 0.237 4.552 4.320 -0.009 0.000 0.211 53 A C 0.910 178.530 177.584 0.060 0.000 1.176 53 A CA -0.015 52.074 52.037 0.088 0.000 0.834 53 A CB 0.553 19.643 19.000 0.149 0.000 0.868 53 A HN 0.374 nan 8.150 nan 0.000 0.488 54 I N 0.077 120.605 120.570 -0.070 0.000 2.385 54 I HA 0.442 4.607 4.170 -0.009 0.000 0.294 54 I C -0.994 174.948 176.117 -0.291 0.000 0.988 54 I CA -0.315 61.001 61.300 0.026 0.000 1.265 54 I CB 1.178 39.275 38.000 0.161 0.000 1.388 54 I HN 0.096 nan 8.210 nan 0.000 0.480 55 F N 2.914 122.938 119.950 0.123 0.000 2.588 55 F HA 0.302 4.823 4.527 -0.010 0.000 0.310 55 F C 0.507 176.120 175.800 -0.312 0.000 1.082 55 F CA -0.704 57.282 58.000 -0.023 0.000 0.929 55 F CB 1.982 40.952 39.000 -0.050 0.000 1.254 55 F HN 0.273 nan 8.300 nan 0.000 0.455 56 S N 1.261 116.634 115.700 -0.546 0.000 2.560 56 S HA -0.013 4.452 4.470 -0.009 0.000 0.284 56 S C 1.359 175.747 174.600 -0.353 0.000 1.327 56 S CA -0.131 57.436 58.200 -1.056 0.000 1.055 56 S CB 0.636 63.354 63.200 -0.802 0.000 0.868 56 S HN 0.868 nan 8.310 nan 0.000 0.506 57 E N 2.430 122.463 120.200 -0.279 0.000 2.114 57 E HA -0.266 4.079 4.350 -0.009 0.000 0.199 57 E C 0.960 177.513 176.600 -0.077 0.000 1.008 57 E CA 2.140 58.479 56.400 -0.102 0.000 0.810 57 E CB -0.216 29.441 29.700 -0.072 0.000 0.739 57 E HN 0.940 nan 8.360 nan 0.000 0.456 58 D N -0.829 119.515 120.400 -0.092 0.000 2.363 58 D HA -0.091 4.544 4.640 -0.009 0.000 0.226 58 D C 0.917 177.189 176.300 -0.045 0.000 1.020 58 D CA 0.582 54.548 54.000 -0.057 0.000 0.892 58 D CB 0.080 40.852 40.800 -0.047 0.000 0.900 58 D HN 0.279 nan 8.370 nan 0.000 0.531 59 E N -0.008 120.167 120.200 -0.041 0.000 2.583 59 E HA 0.131 4.476 4.350 -0.009 0.000 0.213 59 E C -0.296 176.259 176.600 -0.074 0.000 0.989 59 E CA -0.245 56.159 56.400 0.007 0.000 0.991 59 E CB 1.259 31.019 29.700 0.099 0.000 1.040 59 E HN 0.085 nan 8.360 nan 0.000 0.481 60 V N 3.921 123.744 119.914 -0.152 0.000 2.540 60 V HA -0.002 4.113 4.120 -0.009 0.000 0.297 60 V C -2.025 173.865 176.094 -0.340 0.000 1.024 60 V CA -0.917 61.163 62.300 -0.367 0.000 1.105 60 V CB 0.037 31.768 31.823 -0.152 0.000 0.938 60 V HN 0.044 nan 8.190 nan 0.000 0.482 61 P HA -0.008 nan 4.420 nan 0.000 0.267 61 P C 0.965 178.181 177.300 -0.140 0.000 1.201 61 P CA -0.015 62.929 63.100 -0.260 0.000 0.775 61 P CB 0.531 32.071 31.700 -0.267 0.000 0.854 62 E N 2.480 122.631 120.200 -0.081 0.000 2.097 62 E HA -0.262 4.083 4.350 -0.009 0.000 0.196 62 E C 0.859 177.443 176.600 -0.026 0.000 1.000 62 E CA 1.808 58.181 56.400 -0.045 0.000 0.804 62 E CB -0.310 29.372 29.700 -0.032 0.000 0.740 62 E HN 0.528 nan 8.360 nan 0.000 0.454 63 D N -0.953 119.434 120.400 -0.021 0.000 2.352 63 D HA -0.111 4.524 4.640 -0.009 0.000 0.232 63 D C 1.301 177.629 176.300 0.046 0.000 1.055 63 D CA 0.255 54.260 54.000 0.009 0.000 0.891 63 D CB -0.242 40.566 40.800 0.013 0.000 0.897 63 D HN 0.254 nan 8.370 nan 0.000 0.529 64 M N -0.202 119.422 119.600 0.040 0.000 2.502 64 M HA 0.111 4.585 4.480 -0.009 0.000 0.351 64 M C 0.973 177.391 176.300 0.196 0.000 1.118 64 M CA -0.292 55.116 55.300 0.180 0.000 0.952 64 M CB 0.941 33.569 32.600 0.045 0.000 1.424 64 M HN -0.188 nan 8.290 nan 0.000 0.529 65 Q N 0.805 120.646 119.800 0.069 0.000 2.291 65 Q HA -0.172 4.163 4.340 -0.009 0.000 0.206 65 Q C 1.135 177.158 176.000 0.037 0.000 0.976 65 Q CA 1.424 57.251 55.803 0.039 0.000 0.875 65 Q CB -0.095 28.642 28.738 -0.002 0.000 0.927 65 Q HN 0.578 nan 8.270 nan 0.000 0.450 66 E N -0.082 120.120 120.200 0.003 0.000 2.153 66 E HA -0.140 4.205 4.350 -0.009 0.000 0.194 66 E C 1.473 177.999 176.600 -0.125 0.000 0.988 66 E CA 0.797 57.125 56.400 -0.120 0.000 0.811 66 E CB -0.591 28.929 29.700 -0.299 0.000 0.746 66 E HN 0.311 nan 8.360 nan 0.000 0.466 67 F N 0.402 120.361 119.950 0.016 0.000 2.365 67 F HA 0.023 4.545 4.527 -0.008 0.000 0.300 67 F C 1.839 177.675 175.800 0.060 0.000 1.090 67 F CA 0.556 58.598 58.000 0.069 0.000 1.408 67 F CB -0.194 38.877 39.000 0.119 0.000 1.060 67 F HN -0.018 nan 8.300 nan 0.000 0.534 68 I N -0.458 120.215 120.570 0.172 0.000 2.142 68 I HA -0.327 3.837 4.170 -0.009 0.000 0.240 68 I C 2.588 178.730 176.117 0.042 0.000 1.078 68 I CA 1.555 62.913 61.300 0.096 0.000 1.343 68 I CB -0.527 37.502 38.000 0.048 0.000 1.046 68 I HN 0.146 nan 8.210 nan 0.000 0.405 69 Q N 0.856 120.655 119.800 -0.002 0.000 2.167 69 Q HA -0.165 4.170 4.340 -0.009 0.000 0.202 69 Q C 2.412 178.376 176.000 -0.060 0.000 0.970 69 Q CA 1.051 56.829 55.803 -0.043 0.000 0.855 69 Q CB 0.131 28.834 28.738 -0.059 0.000 0.911 69 Q HN 0.527 nan 8.270 nan 0.000 0.438 70 L N 0.755 121.949 121.223 -0.049 0.000 2.012 70 L HA -0.243 4.092 4.340 -0.009 0.000 0.210 70 L C 2.048 178.909 176.870 -0.016 0.000 1.073 70 L CA 1.434 56.241 54.840 -0.054 0.000 0.748 70 L CB -0.531 41.502 42.059 -0.043 0.000 0.891 70 L HN 0.421 nan 8.230 nan 0.000 0.431 71 N N -0.404 118.339 118.700 0.071 0.000 2.104 71 N HA -0.196 4.539 4.740 -0.009 0.000 0.190 71 N C 1.772 177.216 175.510 -0.109 0.000 1.024 71 N CA 1.340 54.408 53.050 0.030 0.000 0.853 71 N CB -0.013 38.523 38.487 0.082 0.000 1.008 71 N HN 0.367 nan 8.380 nan 0.000 0.424 72 A N 1.950 124.696 122.820 -0.123 0.000 1.877 72 A HA -0.144 4.170 4.320 -0.009 0.000 0.216 72 A C 2.080 179.506 177.584 -0.264 0.000 1.186 72 A CA 1.201 53.111 52.037 -0.213 0.000 0.620 72 A CB -0.268 18.648 19.000 -0.141 0.000 0.822 72 A HN 0.216 nan 8.150 nan 0.000 0.443 73 E N 0.065 120.141 120.200 -0.208 0.000 2.047 73 E HA -0.104 4.240 4.350 -0.009 0.000 0.191 73 E C 2.018 178.440 176.600 -0.297 0.000 0.987 73 E CA 1.009 57.275 56.400 -0.222 0.000 0.799 73 E CB -0.402 29.186 29.700 -0.187 0.000 0.752 73 E HN 0.659 nan 8.360 nan 0.000 0.449 74 L N 0.538 121.539 121.223 -0.369 0.000 2.291 74 L HA -0.003 4.332 4.340 -0.009 0.000 0.214 74 L C 2.420 179.024 176.870 -0.443 0.000 1.120 74 L CA 0.549 55.016 54.840 -0.623 0.000 0.799 74 L CB -0.355 41.082 42.059 -1.035 0.000 0.925 74 L HN 0.034 nan 8.230 nan 0.000 0.446 75 A N -0.367 122.254 122.820 -0.332 0.000 2.067 75 A HA -0.123 4.192 4.320 -0.009 0.000 0.219 75 A C 2.103 179.416 177.584 -0.452 0.000 1.158 75 A CA 1.019 52.827 52.037 -0.383 0.000 0.661 75 A CB -0.161 18.494 19.000 -0.575 0.000 0.801 75 A HN 0.299 nan 8.150 nan 0.000 0.452 76 E N -0.226 119.769 120.200 -0.341 0.000 2.358 76 E HA -0.068 4.277 4.350 -0.009 0.000 0.195 76 E C 1.856 178.390 176.600 -0.111 0.000 1.010 76 E CA 1.491 57.767 56.400 -0.207 0.000 0.856 76 E CB -0.016 29.582 29.700 -0.170 0.000 0.795 76 E HN 0.673 nan 8.360 nan 0.000 0.504 77 V N -4.119 115.732 119.914 -0.105 0.000 3.570 77 V HA 0.227 4.342 4.120 -0.009 0.000 0.257 77 V C 0.659 176.891 176.094 0.229 0.000 1.272 77 V CA -0.438 61.870 62.300 0.013 0.000 1.079 77 V CB -0.086 31.700 31.823 -0.062 0.000 0.829 77 V HN -0.047 nan 8.190 nan 0.000 0.454 78 W N 2.542 123.886 121.300 0.073 0.000 2.303 78 W HA 0.601 5.259 4.660 -0.004 0.000 0.334 78 W C -2.363 174.307 176.519 0.253 0.000 1.197 78 W CA -2.739 54.693 57.345 0.146 0.000 1.262 78 W CB 0.108 29.667 29.460 0.166 0.000 1.153 78 W HN 0.060 nan 8.180 nan 0.000 0.596 79 P HA 0.002 nan 4.420 nan 0.000 0.278 79 P C -0.213 177.212 177.300 0.208 0.000 1.238 79 P CA -0.262 62.997 63.100 0.266 0.000 0.794 79 P CB 0.913 32.684 31.700 0.118 0.000 0.955 80 N N 2.102 120.843 118.700 0.067 0.000 2.458 80 N HA 0.083 4.818 4.740 -0.009 0.000 0.258 80 N C -0.447 174.953 175.510 -0.183 0.000 1.219 80 N CA -0.195 52.647 53.050 -0.346 0.000 0.902 80 N CB 0.286 38.595 38.487 -0.296 0.000 1.076 80 N HN 0.426 nan 8.380 nan 0.000 0.455 81 I N 2.879 123.338 120.570 -0.185 0.000 2.406 81 I HA 0.186 4.351 4.170 -0.009 0.000 0.290 81 I C 0.765 176.835 176.117 -0.079 0.000 0.999 81 I CA -0.350 60.895 61.300 -0.092 0.000 1.124 81 I CB 1.597 39.559 38.000 -0.064 0.000 1.289 81 I HN 0.682 nan 8.210 nan 0.000 0.441 82 T N 1.580 116.095 114.554 -0.065 0.000 3.003 82 T HA 0.369 4.714 4.350 -0.009 0.000 0.261 82 T C 0.255 174.925 174.700 -0.050 0.000 1.003 82 T CA -0.210 61.861 62.100 -0.049 0.000 0.917 82 T CB 0.065 68.908 68.868 -0.041 0.000 1.084 82 T HN 0.600 nan 8.240 nan 0.000 0.522 83 E N 1.584 121.751 120.200 -0.056 0.000 2.210 83 E HA 0.367 4.712 4.350 -0.009 0.000 0.266 83 E C -0.815 175.746 176.600 -0.065 0.000 0.883 83 E CA -0.858 55.510 56.400 -0.054 0.000 0.761 83 E CB 2.330 32.005 29.700 -0.042 0.000 1.156 83 E HN 0.181 nan 8.360 nan 0.000 0.412 84 K N 3.100 123.458 120.400 -0.069 0.000 2.542 84 K HA -0.062 4.252 4.320 -0.009 0.000 0.276 84 K C -0.027 176.543 176.600 -0.050 0.000 0.963 84 K CA 0.780 57.026 56.287 -0.068 0.000 0.975 84 K CB 0.518 32.983 32.500 -0.058 0.000 0.901 84 K HN 0.567 nan 8.250 nan 0.000 0.506 85 K N 1.700 122.074 120.400 -0.044 0.000 2.305 85 K HA 0.259 4.574 4.320 -0.009 0.000 0.268 85 K C -1.093 175.495 176.600 -0.021 0.000 1.034 85 K CA -0.910 55.357 56.287 -0.034 0.000 0.879 85 K CB 0.670 33.145 32.500 -0.043 0.000 1.506 85 K HN 0.407 nan 8.250 nan 0.000 0.425 86 D N 1.792 122.180 120.400 -0.019 0.000 2.362 86 D HA 0.255 4.889 4.640 -0.009 0.000 0.242 86 D C -2.118 174.174 176.300 -0.014 0.000 1.132 86 D CA -0.807 53.190 54.000 -0.006 0.000 0.907 86 D CB 0.997 41.791 40.800 -0.009 0.000 1.195 86 D HN 0.225 nan 8.370 nan 0.000 0.429 87 P HA 0.085 nan 4.420 nan 0.000 0.272 87 P C 0.025 177.269 177.300 -0.093 0.000 1.223 87 P CA -0.266 62.793 63.100 -0.068 0.000 0.784 87 P CB 0.647 32.327 31.700 -0.033 0.000 0.923 88 L N 4.113 125.251 121.223 -0.143 0.000 2.516 88 L HA -0.040 4.295 4.340 -0.009 0.000 0.288 88 L C -1.114 175.715 176.870 -0.068 0.000 1.246 88 L CA -0.859 53.919 54.840 -0.103 0.000 0.844 88 L CB -0.177 41.806 42.059 -0.125 0.000 1.106 88 L HN 0.388 nan 8.230 nan 0.000 0.509 89 P HA -0.105 nan 4.420 nan 0.000 0.217 89 P C 0.117 177.428 177.300 0.019 0.000 1.150 89 P CA 1.130 64.228 63.100 -0.003 0.000 0.832 89 P CB 0.222 31.924 31.700 0.004 0.000 0.787 90 D N -1.828 118.602 120.400 0.049 0.000 2.491 90 D HA 0.239 4.874 4.640 -0.009 0.000 0.228 90 D C 1.444 177.825 176.300 0.136 0.000 1.183 90 D CA -0.099 53.965 54.000 0.107 0.000 0.827 90 D CB -0.478 40.433 40.800 0.185 0.000 0.989 90 D HN -0.047 nan 8.370 nan 0.000 0.494 91 A N 0.774 123.605 122.820 0.018 0.000 1.978 91 A HA -0.218 4.097 4.320 -0.009 0.000 0.220 91 A C 1.858 179.467 177.584 0.041 0.000 1.170 91 A CA 1.424 53.422 52.037 -0.065 0.000 0.636 91 A CB -0.150 18.630 19.000 -0.367 0.000 0.810 91 A HN 0.245 nan 8.150 nan 0.000 0.448 92 E N 0.083 120.335 120.200 0.088 0.000 2.478 92 E HA -0.002 4.343 4.350 -0.009 0.000 0.194 92 E C 0.713 177.348 176.600 0.058 0.000 1.045 92 E CA 0.776 57.249 56.400 0.121 0.000 0.868 92 E CB -0.414 29.365 29.700 0.131 0.000 0.885 92 E HN 0.475 nan 8.360 nan 0.000 0.505 93 D N 0.466 120.871 120.400 0.008 0.000 2.144 93 D HA -0.127 4.508 4.640 -0.009 0.000 0.200 93 D C 0.787 176.967 176.300 -0.200 0.000 0.978 93 D CA 0.986 54.905 54.000 -0.134 0.000 0.833 93 D CB -0.278 40.384 40.800 -0.230 0.000 0.961 93 D HN 0.382 nan 8.370 nan 0.000 0.470 94 W N 1.178 122.464 121.300 -0.024 0.000 3.003 94 W HA 0.046 4.702 4.660 -0.007 0.000 0.257 94 W C 0.585 177.111 176.519 0.012 0.000 1.308 94 W CA -0.518 56.812 57.345 -0.026 0.000 1.529 94 W CB 0.215 29.636 29.460 -0.065 0.000 1.115 94 W HN -0.223 nan 8.180 nan 0.000 0.659 95 D N 0.382 120.906 120.400 0.208 0.000 2.349 95 D HA 0.185 4.820 4.640 -0.009 0.000 0.266 95 D C 1.229 177.615 176.300 0.144 0.000 1.293 95 D CA 1.712 55.829 54.000 0.196 0.000 0.926 95 D CB 0.448 41.385 40.800 0.229 0.000 1.090 95 D HN 0.325 nan 8.370 nan 0.000 0.502 96 G N 2.622 111.511 108.800 0.148 0.000 2.211 96 G HA2 -0.223 3.731 3.960 -0.009 0.000 0.201 96 G HA3 -0.223 3.731 3.960 -0.009 0.000 0.201 96 G C 0.365 175.328 174.900 0.105 0.000 0.997 96 G CA 0.008 45.174 45.100 0.110 0.000 0.652 96 G HN 0.550 nan 8.290 nan 0.000 0.500 97 V N 2.793 122.789 119.914 0.136 0.000 2.585 97 V HA 0.405 4.520 4.120 -0.009 0.000 0.296 97 V C 1.045 177.238 176.094 0.165 0.000 1.035 97 V CA 0.760 63.145 62.300 0.142 0.000 1.084 97 V CB 1.137 33.090 31.823 0.216 0.000 0.953 97 V HN 0.723 nan 8.190 nan 0.000 0.483 98 K N 3.596 124.075 120.400 0.133 0.000 2.090 98 K HA 0.676 4.991 4.320 -0.009 0.000 0.250 98 K C 0.728 177.421 176.600 0.156 0.000 1.004 98 K CA 0.130 56.494 56.287 0.129 0.000 0.919 98 K CB 1.096 33.651 32.500 0.093 0.000 1.045 98 K HN 1.009 nan 8.250 nan 0.000 0.471 99 G N 1.136 110.024 108.800 0.146 0.000 2.182 99 G HA2 -0.258 3.696 3.960 -0.009 0.000 0.248 99 G HA3 -0.258 3.696 3.960 -0.009 0.000 0.248 99 G C 0.267 175.270 174.900 0.172 0.000 1.042 99 G CA 0.446 45.630 45.100 0.139 0.000 0.775 99 G HN 0.689 nan 8.290 nan 0.000 0.501 100 K N -0.823 119.702 120.400 0.207 0.000 2.459 100 K HA 0.231 4.545 4.320 -0.009 0.000 0.193 100 K C 2.352 179.030 176.600 0.129 0.000 1.030 100 K CA 0.520 56.956 56.287 0.248 0.000 1.026 100 K CB 0.050 32.661 32.500 0.184 0.000 0.809 100 K HN 0.355 nan 8.250 nan 0.000 0.504 101 L N 2.365 123.647 121.223 0.099 0.000 2.187 101 L HA -0.235 4.099 4.340 -0.009 0.000 0.213 101 L C 2.250 179.068 176.870 -0.087 0.000 1.100 101 L CA 1.768 56.614 54.840 0.009 0.000 0.765 101 L CB -0.400 41.655 42.059 -0.005 0.000 0.904 101 L HN 0.242 nan 8.230 nan 0.000 0.437 102 Q N -2.524 117.197 119.800 -0.133 0.000 2.436 102 Q HA -0.175 4.159 4.340 -0.009 0.000 0.209 102 Q C 1.074 176.854 176.000 -0.367 0.000 0.965 102 Q CA 1.707 57.368 55.803 -0.236 0.000 0.910 102 Q CB -0.479 28.102 28.738 -0.262 0.000 0.980 102 Q HN 0.609 nan 8.270 nan 0.000 0.491 103 H N -0.186 118.838 119.070 -0.077 0.000 2.551 103 H HA 0.261 4.812 4.556 -0.009 0.000 0.271 103 H C -0.145 175.115 175.328 -0.113 0.000 0.984 103 H CA -0.556 55.419 56.048 -0.123 0.000 1.164 103 H CB 0.475 30.088 29.762 -0.249 0.000 1.437 103 H HN 0.141 nan 8.280 nan 0.000 0.550 104 L N 2.048 123.257 121.223 -0.024 0.000 2.490 104 L HA 0.036 4.371 4.340 -0.009 0.000 0.274 104 L C -0.170 176.732 176.870 0.052 0.000 1.201 104 L CA 0.404 55.238 54.840 -0.010 0.000 0.869 104 L CB 0.591 42.608 42.059 -0.070 0.000 1.123 104 L HN 0.204 nan 8.230 nan 0.000 0.484 105 E N 4.826 125.098 120.200 0.119 0.000 2.199 105 E HA 0.366 4.711 4.350 -0.009 0.000 0.269 105 E C -0.769 175.999 176.600 0.279 0.000 0.899 105 E CA -0.877 55.603 56.400 0.134 0.000 0.772 105 E CB 1.872 31.616 29.700 0.073 0.000 1.155 105 E HN 0.560 nan 8.360 nan 0.000 0.408 106 R N 0.000 120.655 120.500 0.259 0.000 2.786 106 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 106 R CA 0.000 56.342 56.100 0.404 0.000 0.921 106 R CB 0.000 30.433 30.300 0.221 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535