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 1fda_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN 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 0.000 177.641 177.584 0.095 0.000 1.274 1 A CA 0.000 52.113 52.037 0.126 0.000 0.836 1 A CB 0.000 19.043 19.000 0.071 0.000 0.831 2 F N 0.423 120.381 119.950 0.014 0.000 2.377 2 F HA 0.647 5.168 4.527 -0.009 0.000 0.328 2 F C 0.445 176.270 175.800 0.042 0.000 1.094 2 F CA -0.323 57.700 58.000 0.039 0.000 1.093 2 F CB 2.027 41.041 39.000 0.024 0.000 1.214 2 F HN 0.357 nan 8.300 nan 0.000 0.518 3 V N 3.041 123.058 119.914 0.171 0.000 2.588 3 V HA 0.379 4.494 4.120 -0.008 0.000 0.304 3 V C -0.751 175.485 176.094 0.236 0.000 1.042 3 V CA -1.001 61.403 62.300 0.174 0.000 0.877 3 V CB 1.846 33.759 31.823 0.150 0.000 0.996 3 V HN 0.434 nan 8.190 nan 0.000 0.425 4 V N 4.600 124.644 119.914 0.217 0.000 2.461 4 V HA 0.443 4.558 4.120 -0.008 0.000 0.275 4 V C 0.824 177.071 176.094 0.255 0.000 1.047 4 V CA 0.088 62.522 62.300 0.222 0.000 0.955 4 V CB 1.273 33.157 31.823 0.102 0.000 0.988 4 V HN 1.107 nan 8.190 nan 0.000 0.471 5 T N 0.057 114.675 114.554 0.108 0.000 2.864 5 T HA 0.268 4.613 4.350 -0.008 0.000 0.276 5 T C 1.001 175.395 174.700 -0.510 0.000 1.006 5 T CA 0.097 61.915 62.100 -0.470 0.000 0.970 5 T CB 0.809 69.509 68.868 -0.280 0.000 1.420 5 T HN 0.532 nan 8.240 nan 0.000 0.601 6 D N 0.217 120.061 120.400 -0.926 0.000 2.149 6 D HA -0.204 4.431 4.640 -0.008 0.000 0.194 6 D C 1.812 178.100 176.300 -0.020 0.000 1.001 6 D CA 1.450 55.243 54.000 -0.345 0.000 0.849 6 D CB -0.235 40.501 40.800 -0.107 0.000 0.939 6 D HN 0.541 nan 8.370 nan 0.000 0.449 7 N N -0.794 117.932 118.700 0.043 0.000 2.515 7 N HA -0.080 4.655 4.740 -0.008 0.000 0.185 7 N C 1.371 176.980 175.510 0.164 0.000 1.109 7 N CA 0.330 53.452 53.050 0.119 0.000 0.903 7 N CB -0.428 38.136 38.487 0.130 0.000 0.969 7 N HN 0.346 nan 8.380 nan 0.000 0.450 8 C N 0.050 119.481 119.300 0.219 0.000 2.440 8 C HA 0.155 4.610 4.460 -0.008 0.000 0.278 8 C C 1.028 176.177 174.990 0.264 0.000 1.295 8 C CA -0.347 58.841 59.018 0.284 0.000 1.738 8 C CB -1.100 26.880 27.740 0.401 0.000 1.987 8 C HN 0.320 nan 8.230 nan 0.000 0.492 9 I N 2.446 123.159 120.570 0.237 0.000 2.752 9 I HA 0.004 4.169 4.170 -0.008 0.000 0.289 9 I C 1.137 177.217 176.117 -0.062 0.000 1.197 9 I CA 0.789 62.136 61.300 0.079 0.000 1.432 9 I CB 0.256 38.223 38.000 -0.054 0.000 1.359 9 I HN 0.442 nan 8.210 nan 0.000 0.571 10 K N 2.166 122.474 120.400 -0.154 0.000 3.363 10 K HA -0.252 4.063 4.320 -0.008 0.000 0.313 10 K C 0.731 177.207 176.600 -0.207 0.000 1.259 10 K CA 1.046 57.140 56.287 -0.323 0.000 0.942 10 K CB -1.944 30.048 32.500 -0.847 0.000 1.229 10 K HN 0.758 nan 8.250 nan 0.000 0.440 11 C N 0.220 119.435 119.300 -0.140 0.000 2.654 11 C HA 0.098 4.553 4.460 -0.008 0.000 0.288 11 C C 1.168 175.937 174.990 -0.368 0.000 1.578 11 C CA 0.187 59.027 59.018 -0.297 0.000 1.941 11 C CB -0.054 27.586 27.740 -0.167 0.000 1.856 11 C HN 0.593 nan 8.230 nan 0.000 0.706 12 K N 0.287 120.601 120.400 -0.143 0.000 3.730 12 K HA -0.246 4.069 4.320 -0.008 0.000 0.276 12 K C -0.079 176.455 176.600 -0.110 0.000 0.904 12 K CA 0.138 56.381 56.287 -0.073 0.000 0.741 12 K CB -1.113 31.351 32.500 -0.060 0.000 1.542 12 K HN 0.695 nan 8.250 nan 0.000 0.446 13 Y N 0.213 120.496 120.300 -0.028 0.000 2.293 13 Y HA -0.184 4.361 4.550 -0.008 0.000 0.291 13 Y C 2.101 177.953 175.900 -0.080 0.000 1.137 13 Y CA 1.799 59.873 58.100 -0.044 0.000 1.202 13 Y CB 0.047 38.485 38.460 -0.037 0.000 0.990 13 Y HN 0.739 nan 8.280 nan 0.000 0.537 14 T N -3.517 111.060 114.554 0.039 0.000 5.221 14 T HA -0.310 4.035 4.350 -0.008 0.000 0.299 14 T C 0.718 175.339 174.700 -0.132 0.000 1.489 14 T CA 0.925 62.964 62.100 -0.102 0.000 2.593 14 T CB -1.972 66.832 68.868 -0.107 0.000 1.859 14 T HN 0.468 nan 8.240 nan 0.000 0.982 15 D N 0.715 121.066 120.400 -0.082 0.000 2.178 15 D HA -0.099 4.536 4.640 -0.008 0.000 0.201 15 D C 2.610 178.807 176.300 -0.173 0.000 0.980 15 D CA 1.709 55.644 54.000 -0.109 0.000 0.842 15 D CB -0.457 40.284 40.800 -0.097 0.000 0.948 15 D HN 0.991 nan 8.370 nan 0.000 0.472 16 C N 0.568 119.713 119.300 -0.258 0.000 2.411 16 C HA -0.084 4.372 4.460 -0.008 0.000 0.279 16 C C 2.847 177.555 174.990 -0.470 0.000 1.288 16 C CA 0.712 59.514 59.018 -0.360 0.000 1.764 16 C CB -1.575 25.853 27.740 -0.520 0.000 1.974 16 C HN 0.253 nan 8.230 nan 0.000 0.498 17 V N -0.779 118.804 119.914 -0.551 0.000 2.871 17 V HA -0.015 4.100 4.120 -0.008 0.000 0.256 17 V C 2.446 178.459 176.094 -0.135 0.000 1.082 17 V CA 1.940 64.020 62.300 -0.366 0.000 1.105 17 V CB -0.843 30.790 31.823 -0.317 0.000 0.713 17 V HN 0.451 nan 8.190 nan 0.000 0.473 18 E N 0.541 120.667 120.200 -0.124 0.000 2.204 18 E HA -0.060 4.285 4.350 -0.008 0.000 0.194 18 E C 2.109 178.681 176.600 -0.047 0.000 0.989 18 E CA 1.420 57.777 56.400 -0.072 0.000 0.824 18 E CB 0.058 29.717 29.700 -0.068 0.000 0.756 18 E HN 0.570 nan 8.360 nan 0.000 0.477 19 V N 0.192 120.079 119.914 -0.045 0.000 3.650 19 V HA 0.040 4.155 4.120 -0.008 0.000 0.271 19 V C 0.706 176.803 176.094 0.005 0.000 1.281 19 V CA -0.022 62.263 62.300 -0.026 0.000 1.120 19 V CB 0.185 31.984 31.823 -0.039 0.000 0.856 19 V HN 0.204 nan 8.190 nan 0.000 0.443 20 C N 4.036 123.367 119.300 0.050 0.000 2.624 20 C HA 0.271 4.726 4.460 -0.008 0.000 0.397 20 C C 0.214 175.229 174.990 0.041 0.000 1.331 20 C CA -0.908 58.166 59.018 0.095 0.000 1.716 20 C CB 0.501 28.386 27.740 0.241 0.000 2.452 20 C HN 0.509 nan 8.230 nan 0.000 0.586 21 P HA -0.069 nan 4.420 nan 0.000 0.222 21 P C 0.825 178.129 177.300 0.008 0.000 1.153 21 P CA 1.622 64.725 63.100 0.004 0.000 0.798 21 P CB -0.087 31.610 31.700 -0.006 0.000 0.796 22 V N -4.954 114.968 119.914 0.013 0.000 3.528 22 V HA 0.300 4.415 4.120 -0.008 0.000 0.294 22 V C -0.169 175.933 176.094 0.013 0.000 1.404 22 V CA -0.250 62.055 62.300 0.009 0.000 1.065 22 V CB -1.067 30.758 31.823 0.003 0.000 0.904 22 V HN -0.088 nan 8.190 nan 0.000 0.435 23 D N 1.396 121.816 120.400 0.032 0.000 2.737 23 D HA -0.188 4.447 4.640 -0.008 0.000 0.238 23 D C 0.696 176.991 176.300 -0.007 0.000 1.157 23 D CA 1.255 55.272 54.000 0.027 0.000 0.694 23 D CB -1.273 39.520 40.800 -0.012 0.000 1.021 23 D HN 0.940 nan 8.370 nan 0.000 0.420 24 C N -1.034 118.279 119.300 0.021 0.000 2.647 24 C HA 0.539 4.994 4.460 -0.008 0.000 0.296 24 C C 0.537 175.522 174.990 -0.010 0.000 1.403 24 C CA -1.038 58.005 59.018 0.041 0.000 1.781 24 C CB -1.347 26.416 27.740 0.038 0.000 2.464 24 C HN 0.148 nan 8.230 nan 0.000 0.559 25 F N 1.079 120.989 119.950 -0.067 0.000 2.422 25 F HA 0.640 5.163 4.527 -0.007 0.000 0.333 25 F C 0.034 175.676 175.800 -0.264 0.000 1.095 25 F CA -0.326 57.667 58.000 -0.012 0.000 1.038 25 F CB 0.919 39.896 39.000 -0.038 0.000 1.156 25 F HN 0.146 nan 8.300 nan 0.000 0.483 26 Y N 0.657 121.129 120.300 0.288 0.000 2.462 26 Y HA 0.326 4.875 4.550 -0.001 0.000 0.346 26 Y C -0.321 175.739 175.900 0.266 0.000 0.976 26 Y CA -1.179 57.083 58.100 0.270 0.000 1.044 26 Y CB 1.787 40.436 38.460 0.315 0.000 1.230 26 Y HN 0.472 nan 8.280 nan 0.000 0.455 27 E N 1.508 121.821 120.200 0.189 0.000 2.156 27 E HA 0.571 4.916 4.350 -0.008 0.000 0.279 27 E C -0.379 175.790 176.600 -0.718 0.000 0.965 27 E CA -0.455 55.865 56.400 -0.134 0.000 0.789 27 E CB 1.024 30.646 29.700 -0.129 0.000 1.098 27 E HN 0.914 nan 8.360 nan 0.000 0.397 28 G N 3.673 111.743 108.800 -1.217 0.000 2.552 28 G HA2 0.308 4.263 3.960 -0.008 0.000 0.324 28 G HA3 0.308 4.263 3.960 -0.008 0.000 0.324 28 G C -2.014 172.484 174.900 -0.670 0.000 1.217 28 G CA -1.369 42.650 45.100 -1.801 0.000 0.989 28 G HN 0.377 nan 8.290 nan 0.000 0.490 29 P HA -0.108 nan 4.420 nan 0.000 0.216 29 P C 0.786 178.010 177.300 -0.126 0.000 1.153 29 P CA 1.695 64.679 63.100 -0.194 0.000 0.858 29 P CB 0.221 31.858 31.700 -0.106 0.000 0.789 30 N N -3.470 115.196 118.700 -0.057 0.000 2.390 30 N HA 0.166 4.901 4.740 -0.008 0.000 0.259 30 N C -0.722 174.880 175.510 0.154 0.000 1.395 30 N CA -0.494 52.552 53.050 -0.008 0.000 0.852 30 N CB -0.324 38.129 38.487 -0.056 0.000 1.371 30 N HN 0.055 nan 8.380 nan 0.000 0.491 31 F N -0.034 119.898 119.950 -0.029 0.000 2.703 31 F HA 0.623 5.144 4.527 -0.011 0.000 0.308 31 F C -2.239 173.647 175.800 0.143 0.000 1.126 31 F CA -1.122 56.949 58.000 0.118 0.000 0.959 31 F CB 0.915 40.086 39.000 0.285 0.000 1.297 31 F HN -0.134 nan 8.300 nan 0.000 0.441 32 L N 4.184 125.270 121.223 -0.230 0.000 2.342 32 L HA 0.864 5.199 4.340 -0.008 0.000 0.271 32 L C -0.791 175.876 176.870 -0.339 0.000 1.008 32 L CA -0.868 53.899 54.840 -0.121 0.000 0.818 32 L CB 2.044 44.128 42.059 0.041 0.000 1.296 32 L HN 0.552 nan 8.230 nan 0.000 0.427 33 V N -0.105 119.861 119.914 0.087 0.000 3.001 33 V HA 0.658 4.773 4.120 -0.008 0.000 0.314 33 V C -0.367 175.795 176.094 0.114 0.000 1.099 33 V CA -0.845 61.474 62.300 0.032 0.000 0.989 33 V CB 1.991 33.854 31.823 0.068 0.000 1.040 33 V HN 0.530 nan 8.190 nan 0.000 0.434 34 I N 2.448 123.002 120.570 -0.027 0.000 2.359 34 I HA 0.366 4.531 4.170 -0.008 0.000 0.294 34 I C -0.114 176.011 176.117 0.012 0.000 0.987 34 I CA -0.559 60.642 61.300 -0.164 0.000 1.225 34 I CB 1.155 38.995 38.000 -0.267 0.000 1.366 34 I HN 0.766 nan 8.210 nan 0.000 0.466 35 H N 8.976 128.061 119.070 0.025 0.000 2.944 35 H HA 0.157 4.706 4.556 -0.011 0.000 0.278 35 H C -1.764 173.554 175.328 -0.017 0.000 1.083 35 H CA -2.034 54.005 56.048 -0.014 0.000 1.479 35 H CB 1.333 31.110 29.762 0.025 0.000 1.486 35 H HN 0.372 nan 8.280 nan 0.000 0.493 36 P HA -0.121 nan 4.420 nan 0.000 0.220 36 P C 0.491 177.878 177.300 0.145 0.000 1.148 36 P CA 0.884 64.038 63.100 0.090 0.000 0.803 36 P CB 0.680 32.384 31.700 0.007 0.000 0.782 37 D N 0.160 120.721 120.400 0.269 0.000 2.249 37 D HA -0.061 4.575 4.640 -0.008 0.000 0.205 37 D C 1.918 178.255 176.300 0.062 0.000 0.962 37 D CA 0.854 54.943 54.000 0.148 0.000 0.860 37 D CB -0.190 40.696 40.800 0.144 0.000 0.955 37 D HN 0.378 nan 8.370 nan 0.000 0.505 38 E N 0.063 120.291 120.200 0.047 0.000 2.122 38 E HA -0.004 4.341 4.350 -0.008 0.000 0.190 38 E C 0.858 177.473 176.600 0.026 0.000 0.977 38 E CA -0.058 56.336 56.400 -0.011 0.000 0.820 38 E CB 0.187 29.855 29.700 -0.053 0.000 0.770 38 E HN 0.078 nan 8.360 nan 0.000 0.462 39 C N 2.136 121.467 119.300 0.052 0.000 2.596 39 C HA 0.006 4.461 4.460 -0.008 0.000 0.414 39 C C 1.630 176.651 174.990 0.052 0.000 1.396 39 C CA -0.203 58.840 59.018 0.041 0.000 1.698 39 C CB -0.747 27.034 27.740 0.069 0.000 2.572 39 C HN 0.454 nan 8.230 nan 0.000 0.604 40 I N 1.640 122.230 120.570 0.035 0.000 3.941 40 I HA 0.301 4.466 4.170 -0.008 0.000 0.335 40 I C 0.445 176.596 176.117 0.057 0.000 1.402 40 I CA 0.059 61.382 61.300 0.038 0.000 1.112 40 I CB -0.469 37.540 38.000 0.015 0.000 1.043 40 I HN 0.600 nan 8.210 nan 0.000 0.395 41 D N 1.685 122.145 120.400 0.101 0.000 2.837 41 D HA -0.227 4.408 4.640 -0.008 0.000 0.230 41 D C 1.563 177.894 176.300 0.051 0.000 1.152 41 D CA 1.204 55.322 54.000 0.197 0.000 0.736 41 D CB -1.247 39.706 40.800 0.255 0.000 1.084 41 D HN 0.831 nan 8.370 nan 0.000 0.429 42 C N -1.212 118.035 119.300 -0.087 0.000 2.437 42 C HA 0.422 4.877 4.460 -0.008 0.000 0.283 42 C C 2.088 176.956 174.990 -0.204 0.000 1.424 42 C CA 1.000 59.954 59.018 -0.107 0.000 1.782 42 C CB -0.519 27.166 27.740 -0.091 0.000 1.833 42 C HN 0.985 nan 8.230 nan 0.000 0.532 43 A N -0.301 122.201 122.820 -0.530 0.000 2.945 43 A HA -0.216 4.099 4.320 -0.008 0.000 0.263 43 A C 1.103 178.445 177.584 -0.404 0.000 1.293 43 A CA 1.270 52.852 52.037 -0.758 0.000 0.944 43 A CB -2.133 16.744 19.000 -0.205 0.000 1.093 43 A HN 0.666 nan 8.150 nan 0.000 0.786 44 L N -0.276 120.780 121.223 -0.278 0.000 2.201 44 L HA -0.151 4.185 4.340 -0.008 0.000 0.212 44 L C 2.777 179.576 176.870 -0.119 0.000 1.105 44 L CA 2.432 57.183 54.840 -0.148 0.000 0.775 44 L CB -1.026 40.974 42.059 -0.099 0.000 0.913 44 L HN 1.060 nan 8.230 nan 0.000 0.440 45 C N -2.604 116.620 119.300 -0.128 0.000 2.467 45 C HA -0.040 4.415 4.460 -0.008 0.000 0.279 45 C C 2.499 177.474 174.990 -0.025 0.000 1.347 45 C CA 0.103 59.107 59.018 -0.024 0.000 1.748 45 C CB -0.988 26.845 27.740 0.155 0.000 1.977 45 C HN 0.619 nan 8.230 nan 0.000 0.501 46 E N 2.752 122.917 120.200 -0.058 0.000 2.070 46 E HA -0.201 4.144 4.350 -0.008 0.000 0.197 46 E C -0.556 176.023 176.600 -0.036 0.000 1.004 46 E CA 2.067 58.469 56.400 0.003 0.000 0.805 46 E CB -0.726 29.028 29.700 0.090 0.000 0.744 46 E HN 0.504 nan 8.360 nan 0.000 0.451 47 P HA -0.094 nan 4.420 nan 0.000 0.223 47 P C 0.628 177.889 177.300 -0.065 0.000 1.151 47 P CA 0.907 63.976 63.100 -0.051 0.000 0.787 47 P CB 0.094 31.768 31.700 -0.043 0.000 0.788 48 E N -0.894 119.266 120.200 -0.067 0.000 2.216 48 E HA -0.065 4.280 4.350 -0.008 0.000 0.192 48 E C 0.635 177.174 176.600 -0.102 0.000 0.988 48 E CA 0.222 56.573 56.400 -0.083 0.000 0.834 48 E CB -1.055 28.596 29.700 -0.083 0.000 0.772 48 E HN 0.171 nan 8.360 nan 0.000 0.479 49 C N 3.356 122.607 119.300 -0.082 0.000 2.663 49 C HA 0.079 4.535 4.460 -0.008 0.000 0.398 49 C C -1.115 173.789 174.990 -0.142 0.000 1.356 49 C CA -1.487 57.481 59.018 -0.082 0.000 1.629 49 C CB -0.007 27.716 27.740 -0.027 0.000 2.402 49 C HN 0.097 nan 8.230 nan 0.000 0.598 50 P HA -0.048 nan 4.420 nan 0.000 0.218 50 P C 1.081 178.250 177.300 -0.219 0.000 1.149 50 P CA 1.657 64.518 63.100 -0.399 0.000 0.817 50 P CB 0.085 31.230 31.700 -0.925 0.000 0.785 51 A N -1.101 121.687 122.820 -0.054 0.000 2.238 51 A HA -0.031 4.284 4.320 -0.008 0.000 0.208 51 A C 0.719 178.333 177.584 0.051 0.000 1.177 51 A CA 0.245 52.348 52.037 0.111 0.000 0.804 51 A CB -0.776 18.389 19.000 0.274 0.000 0.823 51 A HN -0.004 nan 8.150 nan 0.000 0.482 52 Q N -2.057 117.732 119.800 -0.019 0.000 2.416 52 Q HA -0.283 4.052 4.340 -0.008 0.000 0.319 52 Q C 0.963 176.902 176.000 -0.101 0.000 1.318 52 Q CA 0.822 56.580 55.803 -0.075 0.000 0.915 52 Q CB -2.178 26.522 28.738 -0.064 0.000 1.184 52 Q HN 0.853 nan 8.270 nan 0.000 0.444 53 A N -0.816 121.989 122.820 -0.025 0.000 2.195 53 A HA 0.224 4.540 4.320 -0.008 0.000 0.210 53 A C 0.924 178.520 177.584 0.019 0.000 1.165 53 A CA -0.004 52.061 52.037 0.047 0.000 0.806 53 A CB 0.500 19.578 19.000 0.130 0.000 0.847 53 A HN 0.372 nan 8.150 nan 0.000 0.482 54 I N -0.017 120.510 120.570 -0.073 0.000 2.396 54 I HA 0.431 4.596 4.170 -0.008 0.000 0.292 54 I C -0.877 175.109 176.117 -0.217 0.000 0.999 54 I CA -0.258 61.065 61.300 0.039 0.000 1.310 54 I CB 1.126 39.236 38.000 0.183 0.000 1.404 54 I HN 0.111 nan 8.210 nan 0.000 0.496 55 F N 2.905 122.931 119.950 0.125 0.000 2.588 55 F HA 0.322 4.844 4.527 -0.009 0.000 0.310 55 F C 0.467 176.065 175.800 -0.337 0.000 1.082 55 F CA -0.720 57.268 58.000 -0.020 0.000 0.929 55 F CB 1.954 40.925 39.000 -0.048 0.000 1.254 55 F HN 0.269 nan 8.300 nan 0.000 0.455 56 S N 1.010 116.417 115.700 -0.490 0.000 2.562 56 S HA 0.033 4.498 4.470 -0.008 0.000 0.281 56 S C 1.242 175.634 174.600 -0.346 0.000 1.333 56 S CA -0.176 57.425 58.200 -0.999 0.000 1.052 56 S CB 0.481 63.263 63.200 -0.696 0.000 0.884 56 S HN 0.776 nan 8.310 nan 0.000 0.506 57 E N 2.451 122.493 120.200 -0.265 0.000 2.204 57 E HA -0.214 4.131 4.350 -0.008 0.000 0.195 57 E C 0.800 177.350 176.600 -0.084 0.000 0.990 57 E CA 1.619 57.956 56.400 -0.106 0.000 0.821 57 E CB -0.514 29.147 29.700 -0.065 0.000 0.750 57 E HN 0.879 nan 8.360 nan 0.000 0.477 58 D N 0.876 121.220 120.400 -0.093 0.000 2.378 58 D HA -0.112 4.523 4.640 -0.008 0.000 0.227 58 D C 0.949 177.219 176.300 -0.049 0.000 1.012 58 D CA 0.633 54.597 54.000 -0.059 0.000 0.905 58 D CB 0.011 40.783 40.800 -0.047 0.000 0.895 58 D HN 0.383 nan 8.370 nan 0.000 0.532 59 E N -0.069 120.101 120.200 -0.050 0.000 2.660 59 E HA 0.146 4.491 4.350 -0.008 0.000 0.216 59 E C -0.370 176.159 176.600 -0.118 0.000 0.986 59 E CA -0.268 56.123 56.400 -0.014 0.000 1.037 59 E CB 1.371 31.126 29.700 0.093 0.000 1.041 59 E HN 0.064 nan 8.360 nan 0.000 0.480 60 V N 3.854 123.659 119.914 -0.182 0.000 2.540 60 V HA 0.010 4.125 4.120 -0.008 0.000 0.297 60 V C -1.993 173.865 176.094 -0.394 0.000 1.024 60 V CA -0.993 61.069 62.300 -0.396 0.000 1.105 60 V CB 0.012 31.736 31.823 -0.164 0.000 0.938 60 V HN 0.061 nan 8.190 nan 0.000 0.482 61 P HA -0.044 nan 4.420 nan 0.000 0.266 61 P C 0.980 178.189 177.300 -0.151 0.000 1.186 61 P CA 0.110 63.034 63.100 -0.294 0.000 0.767 61 P CB 0.509 32.029 31.700 -0.301 0.000 0.820 62 E N 2.497 122.644 120.200 -0.089 0.000 2.097 62 E HA -0.262 4.084 4.350 -0.008 0.000 0.196 62 E C 0.836 177.420 176.600 -0.026 0.000 1.000 62 E CA 1.838 58.209 56.400 -0.049 0.000 0.804 62 E CB -0.282 29.398 29.700 -0.034 0.000 0.740 62 E HN 0.536 nan 8.360 nan 0.000 0.454 63 D N -1.054 119.334 120.400 -0.019 0.000 2.324 63 D HA -0.100 4.535 4.640 -0.008 0.000 0.235 63 D C 1.249 177.582 176.300 0.055 0.000 1.095 63 D CA 0.241 54.249 54.000 0.013 0.000 0.871 63 D CB -0.193 40.617 40.800 0.017 0.000 0.906 63 D HN 0.257 nan 8.370 nan 0.000 0.522 64 M N -0.258 119.372 119.600 0.051 0.000 2.511 64 M HA 0.107 4.582 4.480 -0.008 0.000 0.387 64 M C 0.946 177.367 176.300 0.202 0.000 1.112 64 M CA -0.309 55.109 55.300 0.197 0.000 0.921 64 M CB 1.054 33.702 32.600 0.081 0.000 1.501 64 M HN -0.186 nan 8.290 nan 0.000 0.538 65 Q N 1.019 120.861 119.800 0.071 0.000 2.234 65 Q HA -0.184 4.151 4.340 -0.008 0.000 0.206 65 Q C 1.111 177.134 176.000 0.039 0.000 0.980 65 Q CA 1.653 57.480 55.803 0.039 0.000 0.869 65 Q CB -0.152 28.584 28.738 -0.003 0.000 0.912 65 Q HN 0.607 nan 8.270 nan 0.000 0.436 66 E N -0.086 120.112 120.200 -0.005 0.000 2.153 66 E HA -0.147 4.198 4.350 -0.008 0.000 0.194 66 E C 1.550 178.046 176.600 -0.173 0.000 0.988 66 E CA 0.814 57.131 56.400 -0.140 0.000 0.811 66 E CB -0.455 29.066 29.700 -0.298 0.000 0.746 66 E HN 0.307 nan 8.360 nan 0.000 0.466 67 F N 0.505 120.465 119.950 0.017 0.000 2.269 67 F HA -0.081 4.442 4.527 -0.007 0.000 0.301 67 F C 1.881 177.716 175.800 0.059 0.000 1.082 67 F CA 0.754 58.797 58.000 0.071 0.000 1.360 67 F CB -0.256 38.818 39.000 0.123 0.000 1.041 67 F HN -0.005 nan 8.300 nan 0.000 0.512 68 I N -0.356 120.312 120.570 0.163 0.000 2.099 68 I HA -0.364 3.801 4.170 -0.008 0.000 0.239 68 I C 2.622 178.754 176.117 0.026 0.000 1.066 68 I CA 1.749 63.099 61.300 0.082 0.000 1.324 68 I CB -0.632 37.390 38.000 0.037 0.000 1.037 68 I HN 0.161 nan 8.210 nan 0.000 0.401 69 Q N 0.895 120.686 119.800 -0.015 0.000 2.119 69 Q HA -0.188 4.147 4.340 -0.008 0.000 0.201 69 Q C 2.430 178.388 176.000 -0.071 0.000 0.972 69 Q CA 1.279 57.050 55.803 -0.053 0.000 0.847 69 Q CB 0.042 28.738 28.738 -0.069 0.000 0.903 69 Q HN 0.524 nan 8.270 nan 0.000 0.433 70 L N 0.764 121.947 121.223 -0.068 0.000 2.012 70 L HA -0.250 4.085 4.340 -0.008 0.000 0.210 70 L C 2.149 179.000 176.870 -0.031 0.000 1.073 70 L CA 1.399 56.194 54.840 -0.074 0.000 0.748 70 L CB -0.545 41.467 42.059 -0.078 0.000 0.891 70 L HN 0.422 nan 8.230 nan 0.000 0.431 71 N N -0.376 118.359 118.700 0.058 0.000 2.104 71 N HA -0.197 4.538 4.740 -0.008 0.000 0.190 71 N C 1.786 177.224 175.510 -0.120 0.000 1.024 71 N CA 1.400 54.461 53.050 0.018 0.000 0.853 71 N CB -0.027 38.504 38.487 0.074 0.000 1.008 71 N HN 0.354 nan 8.380 nan 0.000 0.424 72 A N 1.825 124.568 122.820 -0.129 0.000 1.902 72 A HA -0.139 4.176 4.320 -0.008 0.000 0.217 72 A C 2.088 179.516 177.584 -0.259 0.000 1.181 72 A CA 1.199 53.110 52.037 -0.211 0.000 0.623 72 A CB -0.228 18.687 19.000 -0.140 0.000 0.818 72 A HN 0.197 nan 8.150 nan 0.000 0.443 73 E N 0.031 120.107 120.200 -0.207 0.000 2.047 73 E HA -0.090 4.255 4.350 -0.008 0.000 0.191 73 E C 2.041 178.465 176.600 -0.293 0.000 0.987 73 E CA 0.990 57.259 56.400 -0.219 0.000 0.799 73 E CB -0.407 29.183 29.700 -0.183 0.000 0.752 73 E HN 0.658 nan 8.360 nan 0.000 0.449 74 L N 0.520 121.519 121.223 -0.374 0.000 2.313 74 L HA 0.009 4.344 4.340 -0.008 0.000 0.214 74 L C 2.439 179.024 176.870 -0.475 0.000 1.119 74 L CA 0.575 55.035 54.840 -0.632 0.000 0.809 74 L CB -0.374 41.048 42.059 -1.063 0.000 0.933 74 L HN 0.028 nan 8.230 nan 0.000 0.449 75 A N -0.197 122.413 122.820 -0.349 0.000 2.019 75 A HA -0.165 4.150 4.320 -0.008 0.000 0.219 75 A C 2.108 179.415 177.584 -0.461 0.000 1.164 75 A CA 1.266 53.069 52.037 -0.390 0.000 0.644 75 A CB -0.221 18.434 19.000 -0.574 0.000 0.805 75 A HN 0.327 nan 8.150 nan 0.000 0.449 76 E N -0.359 119.633 120.200 -0.346 0.000 2.358 76 E HA -0.060 4.285 4.350 -0.008 0.000 0.195 76 E C 1.817 178.349 176.600 -0.113 0.000 1.010 76 E CA 1.430 57.705 56.400 -0.209 0.000 0.856 76 E CB 0.022 29.618 29.700 -0.173 0.000 0.795 76 E HN 0.702 nan 8.360 nan 0.000 0.504 77 V N -4.353 115.496 119.914 -0.108 0.000 3.572 77 V HA 0.242 4.357 4.120 -0.008 0.000 0.260 77 V C 0.572 176.795 176.094 0.216 0.000 1.324 77 V CA -0.478 61.825 62.300 0.006 0.000 1.068 77 V CB -0.005 31.781 31.823 -0.062 0.000 0.837 77 V HN -0.054 nan 8.190 nan 0.000 0.450 78 W N 2.634 123.977 121.300 0.072 0.000 2.303 78 W HA 0.607 5.265 4.660 -0.003 0.000 0.334 78 W C -2.316 174.355 176.519 0.254 0.000 1.197 78 W CA -2.825 54.608 57.345 0.148 0.000 1.262 78 W CB 0.104 29.667 29.460 0.172 0.000 1.153 78 W HN 0.061 nan 8.180 nan 0.000 0.596 79 P HA -0.052 nan 4.420 nan 0.000 0.271 79 P C -0.132 177.313 177.300 0.241 0.000 1.216 79 P CA -0.047 63.218 63.100 0.275 0.000 0.776 79 P CB 0.743 32.517 31.700 0.122 0.000 0.881 80 N N 2.324 121.081 118.700 0.096 0.000 2.458 80 N HA 0.083 4.819 4.740 -0.008 0.000 0.258 80 N C -0.478 174.921 175.510 -0.187 0.000 1.219 80 N CA -0.253 52.585 53.050 -0.353 0.000 0.902 80 N CB 0.263 38.586 38.487 -0.273 0.000 1.076 80 N HN 0.420 nan 8.380 nan 0.000 0.455 81 I N 3.189 123.640 120.570 -0.199 0.000 2.389 81 I HA 0.160 4.325 4.170 -0.008 0.000 0.288 81 I C 0.855 176.917 176.117 -0.090 0.000 0.999 81 I CA -0.354 60.884 61.300 -0.102 0.000 1.129 81 I CB 1.439 39.394 38.000 -0.074 0.000 1.288 81 I HN 0.688 nan 8.210 nan 0.000 0.444 82 T N 1.852 116.363 114.554 -0.072 0.000 3.040 82 T HA 0.378 4.723 4.350 -0.008 0.000 0.266 82 T C 0.282 174.950 174.700 -0.054 0.000 1.005 82 T CA -0.202 61.866 62.100 -0.053 0.000 0.906 82 T CB 0.077 68.918 68.868 -0.045 0.000 1.082 82 T HN 0.580 nan 8.240 nan 0.000 0.531 83 E N 1.282 121.446 120.200 -0.061 0.000 2.266 83 E HA 0.363 4.708 4.350 -0.008 0.000 0.268 83 E C -0.940 175.617 176.600 -0.071 0.000 0.879 83 E CA -0.940 55.425 56.400 -0.058 0.000 0.762 83 E CB 2.471 32.144 29.700 -0.045 0.000 1.199 83 E HN 0.130 nan 8.360 nan 0.000 0.422 84 K N 2.747 123.103 120.400 -0.073 0.000 2.440 84 K HA -0.022 4.293 4.320 -0.008 0.000 0.270 84 K C -0.064 176.504 176.600 -0.054 0.000 0.980 84 K CA 0.651 56.894 56.287 -0.072 0.000 0.953 84 K CB 0.532 32.995 32.500 -0.060 0.000 0.925 84 K HN 0.564 nan 8.250 nan 0.000 0.497 85 K N 1.446 121.816 120.400 -0.049 0.000 2.250 85 K HA 0.277 4.592 4.320 -0.008 0.000 0.261 85 K C -1.157 175.428 176.600 -0.027 0.000 1.047 85 K CA -0.862 55.401 56.287 -0.039 0.000 0.884 85 K CB 0.392 32.864 32.500 -0.047 0.000 1.476 85 K HN 0.400 nan 8.250 nan 0.000 0.445 86 D N 2.001 122.386 120.400 -0.024 0.000 2.341 86 D HA 0.259 4.894 4.640 -0.008 0.000 0.245 86 D C -2.332 173.955 176.300 -0.023 0.000 1.106 86 D CA -0.750 53.243 54.000 -0.012 0.000 0.905 86 D CB 0.661 41.453 40.800 -0.013 0.000 1.202 86 D HN 0.188 nan 8.370 nan 0.000 0.426 87 P HA 0.016 nan 4.420 nan 0.000 0.269 87 P C -0.270 176.963 177.300 -0.112 0.000 1.217 87 P CA -0.163 62.882 63.100 -0.091 0.000 0.783 87 P CB 0.498 32.145 31.700 -0.089 0.000 0.898 88 L N 3.786 124.912 121.223 -0.161 0.000 2.499 88 L HA 0.026 4.361 4.340 -0.008 0.000 0.281 88 L C -0.666 176.158 176.870 -0.077 0.000 1.234 88 L CA -0.927 53.845 54.840 -0.113 0.000 0.839 88 L CB -0.074 41.904 42.059 -0.134 0.000 1.104 88 L HN 0.438 nan 8.230 nan 0.000 0.500 89 P HA -0.128 nan 4.420 nan 0.000 0.219 89 P C 0.264 177.575 177.300 0.019 0.000 1.150 89 P CA 1.172 64.268 63.100 -0.007 0.000 0.814 89 P CB 0.270 31.971 31.700 0.001 0.000 0.787 90 D N -1.099 119.331 120.400 0.050 0.000 2.463 90 D HA 0.304 4.939 4.640 -0.008 0.000 0.224 90 D C 1.744 178.135 176.300 0.151 0.000 1.174 90 D CA -0.115 53.956 54.000 0.118 0.000 0.829 90 D CB -0.184 40.744 40.800 0.213 0.000 0.993 90 D HN -0.016 nan 8.370 nan 0.000 0.497 91 A N 0.536 123.369 122.820 0.022 0.000 1.948 91 A HA -0.248 4.067 4.320 -0.008 0.000 0.220 91 A C 1.840 179.452 177.584 0.047 0.000 1.177 91 A CA 1.514 53.507 52.037 -0.074 0.000 0.636 91 A CB -0.167 18.594 19.000 -0.397 0.000 0.815 91 A HN 0.163 nan 8.150 nan 0.000 0.449 92 E N 0.574 120.826 120.200 0.087 0.000 2.216 92 E HA -0.071 4.275 4.350 -0.008 0.000 0.192 92 E C 1.211 177.853 176.600 0.070 0.000 0.988 92 E CA 1.044 57.517 56.400 0.122 0.000 0.834 92 E CB -0.342 29.420 29.700 0.102 0.000 0.772 92 E HN 0.563 nan 8.360 nan 0.000 0.479 93 D N -0.175 120.240 120.400 0.025 0.000 2.178 93 D HA -0.132 4.503 4.640 -0.008 0.000 0.202 93 D C 0.950 177.144 176.300 -0.177 0.000 0.974 93 D CA 0.851 54.780 54.000 -0.118 0.000 0.841 93 D CB -0.283 40.373 40.800 -0.240 0.000 0.953 93 D HN 0.350 nan 8.370 nan 0.000 0.478 94 W N 0.954 122.238 121.300 -0.027 0.000 3.197 94 W HA 0.081 4.737 4.660 -0.006 0.000 0.274 94 W C 0.499 177.021 176.519 0.004 0.000 1.297 94 W CA -0.619 56.706 57.345 -0.033 0.000 1.662 94 W CB 0.397 29.811 29.460 -0.076 0.000 1.106 94 W HN -0.245 nan 8.180 nan 0.000 0.663 95 D N 0.238 120.767 120.400 0.216 0.000 2.346 95 D HA 0.235 4.870 4.640 -0.008 0.000 0.260 95 D C 1.238 177.625 176.300 0.144 0.000 1.252 95 D CA 1.563 55.682 54.000 0.198 0.000 0.895 95 D CB 0.751 41.688 40.800 0.228 0.000 1.097 95 D HN 0.301 nan 8.370 nan 0.000 0.489 96 G N 2.660 111.545 108.800 0.142 0.000 2.213 96 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.226 96 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.226 96 G C 0.406 175.369 174.900 0.105 0.000 0.992 96 G CA 0.071 45.235 45.100 0.106 0.000 0.632 96 G HN 0.565 nan 8.290 nan 0.000 0.511 97 V N 3.430 123.426 119.914 0.137 0.000 2.655 97 V HA 0.410 4.525 4.120 -0.008 0.000 0.300 97 V C 1.036 177.229 176.094 0.164 0.000 1.044 97 V CA 0.270 62.657 62.300 0.144 0.000 1.095 97 V CB 1.581 33.536 31.823 0.220 0.000 0.952 97 V HN 0.545 nan 8.190 nan 0.000 0.485 98 K N 3.877 124.359 120.400 0.135 0.000 2.087 98 K HA 0.450 4.766 4.320 -0.008 0.000 0.255 98 K C 0.672 177.365 176.600 0.155 0.000 0.988 98 K CA 0.411 56.775 56.287 0.128 0.000 0.915 98 K CB 1.270 33.826 32.500 0.094 0.000 1.043 98 K HN 1.117 nan 8.250 nan 0.000 0.457 99 G N 2.607 111.494 108.800 0.146 0.000 2.198 99 G HA2 -0.263 3.693 3.960 -0.008 0.000 0.257 99 G HA3 -0.263 3.693 3.960 -0.008 0.000 0.257 99 G C 0.342 175.356 174.900 0.190 0.000 1.042 99 G CA 0.660 45.849 45.100 0.147 0.000 0.791 99 G HN 0.758 nan 8.290 nan 0.000 0.502 100 K N -0.878 119.652 120.400 0.216 0.000 2.487 100 K HA 0.241 4.556 4.320 -0.008 0.000 0.192 100 K C 2.349 179.054 176.600 0.174 0.000 1.027 100 K CA 0.428 56.878 56.287 0.272 0.000 1.054 100 K CB 0.057 32.657 32.500 0.166 0.000 0.824 100 K HN 0.365 nan 8.250 nan 0.000 0.510 101 L N 2.261 123.557 121.223 0.123 0.000 2.127 101 L HA -0.232 4.103 4.340 -0.008 0.000 0.211 101 L C 2.253 179.094 176.870 -0.050 0.000 1.089 101 L CA 1.756 56.614 54.840 0.030 0.000 0.757 101 L CB -0.379 41.689 42.059 0.015 0.000 0.899 101 L HN 0.235 nan 8.230 nan 0.000 0.434 102 Q N -2.308 117.443 119.800 -0.082 0.000 2.437 102 Q HA -0.203 4.133 4.340 -0.008 0.000 0.210 102 Q C 1.069 176.891 176.000 -0.296 0.000 0.972 102 Q CA 1.855 57.544 55.803 -0.189 0.000 0.903 102 Q CB -0.563 28.038 28.738 -0.229 0.000 0.967 102 Q HN 0.614 nan 8.270 nan 0.000 0.486 103 H N -0.315 118.716 119.070 -0.065 0.000 2.551 103 H HA 0.227 4.778 4.556 -0.008 0.000 0.271 103 H C -0.307 174.958 175.328 -0.106 0.000 0.984 103 H CA -0.607 55.375 56.048 -0.109 0.000 1.164 103 H CB 0.444 30.073 29.762 -0.222 0.000 1.437 103 H HN 0.129 nan 8.280 nan 0.000 0.550 104 L N 2.189 123.410 121.223 -0.003 0.000 2.490 104 L HA 0.049 4.385 4.340 -0.008 0.000 0.274 104 L C -0.075 176.827 176.870 0.054 0.000 1.201 104 L CA 0.274 55.114 54.840 -0.000 0.000 0.869 104 L CB 0.495 42.519 42.059 -0.058 0.000 1.123 104 L HN 0.178 nan 8.230 nan 0.000 0.484 105 E N 3.498 123.764 120.200 0.111 0.000 2.171 105 E HA 0.381 4.726 4.350 -0.008 0.000 0.271 105 E C -0.685 176.071 176.600 0.261 0.000 0.916 105 E CA -0.952 55.523 56.400 0.126 0.000 0.774 105 E CB 1.676 31.418 29.700 0.070 0.000 1.128 105 E HN 0.467 nan 8.360 nan 0.000 0.403 106 R N 0.000 120.648 120.500 0.246 0.000 2.786 106 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 106 R CA 0.000 56.324 56.100 0.373 0.000 0.921 106 R CB 0.000 30.420 30.300 0.201 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535