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 1ftc_1_B DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKXTDCVEVC 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 0.000 177.678 177.584 0.157 0.000 1.274 1 A CA 0.000 52.136 52.037 0.164 0.000 0.836 1 A CB 0.000 19.062 19.000 0.103 0.000 0.831 2 F N 0.087 120.043 119.950 0.011 0.000 2.403 2 F HA 0.707 5.228 4.527 -0.010 0.000 0.326 2 F C 0.327 176.143 175.800 0.027 0.000 1.081 2 F CA -0.351 57.666 58.000 0.028 0.000 1.041 2 F CB 2.174 41.181 39.000 0.010 0.000 1.234 2 F HN 0.377 nan 8.300 nan 0.000 0.503 3 V N 2.585 122.612 119.914 0.189 0.000 2.686 3 V HA 0.372 4.487 4.120 -0.007 0.000 0.306 3 V C -0.919 175.308 176.094 0.222 0.000 1.065 3 V CA -1.002 61.402 62.300 0.173 0.000 0.894 3 V CB 1.952 33.870 31.823 0.159 0.000 1.004 3 V HN 0.438 nan 8.190 nan 0.000 0.424 4 V N 4.316 124.346 119.914 0.194 0.000 2.461 4 V HA 0.526 4.641 4.120 -0.007 0.000 0.275 4 V C 0.775 177.025 176.094 0.261 0.000 1.047 4 V CA 0.156 62.572 62.300 0.193 0.000 0.955 4 V CB 1.249 33.077 31.823 0.008 0.000 0.988 4 V HN 1.114 nan 8.190 nan 0.000 0.471 5 T N -0.067 114.539 114.554 0.086 0.000 2.735 5 T HA 0.293 4.638 4.350 -0.007 0.000 0.262 5 T C 0.917 175.258 174.700 -0.598 0.000 0.955 5 T CA 0.038 61.808 62.100 -0.551 0.000 1.022 5 T CB 0.862 69.537 68.868 -0.322 0.000 1.455 5 T HN 0.486 nan 8.240 nan 0.000 0.583 6 D N 0.142 119.994 120.400 -0.914 0.000 2.190 6 D HA -0.158 4.478 4.640 -0.007 0.000 0.200 6 D C 1.784 178.078 176.300 -0.010 0.000 0.992 6 D CA 1.172 54.964 54.000 -0.346 0.000 0.854 6 D CB -0.217 40.523 40.800 -0.100 0.000 0.936 6 D HN 0.502 nan 8.370 nan 0.000 0.462 7 N N -0.833 117.894 118.700 0.044 0.000 2.515 7 N HA -0.073 4.663 4.740 -0.007 0.000 0.185 7 N C 1.321 176.921 175.510 0.151 0.000 1.109 7 N CA 0.229 53.347 53.050 0.114 0.000 0.903 7 N CB -0.387 38.166 38.487 0.109 0.000 0.969 7 N HN 0.302 nan 8.380 nan 0.000 0.450 8 C N 0.028 119.453 119.300 0.208 0.000 2.450 8 C HA 0.195 4.650 4.460 -0.007 0.000 0.279 8 C C 0.991 176.156 174.990 0.292 0.000 1.335 8 C CA -0.379 58.794 59.018 0.258 0.000 1.749 8 C CB -1.034 26.913 27.740 0.345 0.000 1.963 8 C HN 0.290 nan 8.230 nan 0.000 0.501 9 I N 2.445 123.197 120.570 0.303 0.000 2.668 9 I HA 0.030 4.196 4.170 -0.007 0.000 0.285 9 I C 1.112 177.253 176.117 0.041 0.000 1.168 9 I CA 0.760 62.165 61.300 0.176 0.000 1.424 9 I CB 0.243 38.266 38.000 0.039 0.000 1.377 9 I HN 0.432 nan 8.210 nan 0.000 0.560 10 K N 2.429 122.798 120.400 -0.052 0.000 3.529 10 K HA -0.225 4.090 4.320 -0.007 0.000 0.313 10 K C 0.825 177.395 176.600 -0.051 0.000 1.316 10 K CA 1.132 57.287 56.287 -0.220 0.000 0.988 10 K CB -1.717 30.352 32.500 -0.717 0.000 1.252 10 K HN 0.770 nan 8.250 nan 0.000 0.438 11 C N 0.043 119.375 119.300 0.054 0.000 2.519 11 C HA 0.146 4.601 4.460 -0.007 0.000 0.297 11 C C 1.370 176.388 174.990 0.046 0.000 1.414 11 C CA 0.247 59.313 59.018 0.080 0.000 1.893 11 C CB -0.107 27.695 27.740 0.104 0.000 2.134 11 C HN 0.586 nan 8.230 nan 0.000 0.580 15 D N 1.720 122.025 120.400 -0.158 0.000 2.178 15 D HA -0.094 4.541 4.640 -0.007 0.000 0.201 15 D C 2.522 178.702 176.300 -0.200 0.000 0.980 15 D CA 1.763 55.677 54.000 -0.143 0.000 0.842 15 D CB -0.219 40.523 40.800 -0.096 0.000 0.948 15 D HN 0.786 nan 8.370 nan 0.000 0.472 16 C N 0.849 119.986 119.300 -0.272 0.000 2.403 16 C HA -0.111 4.344 4.460 -0.007 0.000 0.279 16 C C 2.919 177.570 174.990 -0.565 0.000 1.269 16 C CA 0.774 59.565 59.018 -0.378 0.000 1.774 16 C CB -1.610 25.856 27.740 -0.458 0.000 1.993 16 C HN 0.261 nan 8.230 nan 0.000 0.496 17 V N 0.028 119.554 119.914 -0.647 0.000 2.626 17 V HA -0.117 3.998 4.120 -0.007 0.000 0.252 17 V C 2.535 178.483 176.094 -0.243 0.000 1.067 17 V CA 2.457 64.430 62.300 -0.547 0.000 1.081 17 V CB -1.128 30.451 31.823 -0.406 0.000 0.686 17 V HN 0.551 nan 8.190 nan 0.000 0.468 18 E N 0.409 120.493 120.200 -0.193 0.000 2.160 18 E HA -0.145 4.200 4.350 -0.007 0.000 0.195 18 E C 1.876 178.425 176.600 -0.084 0.000 0.991 18 E CA 1.574 57.904 56.400 -0.116 0.000 0.810 18 E CB -0.196 29.439 29.700 -0.108 0.000 0.742 18 E HN 0.492 nan 8.360 nan 0.000 0.466 19 V N -0.645 119.218 119.914 -0.086 0.000 3.650 19 V HA 0.095 4.211 4.120 -0.007 0.000 0.271 19 V C 0.331 176.413 176.094 -0.020 0.000 1.281 19 V CA 0.075 62.344 62.300 -0.052 0.000 1.120 19 V CB 0.228 32.014 31.823 -0.062 0.000 0.856 19 V HN 0.361 nan 8.190 nan 0.000 0.443 20 C N 3.482 122.790 119.300 0.014 0.000 2.566 20 C HA 0.330 4.785 4.460 -0.007 0.000 0.393 20 C C 0.089 175.099 174.990 0.033 0.000 1.309 20 C CA -1.078 57.986 59.018 0.077 0.000 1.801 20 C CB 0.726 28.610 27.740 0.239 0.000 2.493 20 C HN 0.452 nan 8.230 nan 0.000 0.575 21 P HA -0.064 nan 4.420 nan 0.000 0.220 21 P C 0.934 178.239 177.300 0.009 0.000 1.152 21 P CA 1.551 64.653 63.100 0.002 0.000 0.812 21 P CB -0.120 31.575 31.700 -0.007 0.000 0.792 22 V N -4.468 115.456 119.914 0.018 0.000 3.621 22 V HA 0.266 4.382 4.120 -0.007 0.000 0.285 22 V C -0.141 175.969 176.094 0.027 0.000 1.346 22 V CA -0.061 62.250 62.300 0.018 0.000 1.104 22 V CB -1.351 30.481 31.823 0.014 0.000 0.913 22 V HN -0.090 nan 8.190 nan 0.000 0.432 23 D N 0.937 121.360 120.400 0.040 0.000 2.689 23 D HA -0.199 4.436 4.640 -0.007 0.000 0.237 23 D C 0.823 177.122 176.300 -0.003 0.000 1.148 23 D CA 1.310 55.326 54.000 0.027 0.000 0.656 23 D CB -1.487 39.307 40.800 -0.010 0.000 1.050 23 D HN 0.948 nan 8.370 nan 0.000 0.426 24 C N -1.606 117.720 119.300 0.043 0.000 2.525 24 C HA 0.487 4.943 4.460 -0.007 0.000 0.313 24 C C 0.724 175.696 174.990 -0.030 0.000 1.311 24 C CA -1.084 57.976 59.018 0.070 0.000 1.725 24 C CB -1.551 26.241 27.740 0.087 0.000 1.926 24 C HN 0.136 nan 8.230 nan 0.000 0.595 25 F N 1.173 121.008 119.950 -0.191 0.000 2.404 25 F HA 0.604 5.129 4.527 -0.005 0.000 0.339 25 F C 0.132 175.658 175.800 -0.457 0.000 1.105 25 F CA -0.189 57.727 58.000 -0.139 0.000 1.087 25 F CB 0.758 39.692 39.000 -0.110 0.000 1.143 25 F HN 0.157 nan 8.300 nan 0.000 0.491 26 Y N 0.823 121.284 120.300 0.269 0.000 2.485 26 Y HA 0.370 4.915 4.550 -0.008 0.000 0.345 26 Y C -0.360 175.699 175.900 0.264 0.000 0.998 26 Y CA -1.149 57.107 58.100 0.261 0.000 1.059 26 Y CB 1.853 40.489 38.460 0.292 0.000 1.234 26 Y HN 0.469 nan 8.280 nan 0.000 0.461 27 E N 1.329 121.659 120.200 0.216 0.000 2.158 27 E HA 0.610 4.956 4.350 -0.007 0.000 0.271 27 E C -0.567 175.627 176.600 -0.675 0.000 0.911 27 E CA -0.631 55.703 56.400 -0.111 0.000 0.767 27 E CB 1.199 30.833 29.700 -0.110 0.000 1.120 27 E HN 0.883 nan 8.360 nan 0.000 0.405 28 G N 3.658 111.817 108.800 -1.070 0.000 2.521 28 G HA2 0.310 4.265 3.960 -0.007 0.000 0.323 28 G HA3 0.310 4.265 3.960 -0.007 0.000 0.323 28 G C -1.937 172.587 174.900 -0.626 0.000 1.211 28 G CA -1.516 42.598 45.100 -1.643 0.000 0.979 28 G HN 0.429 nan 8.290 nan 0.000 0.490 29 P HA -0.130 nan 4.420 nan 0.000 0.216 29 P C 0.820 178.050 177.300 -0.117 0.000 1.154 29 P CA 1.786 64.775 63.100 -0.185 0.000 0.865 29 P CB 0.244 31.881 31.700 -0.106 0.000 0.789 30 N N -3.943 114.725 118.700 -0.053 0.000 2.301 30 N HA 0.148 4.884 4.740 -0.007 0.000 0.247 30 N C -0.615 175.002 175.510 0.178 0.000 1.347 30 N CA -0.408 52.650 53.050 0.014 0.000 0.844 30 N CB -0.340 38.130 38.487 -0.029 0.000 1.332 30 N HN 0.076 nan 8.380 nan 0.000 0.494 31 F N -0.047 119.895 119.950 -0.013 0.000 2.741 31 F HA 0.711 5.234 4.527 -0.007 0.000 0.313 31 F C -2.201 173.685 175.800 0.144 0.000 1.153 31 F CA -1.100 56.975 58.000 0.124 0.000 0.931 31 F CB 0.924 40.089 39.000 0.275 0.000 1.335 31 F HN -0.135 nan 8.300 nan 0.000 0.460 32 L N 2.828 123.812 121.223 -0.397 0.000 2.371 32 L HA 0.859 5.195 4.340 -0.007 0.000 0.262 32 L C -1.024 175.604 176.870 -0.404 0.000 1.006 32 L CA -0.865 53.877 54.840 -0.163 0.000 0.818 32 L CB 2.244 44.327 42.059 0.040 0.000 1.354 32 L HN 0.594 nan 8.230 nan 0.000 0.415 33 V N -0.468 119.481 119.914 0.059 0.000 3.001 33 V HA 0.675 4.791 4.120 -0.007 0.000 0.314 33 V C -0.527 175.585 176.094 0.030 0.000 1.099 33 V CA -0.790 61.519 62.300 0.014 0.000 0.989 33 V CB 2.070 33.960 31.823 0.110 0.000 1.040 33 V HN 0.548 nan 8.190 nan 0.000 0.434 34 I N 2.588 123.096 120.570 -0.104 0.000 2.354 34 I HA 0.365 4.530 4.170 -0.007 0.000 0.292 34 I C -0.185 175.933 176.117 0.002 0.000 0.989 34 I CA -0.573 60.584 61.300 -0.238 0.000 1.188 34 I CB 1.123 38.923 38.000 -0.334 0.000 1.342 34 I HN 0.772 nan 8.210 nan 0.000 0.457 35 H N 9.376 128.481 119.070 0.057 0.000 3.017 35 H HA 0.130 4.688 4.556 0.004 0.000 0.276 35 H C -1.705 173.625 175.328 0.004 0.000 1.062 35 H CA -1.974 54.090 56.048 0.026 0.000 1.486 35 H CB 1.219 31.024 29.762 0.072 0.000 1.507 35 H HN 0.375 nan 8.280 nan 0.000 0.508 36 P HA -0.110 nan 4.420 nan 0.000 0.222 36 P C 0.403 177.798 177.300 0.158 0.000 1.147 36 P CA 0.862 64.049 63.100 0.146 0.000 0.790 36 P CB 0.639 32.380 31.700 0.067 0.000 0.780 37 D N -0.124 120.421 120.400 0.242 0.000 2.333 37 D HA -0.020 4.616 4.640 -0.007 0.000 0.208 37 D C 1.648 177.936 176.300 -0.021 0.000 0.984 37 D CA 0.671 54.714 54.000 0.070 0.000 0.873 37 D CB 0.089 40.900 40.800 0.017 0.000 0.935 37 D HN 0.408 nan 8.370 nan 0.000 0.521 38 E N -0.205 119.982 120.200 -0.023 0.000 2.340 38 E HA 0.059 4.404 4.350 -0.007 0.000 0.198 38 E C 0.674 177.287 176.600 0.022 0.000 0.961 38 E CA -0.188 56.195 56.400 -0.029 0.000 0.905 38 E CB 0.529 30.207 29.700 -0.036 0.000 0.884 38 E HN 0.023 nan 8.360 nan 0.000 0.491 39 C N 2.529 121.859 119.300 0.050 0.000 2.634 39 C HA 0.058 4.514 4.460 -0.007 0.000 0.418 39 C C 1.623 176.641 174.990 0.046 0.000 1.373 39 C CA -0.273 58.769 59.018 0.039 0.000 1.756 39 C CB -0.741 27.040 27.740 0.067 0.000 2.589 39 C HN 0.479 nan 8.230 nan 0.000 0.602 40 I N 1.837 122.422 120.570 0.025 0.000 3.891 40 I HA 0.273 4.439 4.170 -0.007 0.000 0.331 40 I C 0.510 176.653 176.117 0.044 0.000 1.406 40 I CA 0.044 61.362 61.300 0.029 0.000 1.139 40 I CB -0.590 37.416 38.000 0.010 0.000 1.056 40 I HN 0.613 nan 8.210 nan 0.000 0.399 41 D N 1.856 122.307 120.400 0.084 0.000 2.737 41 D HA -0.234 4.401 4.640 -0.007 0.000 0.233 41 D C 1.601 177.916 176.300 0.026 0.000 1.155 41 D CA 1.215 55.318 54.000 0.171 0.000 0.667 41 D CB -0.904 40.051 40.800 0.259 0.000 1.060 41 D HN 0.856 nan 8.370 nan 0.000 0.427 42 C N -1.411 117.823 119.300 -0.111 0.000 2.437 42 C HA 0.400 4.856 4.460 -0.007 0.000 0.283 42 C C 2.038 176.898 174.990 -0.217 0.000 1.424 42 C CA 0.846 59.792 59.018 -0.121 0.000 1.782 42 C CB -0.515 27.164 27.740 -0.101 0.000 1.833 42 C HN 0.924 nan 8.230 nan 0.000 0.532 43 A N -0.343 122.137 122.820 -0.567 0.000 2.945 43 A HA -0.210 4.106 4.320 -0.007 0.000 0.263 43 A C 1.037 178.384 177.584 -0.394 0.000 1.293 43 A CA 1.311 52.900 52.037 -0.746 0.000 0.944 43 A CB -2.127 16.803 19.000 -0.116 0.000 1.093 43 A HN 0.657 nan 8.150 nan 0.000 0.786 44 L N -0.438 120.610 121.223 -0.293 0.000 2.240 44 L HA -0.080 4.256 4.340 -0.007 0.000 0.211 44 L C 2.710 179.508 176.870 -0.120 0.000 1.106 44 L CA 2.260 57.010 54.840 -0.150 0.000 0.793 44 L CB -0.759 41.239 42.059 -0.102 0.000 0.927 44 L HN 0.961 nan 8.230 nan 0.000 0.446 45 C N -1.147 118.075 119.300 -0.130 0.000 2.450 45 C HA -0.077 4.379 4.460 -0.007 0.000 0.279 45 C C 2.513 177.494 174.990 -0.015 0.000 1.335 45 C CA 0.418 59.425 59.018 -0.018 0.000 1.749 45 C CB -1.349 26.494 27.740 0.171 0.000 1.963 45 C HN 0.693 nan 8.230 nan 0.000 0.501 46 E N 2.914 123.095 120.200 -0.031 0.000 2.150 46 E HA -0.084 4.262 4.350 -0.007 0.000 0.193 46 E C -0.558 176.028 176.600 -0.025 0.000 0.985 46 E CA 1.247 57.655 56.400 0.013 0.000 0.814 46 E CB -1.489 28.281 29.700 0.118 0.000 0.752 46 E HN 0.453 nan 8.360 nan 0.000 0.466 47 P HA -0.121 nan 4.420 nan 0.000 0.218 47 P C 0.974 178.253 177.300 -0.036 0.000 1.149 47 P CA 1.076 64.158 63.100 -0.030 0.000 0.817 47 P CB 0.109 31.794 31.700 -0.025 0.000 0.785 48 E N -0.792 119.382 120.200 -0.042 0.000 2.106 48 E HA -0.101 4.245 4.350 -0.007 0.000 0.192 48 E C 0.751 177.321 176.600 -0.050 0.000 0.984 48 E CA 0.368 56.738 56.400 -0.050 0.000 0.806 48 E CB -1.162 28.497 29.700 -0.068 0.000 0.750 48 E HN 0.182 nan 8.360 nan 0.000 0.458 49 C N 3.347 122.621 119.300 -0.043 0.000 2.601 49 C HA 0.023 4.478 4.460 -0.007 0.000 0.405 49 C C -0.973 173.999 174.990 -0.029 0.000 1.441 49 C CA -1.397 57.599 59.018 -0.036 0.000 1.555 49 C CB -0.120 27.608 27.740 -0.021 0.000 2.450 49 C HN 0.124 nan 8.230 nan 0.000 0.614 50 P HA -0.079 nan 4.420 nan 0.000 0.215 50 P C 1.261 178.563 177.300 0.004 0.000 1.153 50 P CA 2.027 65.121 63.100 -0.009 0.000 0.853 50 P CB 0.029 31.725 31.700 -0.006 0.000 0.788 51 A N -0.588 122.241 122.820 0.015 0.000 2.239 51 A HA -0.122 4.194 4.320 -0.007 0.000 0.209 51 A C 0.812 178.411 177.584 0.026 0.000 1.171 51 A CA 0.343 52.401 52.037 0.036 0.000 0.768 51 A CB -1.104 17.933 19.000 0.061 0.000 0.790 51 A HN 0.243 nan 8.150 nan 0.000 0.478 52 Q N -2.456 117.338 119.800 -0.010 0.000 2.434 52 Q HA -0.292 4.043 4.340 -0.007 0.000 0.299 52 Q C 0.921 176.862 176.000 -0.098 0.000 1.286 52 Q CA 0.343 56.106 55.803 -0.066 0.000 0.872 52 Q CB -2.039 26.672 28.738 -0.045 0.000 1.193 52 Q HN 0.841 nan 8.270 nan 0.000 0.466 53 A N -0.332 122.468 122.820 -0.034 0.000 2.238 53 A HA 0.246 4.562 4.320 -0.007 0.000 0.210 53 A C 0.804 178.416 177.584 0.047 0.000 1.179 53 A CA 0.026 52.097 52.037 0.056 0.000 0.827 53 A CB 0.490 19.556 19.000 0.110 0.000 0.856 53 A HN 0.411 nan 8.150 nan 0.000 0.488 54 I N -0.292 120.222 120.570 -0.092 0.000 2.440 54 I HA 0.471 4.637 4.170 -0.007 0.000 0.294 54 I C -0.783 175.154 176.117 -0.299 0.000 0.995 54 I CA -0.295 61.011 61.300 0.012 0.000 1.306 54 I CB 1.202 39.288 38.000 0.145 0.000 1.407 54 I HN 0.117 nan 8.210 nan 0.000 0.501 55 F N 2.384 122.395 119.950 0.102 0.000 2.613 55 F HA 0.301 4.823 4.527 -0.009 0.000 0.310 55 F C 0.367 175.938 175.800 -0.383 0.000 1.085 55 F CA -0.720 57.251 58.000 -0.048 0.000 0.945 55 F CB 1.902 40.862 39.000 -0.066 0.000 1.298 55 F HN 0.276 nan 8.300 nan 0.000 0.455 56 S N 0.937 116.337 115.700 -0.501 0.000 2.572 56 S HA 0.014 4.480 4.470 -0.007 0.000 0.279 56 S C 1.308 175.679 174.600 -0.381 0.000 1.341 56 S CA -0.058 57.521 58.200 -1.035 0.000 1.043 56 S CB 0.775 63.593 63.200 -0.636 0.000 0.887 56 S HN 0.856 nan 8.310 nan 0.000 0.516 57 E N 2.117 122.127 120.200 -0.317 0.000 2.086 57 E HA -0.254 4.092 4.350 -0.007 0.000 0.200 57 E C 1.239 177.787 176.600 -0.086 0.000 1.012 57 E CA 2.084 58.411 56.400 -0.122 0.000 0.812 57 E CB -0.266 29.384 29.700 -0.083 0.000 0.743 57 E HN 0.914 nan 8.360 nan 0.000 0.453 58 D N -0.598 119.746 120.400 -0.093 0.000 2.378 58 D HA -0.152 4.484 4.640 -0.007 0.000 0.222 58 D C 0.805 177.074 176.300 -0.052 0.000 0.980 58 D CA 0.700 54.665 54.000 -0.060 0.000 0.907 58 D CB -0.080 40.691 40.800 -0.047 0.000 0.899 58 D HN 0.378 nan 8.370 nan 0.000 0.527 59 E N 0.372 120.541 120.200 -0.052 0.000 2.583 59 E HA 0.133 4.479 4.350 -0.007 0.000 0.213 59 E C -0.126 176.406 176.600 -0.112 0.000 0.989 59 E CA -0.250 56.138 56.400 -0.020 0.000 0.991 59 E CB 1.566 31.309 29.700 0.072 0.000 1.040 59 E HN 0.003 nan 8.360 nan 0.000 0.481 60 V N 4.088 123.905 119.914 -0.162 0.000 2.509 60 V HA -0.029 4.087 4.120 -0.007 0.000 0.297 60 V C -2.042 173.828 176.094 -0.374 0.000 1.014 60 V CA -0.779 61.310 62.300 -0.352 0.000 1.127 60 V CB -0.161 31.583 31.823 -0.132 0.000 0.925 60 V HN 0.069 nan 8.190 nan 0.000 0.480 61 P HA -0.028 nan 4.420 nan 0.000 0.266 61 P C 0.954 178.158 177.300 -0.159 0.000 1.193 61 P CA 0.079 62.991 63.100 -0.313 0.000 0.770 61 P CB 0.543 32.042 31.700 -0.335 0.000 0.836 62 E N 2.868 123.009 120.200 -0.097 0.000 2.070 62 E HA -0.264 4.081 4.350 -0.007 0.000 0.197 62 E C 0.944 177.526 176.600 -0.030 0.000 1.004 62 E CA 1.821 58.189 56.400 -0.053 0.000 0.805 62 E CB -0.347 29.328 29.700 -0.040 0.000 0.744 62 E HN 0.557 nan 8.360 nan 0.000 0.451 63 D N -0.870 119.515 120.400 -0.024 0.000 2.371 63 D HA -0.141 4.494 4.640 -0.007 0.000 0.234 63 D C 1.291 177.619 176.300 0.047 0.000 1.049 63 D CA 0.350 54.353 54.000 0.005 0.000 0.907 63 D CB -0.196 40.608 40.800 0.005 0.000 0.891 63 D HN 0.285 nan 8.370 nan 0.000 0.531 64 M N -0.220 119.410 119.600 0.050 0.000 2.504 64 M HA 0.093 4.569 4.480 -0.007 0.000 0.370 64 M C 1.046 177.480 176.300 0.222 0.000 1.110 64 M CA -0.340 55.079 55.300 0.198 0.000 0.938 64 M CB 1.052 33.691 32.600 0.064 0.000 1.460 64 M HN -0.206 nan 8.290 nan 0.000 0.535 65 Q N 0.991 120.840 119.800 0.081 0.000 2.181 65 Q HA -0.190 4.146 4.340 -0.007 0.000 0.205 65 Q C 1.190 177.218 176.000 0.046 0.000 0.980 65 Q CA 1.676 57.508 55.803 0.048 0.000 0.862 65 Q CB -0.199 28.540 28.738 0.001 0.000 0.905 65 Q HN 0.567 nan 8.270 nan 0.000 0.429 66 E N 0.167 120.360 120.200 -0.012 0.000 2.187 66 E HA -0.179 4.167 4.350 -0.007 0.000 0.199 66 E C 1.553 178.033 176.600 -0.201 0.000 1.004 66 E CA 0.997 57.302 56.400 -0.158 0.000 0.813 66 E CB -0.607 28.893 29.700 -0.333 0.000 0.736 66 E HN 0.357 nan 8.360 nan 0.000 0.468 67 F N 0.083 120.035 119.950 0.004 0.000 2.451 67 F HA 0.018 4.540 4.527 -0.009 0.000 0.299 67 F C 1.865 177.698 175.800 0.055 0.000 1.101 67 F CA 0.545 58.580 58.000 0.058 0.000 1.436 67 F CB -0.171 38.896 39.000 0.112 0.000 1.074 67 F HN -0.003 nan 8.300 nan 0.000 0.553 68 I N -0.467 120.199 120.570 0.159 0.000 2.163 68 I HA -0.291 3.875 4.170 -0.007 0.000 0.240 68 I C 2.581 178.718 176.117 0.033 0.000 1.081 68 I CA 1.448 62.802 61.300 0.089 0.000 1.353 68 I CB -0.460 37.566 38.000 0.044 0.000 1.054 68 I HN 0.154 nan 8.210 nan 0.000 0.407 69 Q N 0.974 120.767 119.800 -0.010 0.000 2.172 69 Q HA -0.135 4.200 4.340 -0.007 0.000 0.200 69 Q C 2.406 178.363 176.000 -0.072 0.000 0.964 69 Q CA 0.946 56.719 55.803 -0.050 0.000 0.855 69 Q CB 0.157 28.855 28.738 -0.065 0.000 0.918 69 Q HN 0.513 nan 8.270 nan 0.000 0.444 70 L N 0.846 122.025 121.223 -0.072 0.000 2.042 70 L HA -0.245 4.091 4.340 -0.007 0.000 0.210 70 L C 2.212 179.064 176.870 -0.031 0.000 1.076 70 L CA 1.241 56.031 54.840 -0.083 0.000 0.749 70 L CB -0.474 41.530 42.059 -0.092 0.000 0.893 70 L HN 0.405 nan 8.230 nan 0.000 0.432 71 N N -0.400 118.336 118.700 0.060 0.000 2.084 71 N HA -0.181 4.555 4.740 -0.007 0.000 0.190 71 N C 1.849 177.298 175.510 -0.102 0.000 1.030 71 N CA 1.385 54.461 53.050 0.043 0.000 0.849 71 N CB -0.039 38.507 38.487 0.098 0.000 1.012 71 N HN 0.326 nan 8.380 nan 0.000 0.423 72 A N 2.123 124.876 122.820 -0.111 0.000 1.873 72 A HA -0.196 4.120 4.320 -0.007 0.000 0.218 72 A C 2.082 179.505 177.584 -0.269 0.000 1.193 72 A CA 1.456 53.377 52.037 -0.193 0.000 0.629 72 A CB -0.455 18.473 19.000 -0.120 0.000 0.826 72 A HN 0.274 nan 8.150 nan 0.000 0.447 73 E N -0.122 119.947 120.200 -0.219 0.000 2.028 73 E HA -0.115 4.230 4.350 -0.007 0.000 0.191 73 E C 2.114 178.518 176.600 -0.327 0.000 0.988 73 E CA 1.108 57.364 56.400 -0.239 0.000 0.799 73 E CB -0.462 29.117 29.700 -0.201 0.000 0.755 73 E HN 0.670 nan 8.360 nan 0.000 0.447 74 L N 0.670 121.648 121.223 -0.409 0.000 2.217 74 L HA -0.058 4.277 4.340 -0.007 0.000 0.211 74 L C 2.524 179.088 176.870 -0.510 0.000 1.107 74 L CA 0.607 55.031 54.840 -0.694 0.000 0.783 74 L CB -0.502 40.917 42.059 -1.067 0.000 0.919 74 L HN 0.051 nan 8.230 nan 0.000 0.442 75 A N -0.010 122.578 122.820 -0.386 0.000 1.978 75 A HA -0.203 4.113 4.320 -0.007 0.000 0.220 75 A C 2.171 179.395 177.584 -0.600 0.000 1.170 75 A CA 1.504 53.251 52.037 -0.482 0.000 0.636 75 A CB -0.258 18.328 19.000 -0.690 0.000 0.810 75 A HN 0.354 nan 8.150 nan 0.000 0.448 76 E N -0.395 119.543 120.200 -0.436 0.000 2.152 76 E HA -0.089 4.257 4.350 -0.007 0.000 0.192 76 E C 1.998 178.508 176.600 -0.151 0.000 0.983 76 E CA 1.649 57.893 56.400 -0.259 0.000 0.818 76 E CB -0.327 29.256 29.700 -0.195 0.000 0.758 76 E HN 0.697 nan 8.360 nan 0.000 0.467 77 V N -3.938 115.886 119.914 -0.150 0.000 3.661 77 V HA 0.225 4.340 4.120 -0.007 0.000 0.271 77 V C 0.523 176.747 176.094 0.218 0.000 1.315 77 V CA -0.417 61.874 62.300 -0.015 0.000 1.072 77 V CB -0.117 31.657 31.823 -0.081 0.000 0.830 77 V HN -0.045 nan 8.190 nan 0.000 0.443 78 W N 2.035 123.356 121.300 0.035 0.000 2.436 78 W HA 0.657 5.312 4.660 -0.009 0.000 0.347 78 W C -2.376 174.278 176.519 0.226 0.000 1.136 78 W CA -2.826 54.593 57.345 0.123 0.000 1.286 78 W CB 0.414 29.966 29.460 0.155 0.000 1.253 78 W HN -0.015 nan 8.180 nan 0.000 0.617 79 P HA 0.000 nan 4.420 nan 0.000 0.275 79 P C -0.273 177.206 177.300 0.298 0.000 1.228 79 P CA -0.217 63.056 63.100 0.288 0.000 0.786 79 P CB 0.920 32.696 31.700 0.126 0.000 0.927 80 N N 2.409 121.221 118.700 0.187 0.000 2.513 80 N HA 0.144 4.880 4.740 -0.007 0.000 0.268 80 N C -0.644 174.791 175.510 -0.125 0.000 1.180 80 N CA -0.338 52.589 53.050 -0.205 0.000 0.948 80 N CB 0.414 38.810 38.487 -0.152 0.000 1.083 80 N HN 0.418 nan 8.380 nan 0.000 0.455 81 I N 2.840 123.310 120.570 -0.167 0.000 2.433 81 I HA 0.209 4.374 4.170 -0.007 0.000 0.292 81 I C 0.776 176.830 176.117 -0.105 0.000 1.001 81 I CA -0.302 60.939 61.300 -0.099 0.000 1.119 81 I CB 1.663 39.614 38.000 -0.082 0.000 1.289 81 I HN 0.719 nan 8.210 nan 0.000 0.438 82 T N 1.321 115.824 114.554 -0.086 0.000 3.041 82 T HA 0.388 4.734 4.350 -0.007 0.000 0.276 82 T C 0.181 174.832 174.700 -0.081 0.000 0.948 82 T CA -0.242 61.812 62.100 -0.077 0.000 0.885 82 T CB 0.016 68.850 68.868 -0.056 0.000 1.175 82 T HN 0.609 nan 8.240 nan 0.000 0.529 83 E N 1.452 121.602 120.200 -0.083 0.000 2.248 83 E HA 0.390 4.736 4.350 -0.007 0.000 0.267 83 E C -0.950 175.594 176.600 -0.093 0.000 0.877 83 E CA -0.919 55.434 56.400 -0.079 0.000 0.759 83 E CB 2.366 32.031 29.700 -0.059 0.000 1.182 83 E HN 0.153 nan 8.360 nan 0.000 0.418 84 K N 3.292 123.633 120.400 -0.098 0.000 2.485 84 K HA -0.007 4.309 4.320 -0.007 0.000 0.277 84 K C -0.302 176.251 176.600 -0.078 0.000 0.990 84 K CA 0.524 56.750 56.287 -0.102 0.000 0.994 84 K CB 0.563 33.006 32.500 -0.094 0.000 0.906 84 K HN 0.546 nan 8.250 nan 0.000 0.488 85 K N 2.718 123.072 120.400 -0.077 0.000 2.439 85 K HA 0.214 4.529 4.320 -0.007 0.000 0.260 85 K C -1.101 175.468 176.600 -0.052 0.000 1.032 85 K CA -0.852 55.400 56.287 -0.060 0.000 0.882 85 K CB 1.006 33.469 32.500 -0.062 0.000 1.420 85 K HN 0.446 nan 8.250 nan 0.000 0.455 86 D N 2.427 122.803 120.400 -0.040 0.000 2.472 86 D HA 0.135 4.770 4.640 -0.007 0.000 0.237 86 D C -1.954 174.328 176.300 -0.030 0.000 1.141 86 D CA -0.415 53.567 54.000 -0.031 0.000 0.875 86 D CB 0.869 41.654 40.800 -0.024 0.000 1.192 86 D HN 0.295 nan 8.370 nan 0.000 0.450 87 P HA 0.080 nan 4.420 nan 0.000 0.272 87 P C 0.074 177.370 177.300 -0.006 0.000 1.254 87 P CA -0.394 62.698 63.100 -0.013 0.000 0.795 87 P CB 0.645 32.345 31.700 -0.000 0.000 1.022 88 L N 1.744 122.967 121.223 0.000 0.000 2.467 88 L HA 0.081 4.417 4.340 -0.007 0.000 0.270 88 L C -1.114 175.770 176.870 0.023 0.000 1.205 88 L CA -1.231 53.609 54.840 -0.000 0.000 0.828 88 L CB -0.031 42.019 42.059 -0.016 0.000 1.101 88 L HN 0.365 nan 8.230 nan 0.000 0.479 89 P HA -0.156 nan 4.420 nan 0.000 0.216 89 P C 0.078 177.417 177.300 0.065 0.000 1.150 89 P CA 1.323 64.444 63.100 0.035 0.000 0.843 89 P CB 0.184 31.901 31.700 0.029 0.000 0.787 90 D N -2.241 118.227 120.400 0.113 0.000 2.643 90 D HA 0.268 4.904 4.640 -0.007 0.000 0.244 90 D C 1.387 177.836 176.300 0.248 0.000 1.257 90 D CA -0.130 53.975 54.000 0.176 0.000 0.831 90 D CB -0.137 40.813 40.800 0.251 0.000 1.043 90 D HN -0.027 nan 8.370 nan 0.000 0.488 91 A N 1.164 124.080 122.820 0.160 0.000 1.892 91 A HA -0.246 4.070 4.320 -0.007 0.000 0.218 91 A C 1.898 179.569 177.584 0.145 0.000 1.188 91 A CA 1.595 53.725 52.037 0.155 0.000 0.631 91 A CB -0.230 18.819 19.000 0.082 0.000 0.822 91 A HN 0.221 nan 8.150 nan 0.000 0.447 92 E N 0.277 120.530 120.200 0.088 0.000 2.478 92 E HA -0.070 4.276 4.350 -0.007 0.000 0.198 92 E C 0.874 177.497 176.600 0.038 0.000 1.046 92 E CA 1.056 57.492 56.400 0.060 0.000 0.870 92 E CB -0.479 29.240 29.700 0.031 0.000 0.818 92 E HN 0.522 nan 8.360 nan 0.000 0.527 93 D N 0.111 120.529 120.400 0.030 0.000 2.123 93 D HA -0.080 4.555 4.640 -0.007 0.000 0.200 93 D C 0.588 176.785 176.300 -0.172 0.000 0.976 93 D CA 0.891 54.823 54.000 -0.114 0.000 0.831 93 D CB -0.206 40.457 40.800 -0.228 0.000 0.974 93 D HN 0.376 nan 8.370 nan 0.000 0.469 94 W N 0.998 122.299 121.300 0.003 0.000 3.256 94 W HA 0.066 4.722 4.660 -0.006 0.000 0.269 94 W C 0.214 176.748 176.519 0.026 0.000 1.310 94 W CA -0.571 56.780 57.345 0.010 0.000 1.673 94 W CB 0.197 29.658 29.460 0.001 0.000 1.115 94 W HN -0.177 nan 8.180 nan 0.000 0.686 95 D N -0.170 120.341 120.400 0.185 0.000 2.339 95 D HA 0.359 4.995 4.640 -0.007 0.000 0.241 95 D C 1.149 177.504 176.300 0.092 0.000 1.183 95 D CA 0.863 54.943 54.000 0.134 0.000 0.859 95 D CB 0.709 41.567 40.800 0.097 0.000 1.067 95 D HN 0.187 nan 8.370 nan 0.000 0.484 96 G N 2.386 111.247 108.800 0.101 0.000 2.201 96 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.212 96 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.212 96 G C 0.216 175.161 174.900 0.076 0.000 0.994 96 G CA 0.021 45.166 45.100 0.075 0.000 0.644 96 G HN 0.592 nan 8.290 nan 0.000 0.508 97 V N 1.600 121.576 119.914 0.104 0.000 2.649 97 V HA 0.493 4.608 4.120 -0.007 0.000 0.292 97 V C 0.570 176.751 176.094 0.146 0.000 1.055 97 V CA 0.181 62.548 62.300 0.111 0.000 1.023 97 V CB 1.461 33.361 31.823 0.128 0.000 0.992 97 V HN 0.315 nan 8.190 nan 0.000 0.480 98 K N 2.763 123.237 120.400 0.124 0.000 2.203 98 K HA 0.670 4.985 4.320 -0.007 0.000 0.251 98 K C 0.553 177.233 176.600 0.134 0.000 0.944 98 K CA 0.036 56.394 56.287 0.119 0.000 0.829 98 K CB 1.761 34.311 32.500 0.083 0.000 1.125 98 K HN 0.965 nan 8.250 nan 0.000 0.430 99 G N 1.814 110.695 108.800 0.136 0.000 2.141 99 G HA2 -0.221 3.734 3.960 -0.007 0.000 0.195 99 G HA3 -0.221 3.734 3.960 -0.007 0.000 0.195 99 G C 0.328 175.313 174.900 0.142 0.000 1.012 99 G CA -0.256 44.916 45.100 0.120 0.000 0.696 99 G HN 0.623 nan 8.290 nan 0.000 0.508 100 K N -0.589 119.924 120.400 0.189 0.000 2.459 100 K HA 0.234 4.550 4.320 -0.007 0.000 0.193 100 K C 2.343 179.010 176.600 0.112 0.000 1.030 100 K CA 0.489 56.913 56.287 0.228 0.000 1.026 100 K CB 0.061 32.696 32.500 0.225 0.000 0.809 100 K HN 0.344 nan 8.250 nan 0.000 0.504 101 L N 2.537 123.817 121.223 0.094 0.000 2.129 101 L HA -0.258 4.077 4.340 -0.007 0.000 0.212 101 L C 2.333 179.160 176.870 -0.071 0.000 1.087 101 L CA 1.825 56.675 54.840 0.016 0.000 0.757 101 L CB -0.539 41.526 42.059 0.010 0.000 0.896 101 L HN 0.263 nan 8.230 nan 0.000 0.434 102 Q N -1.997 117.736 119.800 -0.111 0.000 2.291 102 Q HA -0.219 4.117 4.340 -0.007 0.000 0.206 102 Q C 1.017 176.867 176.000 -0.251 0.000 0.976 102 Q CA 2.055 57.736 55.803 -0.203 0.000 0.875 102 Q CB -0.627 27.947 28.738 -0.274 0.000 0.927 102 Q HN 0.662 nan 8.270 nan 0.000 0.450 103 H N -0.059 118.982 119.070 -0.048 0.000 2.517 103 H HA 0.269 4.821 4.556 -0.008 0.000 0.282 103 H C -0.425 174.851 175.328 -0.086 0.000 1.023 103 H CA -0.666 55.328 56.048 -0.090 0.000 1.169 103 H CB 0.484 30.129 29.762 -0.196 0.000 1.454 103 H HN 0.146 nan 8.280 nan 0.000 0.556 104 L N 2.221 123.450 121.223 0.009 0.000 2.462 104 L HA 0.097 4.432 4.340 -0.007 0.000 0.272 104 L C -0.231 176.681 176.870 0.070 0.000 1.166 104 L CA 0.146 54.994 54.840 0.014 0.000 0.880 104 L CB 0.568 42.591 42.059 -0.059 0.000 1.142 104 L HN 0.171 nan 8.230 nan 0.000 0.473 105 E N 5.328 125.599 120.200 0.119 0.000 2.179 105 E HA 0.405 4.751 4.350 -0.007 0.000 0.275 105 E C -0.739 176.022 176.600 0.269 0.000 0.945 105 E CA -0.867 55.612 56.400 0.130 0.000 0.792 105 E CB 1.842 31.580 29.700 0.063 0.000 1.125 105 E HN 0.536 nan 8.360 nan 0.000 0.397 106 R N 0.000 120.667 120.500 0.279 0.000 2.786 106 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 106 R CA 0.000 56.373 56.100 0.456 0.000 0.921 106 R CB 0.000 30.462 30.300 0.270 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535