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 1frk_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIDPDECI 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 0.000 177.635 177.584 0.084 0.000 1.274 1 A CA 0.000 52.098 52.037 0.102 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 F N 0.485 120.438 119.950 0.006 0.000 2.399 2 F HA 0.687 5.206 4.527 -0.014 0.000 0.328 2 F C 0.383 176.205 175.800 0.038 0.000 1.084 2 F CA -0.353 57.667 58.000 0.035 0.000 1.053 2 F CB 2.164 41.177 39.000 0.023 0.000 1.209 2 F HN 0.380 nan 8.300 nan 0.000 0.502 3 V N 2.945 122.983 119.914 0.208 0.000 2.656 3 V HA 0.423 4.536 4.120 -0.013 0.000 0.307 3 V C -0.812 175.424 176.094 0.236 0.000 1.051 3 V CA -0.974 61.440 62.300 0.189 0.000 0.893 3 V CB 1.958 33.882 31.823 0.168 0.000 0.999 3 V HN 0.440 nan 8.190 nan 0.000 0.426 4 V N 4.307 124.342 119.914 0.202 0.000 2.465 4 V HA 0.547 4.659 4.120 -0.013 0.000 0.279 4 V C 0.726 176.946 176.094 0.210 0.000 1.045 4 V CA 0.048 62.456 62.300 0.180 0.000 0.938 4 V CB 1.402 33.239 31.823 0.024 0.000 0.986 4 V HN 1.112 nan 8.190 nan 0.000 0.467 5 T N -0.073 114.530 114.554 0.082 0.000 2.797 5 T HA 0.288 4.631 4.350 -0.013 0.000 0.267 5 T C 0.927 175.317 174.700 -0.517 0.000 0.986 5 T CA 0.101 61.903 62.100 -0.497 0.000 0.999 5 T CB 0.814 69.514 68.868 -0.280 0.000 1.508 5 T HN 0.498 nan 8.240 nan 0.000 0.595 6 D N 0.180 120.079 120.400 -0.836 0.000 2.158 6 D HA -0.160 4.473 4.640 -0.013 0.000 0.197 6 D C 1.836 178.136 176.300 -0.000 0.000 0.995 6 D CA 1.237 55.037 54.000 -0.333 0.000 0.846 6 D CB -0.261 40.483 40.800 -0.094 0.000 0.941 6 D HN 0.523 nan 8.370 nan 0.000 0.456 7 N N -0.794 117.944 118.700 0.063 0.000 2.512 7 N HA -0.091 4.642 4.740 -0.013 0.000 0.183 7 N C 1.410 177.024 175.510 0.175 0.000 1.073 7 N CA 0.379 53.509 53.050 0.135 0.000 0.911 7 N CB -0.403 38.171 38.487 0.144 0.000 0.964 7 N HN 0.327 nan 8.380 nan 0.000 0.447 8 C N 0.005 119.441 119.300 0.227 0.000 2.435 8 C HA 0.173 4.626 4.460 -0.013 0.000 0.279 8 C C 0.996 176.152 174.990 0.277 0.000 1.321 8 C CA -0.382 58.802 59.018 0.275 0.000 1.752 8 C CB -1.120 26.826 27.740 0.343 0.000 1.959 8 C HN 0.311 nan 8.230 nan 0.000 0.500 9 I N 2.402 123.142 120.570 0.282 0.000 2.752 9 I HA 0.024 4.187 4.170 -0.013 0.000 0.289 9 I C 1.083 177.178 176.117 -0.037 0.000 1.197 9 I CA 0.736 62.110 61.300 0.124 0.000 1.432 9 I CB 0.250 38.232 38.000 -0.031 0.000 1.359 9 I HN 0.419 nan 8.210 nan 0.000 0.571 10 K N 2.500 122.820 120.400 -0.134 0.000 3.193 10 K HA -0.239 4.073 4.320 -0.013 0.000 0.294 10 K C 0.534 177.017 176.600 -0.194 0.000 1.185 10 K CA 0.865 56.969 56.287 -0.306 0.000 0.866 10 K CB -1.829 30.180 32.500 -0.819 0.000 1.227 10 K HN 0.771 nan 8.250 nan 0.000 0.467 11 C N -0.092 119.125 119.300 -0.138 0.000 2.503 11 C HA 0.110 4.562 4.460 -0.013 0.000 0.344 11 C C 1.062 175.831 174.990 -0.368 0.000 1.610 11 C CA 0.096 58.927 59.018 -0.312 0.000 2.351 11 C CB 0.099 27.706 27.740 -0.222 0.000 2.044 11 C HN 0.589 nan 8.230 nan 0.000 0.680 12 K N 0.439 120.750 120.400 -0.149 0.000 3.730 12 K HA -0.242 4.071 4.320 -0.013 0.000 0.276 12 K C -0.063 176.476 176.600 -0.102 0.000 0.904 12 K CA 0.121 56.361 56.287 -0.077 0.000 0.741 12 K CB -1.132 31.329 32.500 -0.065 0.000 1.542 12 K HN 0.701 nan 8.250 nan 0.000 0.446 13 Y N 0.207 120.487 120.300 -0.032 0.000 2.293 13 Y HA -0.209 4.333 4.550 -0.013 0.000 0.291 13 Y C 2.174 178.024 175.900 -0.085 0.000 1.137 13 Y CA 1.854 59.925 58.100 -0.048 0.000 1.202 13 Y CB -0.040 38.395 38.460 -0.043 0.000 0.990 13 Y HN 0.744 nan 8.280 nan 0.000 0.537 14 T N -3.944 110.629 114.554 0.033 0.000 6.387 14 T HA -0.337 4.006 4.350 -0.013 0.000 0.290 14 T C 0.831 175.446 174.700 -0.141 0.000 1.901 14 T CA 0.981 63.018 62.100 -0.105 0.000 3.035 14 T CB -1.970 66.838 68.868 -0.101 0.000 1.917 14 T HN 0.467 nan 8.240 nan 0.000 1.121 15 D N 0.903 121.248 120.400 -0.092 0.000 2.190 15 D HA -0.132 4.500 4.640 -0.013 0.000 0.200 15 D C 2.601 178.786 176.300 -0.192 0.000 0.992 15 D CA 1.861 55.786 54.000 -0.124 0.000 0.854 15 D CB -0.554 40.177 40.800 -0.114 0.000 0.936 15 D HN 1.003 nan 8.370 nan 0.000 0.462 16 C N 0.525 119.655 119.300 -0.283 0.000 2.411 16 C HA -0.074 4.378 4.460 -0.013 0.000 0.279 16 C C 2.889 177.551 174.990 -0.547 0.000 1.288 16 C CA 0.677 59.450 59.018 -0.407 0.000 1.764 16 C CB -1.548 25.856 27.740 -0.561 0.000 1.974 16 C HN 0.260 nan 8.230 nan 0.000 0.498 17 V N -0.001 119.548 119.914 -0.609 0.000 2.759 17 V HA -0.106 4.007 4.120 -0.013 0.000 0.256 17 V C 2.401 178.397 176.094 -0.164 0.000 1.080 17 V CA 2.343 64.394 62.300 -0.415 0.000 1.101 17 V CB -1.048 30.590 31.823 -0.308 0.000 0.698 17 V HN 0.524 nan 8.190 nan 0.000 0.477 18 E N 0.364 120.476 120.200 -0.145 0.000 2.110 18 E HA -0.122 4.221 4.350 -0.013 0.000 0.193 18 E C 2.020 178.585 176.600 -0.057 0.000 0.988 18 E CA 1.652 58.001 56.400 -0.085 0.000 0.804 18 E CB -0.212 29.440 29.700 -0.079 0.000 0.745 18 E HN 0.494 nan 8.360 nan 0.000 0.458 19 V N -0.398 119.479 119.914 -0.060 0.000 3.608 19 V HA 0.039 4.152 4.120 -0.013 0.000 0.269 19 V C 0.363 176.454 176.094 -0.005 0.000 1.245 19 V CA 0.023 62.301 62.300 -0.038 0.000 1.138 19 V CB 0.119 31.909 31.823 -0.055 0.000 0.841 19 V HN 0.340 nan 8.190 nan 0.000 0.451 20 C N 3.962 123.286 119.300 0.040 0.000 2.624 20 C HA 0.268 4.720 4.460 -0.013 0.000 0.397 20 C C 0.188 175.203 174.990 0.040 0.000 1.331 20 C CA -1.012 58.062 59.018 0.093 0.000 1.716 20 C CB 0.376 28.267 27.740 0.250 0.000 2.452 20 C HN 0.496 nan 8.230 nan 0.000 0.586 21 P HA -0.071 nan 4.420 nan 0.000 0.223 21 P C 0.878 178.185 177.300 0.012 0.000 1.151 21 P CA 1.595 64.699 63.100 0.006 0.000 0.787 21 P CB -0.097 31.602 31.700 -0.003 0.000 0.788 22 V N -5.129 114.795 119.914 0.018 0.000 3.528 22 V HA 0.308 4.420 4.120 -0.013 0.000 0.294 22 V C -0.195 175.911 176.094 0.021 0.000 1.404 22 V CA -0.198 62.112 62.300 0.017 0.000 1.065 22 V CB -1.013 30.819 31.823 0.015 0.000 0.904 22 V HN -0.104 nan 8.190 nan 0.000 0.435 23 D N 1.389 121.807 120.400 0.031 0.000 2.737 23 D HA -0.184 4.448 4.640 -0.013 0.000 0.238 23 D C 0.651 176.933 176.300 -0.029 0.000 1.157 23 D CA 1.255 55.268 54.000 0.022 0.000 0.694 23 D CB -1.360 39.434 40.800 -0.010 0.000 1.021 23 D HN 0.950 nan 8.370 nan 0.000 0.420 24 C N -0.879 118.405 119.300 -0.026 0.000 2.470 24 C HA 0.565 5.018 4.460 -0.013 0.000 0.311 24 C C 0.448 175.336 174.990 -0.170 0.000 1.387 24 C CA -1.055 57.940 59.018 -0.038 0.000 1.783 24 C CB -1.445 26.288 27.740 -0.012 0.000 2.416 24 C HN 0.149 nan 8.230 nan 0.000 0.558 25 F N 1.086 120.942 119.950 -0.158 0.000 2.421 25 F HA 0.632 5.153 4.527 -0.011 0.000 0.337 25 F C -0.000 175.581 175.800 -0.365 0.000 1.105 25 F CA -0.400 57.540 58.000 -0.100 0.000 1.049 25 F CB 0.976 39.923 39.000 -0.088 0.000 1.139 25 F HN 0.180 nan 8.300 nan 0.000 0.479 26 Y N 0.966 121.411 120.300 0.241 0.000 2.425 26 Y HA 0.330 4.877 4.550 -0.005 0.000 0.344 26 Y C -0.308 175.755 175.900 0.272 0.000 0.969 26 Y CA -1.065 57.180 58.100 0.241 0.000 1.052 26 Y CB 1.885 40.497 38.460 0.253 0.000 1.215 26 Y HN 0.474 nan 8.280 nan 0.000 0.451 27 E N 1.683 122.017 120.200 0.222 0.000 2.151 27 E HA 0.605 4.947 4.350 -0.013 0.000 0.275 27 E C -0.544 175.692 176.600 -0.607 0.000 0.936 27 E CA -0.506 55.841 56.400 -0.087 0.000 0.777 27 E CB 1.147 30.788 29.700 -0.099 0.000 1.108 27 E HN 0.907 nan 8.360 nan 0.000 0.401 28 G N 3.588 111.690 108.800 -1.164 0.000 2.644 28 G HA2 0.338 4.291 3.960 -0.013 0.000 0.307 28 G HA3 0.338 4.291 3.960 -0.013 0.000 0.307 28 G C -2.115 172.352 174.900 -0.720 0.000 1.250 28 G CA -1.421 42.561 45.100 -1.864 0.000 0.996 28 G HN 0.364 nan 8.290 nan 0.000 0.489 29 P HA -0.105 nan 4.420 nan 0.000 0.216 29 P C 0.797 178.011 177.300 -0.143 0.000 1.153 29 P CA 1.659 64.632 63.100 -0.211 0.000 0.858 29 P CB 0.234 31.867 31.700 -0.111 0.000 0.789 30 N N -3.294 115.357 118.700 -0.081 0.000 2.387 30 N HA 0.175 4.908 4.740 -0.013 0.000 0.259 30 N C -0.751 174.848 175.510 0.149 0.000 1.369 30 N CA -0.509 52.530 53.050 -0.018 0.000 0.867 30 N CB -0.324 38.129 38.487 -0.057 0.000 1.341 30 N HN 0.031 nan 8.380 nan 0.000 0.495 31 F N 0.204 120.116 119.950 -0.064 0.000 2.703 31 F HA 0.560 5.078 4.527 -0.015 0.000 0.308 31 F C -2.089 173.774 175.800 0.104 0.000 1.126 31 F CA -1.091 56.962 58.000 0.089 0.000 0.959 31 F CB 1.137 40.302 39.000 0.276 0.000 1.297 31 F HN -0.120 nan 8.300 nan 0.000 0.441 32 L N 4.671 125.741 121.223 -0.256 0.000 2.333 32 L HA 0.872 5.204 4.340 -0.013 0.000 0.269 32 L C -0.780 175.909 176.870 -0.302 0.000 1.010 32 L CA -1.323 53.450 54.840 -0.112 0.000 0.818 32 L CB 1.921 44.007 42.059 0.045 0.000 1.306 32 L HN 0.586 nan 8.230 nan 0.000 0.430 33 V N -0.579 119.402 119.914 0.111 0.000 3.001 33 V HA 0.595 4.707 4.120 -0.013 0.000 0.314 33 V C -0.486 175.666 176.094 0.097 0.000 1.099 33 V CA -0.804 61.530 62.300 0.057 0.000 0.989 33 V CB 2.358 34.256 31.823 0.125 0.000 1.040 33 V HN 0.550 nan 8.190 nan 0.000 0.434 34 I N 2.183 122.727 120.570 -0.043 0.000 2.359 34 I HA 0.338 4.500 4.170 -0.013 0.000 0.294 34 I C -0.161 175.938 176.117 -0.030 0.000 0.987 34 I CA -0.193 60.983 61.300 -0.206 0.000 1.225 34 I CB 1.388 39.218 38.000 -0.283 0.000 1.366 34 I HN 0.755 nan 8.210 nan 0.000 0.466 35 D N 9.365 129.792 120.400 0.044 0.000 2.358 35 D HA 0.081 4.714 4.640 -0.013 0.000 0.258 35 D C -1.550 174.744 176.300 -0.010 0.000 1.223 35 D CA -1.837 52.163 54.000 -0.000 0.000 0.886 35 D CB 1.569 42.379 40.800 0.017 0.000 1.120 35 D HN 0.260 nan 8.370 nan 0.000 0.482 36 P HA -0.077 nan 4.420 nan 0.000 0.220 36 P C 0.508 177.811 177.300 0.004 0.000 1.152 36 P CA 0.640 63.740 63.100 0.001 0.000 0.812 36 P CB 0.600 32.299 31.700 -0.002 0.000 0.792 37 D N 0.441 120.837 120.400 -0.006 0.000 2.183 37 D HA -0.100 4.532 4.640 -0.013 0.000 0.203 37 D C 1.920 178.228 176.300 0.013 0.000 0.969 37 D CA 1.018 55.019 54.000 0.000 0.000 0.842 37 D CB -0.254 40.540 40.800 -0.010 0.000 0.957 37 D HN 0.371 nan 8.370 nan 0.000 0.484 38 E N -0.050 120.163 120.200 0.022 0.000 2.170 38 E HA -0.015 4.328 4.350 -0.013 0.000 0.191 38 E C 0.876 177.490 176.600 0.023 0.000 0.981 38 E CA -0.076 56.345 56.400 0.034 0.000 0.830 38 E CB 0.188 29.928 29.700 0.067 0.000 0.775 38 E HN 0.099 nan 8.360 nan 0.000 0.470 39 C N 1.946 121.255 119.300 0.014 0.000 2.596 39 C HA 0.002 4.454 4.460 -0.013 0.000 0.414 39 C C 1.677 176.688 174.990 0.036 0.000 1.396 39 C CA -0.238 58.787 59.018 0.012 0.000 1.698 39 C CB -0.691 27.068 27.740 0.032 0.000 2.572 39 C HN 0.458 nan 8.230 nan 0.000 0.604 40 I N 1.603 122.190 120.570 0.028 0.000 3.904 40 I HA 0.285 4.447 4.170 -0.013 0.000 0.333 40 I C 0.444 176.598 176.117 0.062 0.000 1.361 40 I CA 0.109 61.431 61.300 0.037 0.000 1.116 40 I CB -0.491 37.521 38.000 0.018 0.000 1.028 40 I HN 0.612 nan 8.210 nan 0.000 0.398 41 D N 1.707 122.174 120.400 0.112 0.000 2.837 41 D HA -0.221 4.411 4.640 -0.013 0.000 0.230 41 D C 1.536 177.883 176.300 0.079 0.000 1.152 41 D CA 1.174 55.310 54.000 0.227 0.000 0.736 41 D CB -1.258 39.704 40.800 0.269 0.000 1.084 41 D HN 0.830 nan 8.370 nan 0.000 0.429 42 C N -1.253 118.010 119.300 -0.061 0.000 2.437 42 C HA 0.427 4.879 4.460 -0.013 0.000 0.283 42 C C 2.085 176.961 174.990 -0.190 0.000 1.424 42 C CA 0.931 59.896 59.018 -0.090 0.000 1.782 42 C CB -0.536 27.155 27.740 -0.082 0.000 1.833 42 C HN 0.980 nan 8.230 nan 0.000 0.532 43 A N -0.228 122.284 122.820 -0.513 0.000 2.945 43 A HA -0.211 4.102 4.320 -0.013 0.000 0.263 43 A C 1.075 178.417 177.584 -0.402 0.000 1.293 43 A CA 1.306 52.889 52.037 -0.755 0.000 0.944 43 A CB -2.112 16.775 19.000 -0.189 0.000 1.093 43 A HN 0.649 nan 8.150 nan 0.000 0.786 44 L N -0.417 120.641 121.223 -0.275 0.000 2.275 44 L HA -0.126 4.206 4.340 -0.013 0.000 0.215 44 L C 2.737 179.528 176.870 -0.132 0.000 1.119 44 L CA 2.257 57.005 54.840 -0.154 0.000 0.790 44 L CB -1.093 40.906 42.059 -0.101 0.000 0.919 44 L HN 1.046 nan 8.230 nan 0.000 0.443 45 C N -1.603 117.606 119.300 -0.152 0.000 2.464 45 C HA 0.006 4.458 4.460 -0.013 0.000 0.278 45 C C 2.362 177.313 174.990 -0.065 0.000 1.375 45 C CA 0.289 59.270 59.018 -0.060 0.000 1.761 45 C CB -1.222 26.584 27.740 0.109 0.000 1.944 45 C HN 0.674 nan 8.230 nan 0.000 0.509 46 E N 2.482 122.621 120.200 -0.102 0.000 2.285 46 E HA 0.015 4.358 4.350 -0.013 0.000 0.194 46 E C -0.743 175.820 176.600 -0.062 0.000 0.997 46 E CA 0.701 57.076 56.400 -0.042 0.000 0.845 46 E CB -1.318 28.410 29.700 0.047 0.000 0.782 46 E HN 0.453 nan 8.360 nan 0.000 0.491 47 P HA -0.088 nan 4.420 nan 0.000 0.223 47 P C 0.815 178.069 177.300 -0.077 0.000 1.151 47 P CA 0.944 64.006 63.100 -0.063 0.000 0.787 47 P CB 0.191 31.859 31.700 -0.053 0.000 0.788 48 E N -1.164 118.987 120.200 -0.083 0.000 2.371 48 E HA -0.029 4.313 4.350 -0.013 0.000 0.194 48 E C 0.526 177.056 176.600 -0.117 0.000 1.012 48 E CA 0.122 56.462 56.400 -0.099 0.000 0.860 48 E CB -0.838 28.801 29.700 -0.102 0.000 0.811 48 E HN 0.170 nan 8.360 nan 0.000 0.502 49 C N 3.320 122.561 119.300 -0.099 0.000 2.624 49 C HA 0.132 4.585 4.460 -0.013 0.000 0.397 49 C C -1.155 173.748 174.990 -0.146 0.000 1.331 49 C CA -1.558 57.404 59.018 -0.095 0.000 1.716 49 C CB 0.083 27.799 27.740 -0.039 0.000 2.452 49 C HN 0.081 nan 8.230 nan 0.000 0.586 50 P HA -0.029 nan 4.420 nan 0.000 0.218 50 P C 1.160 178.338 177.300 -0.203 0.000 1.149 50 P CA 1.566 64.428 63.100 -0.398 0.000 0.817 50 P CB 0.066 31.216 31.700 -0.916 0.000 0.785 51 A N -0.897 121.909 122.820 -0.025 0.000 2.235 51 A HA -0.066 4.246 4.320 -0.013 0.000 0.208 51 A C 0.775 178.399 177.584 0.066 0.000 1.172 51 A CA 0.359 52.479 52.037 0.140 0.000 0.786 51 A CB -0.872 18.305 19.000 0.294 0.000 0.804 51 A HN 0.018 nan 8.150 nan 0.000 0.479 52 Q N -2.221 117.574 119.800 -0.009 0.000 2.416 52 Q HA -0.285 4.048 4.340 -0.013 0.000 0.319 52 Q C 0.958 176.912 176.000 -0.076 0.000 1.318 52 Q CA 0.826 56.591 55.803 -0.063 0.000 0.915 52 Q CB -2.188 26.520 28.738 -0.050 0.000 1.184 52 Q HN 0.855 nan 8.270 nan 0.000 0.444 53 A N -0.781 122.033 122.820 -0.010 0.000 2.238 53 A HA 0.222 4.535 4.320 -0.013 0.000 0.210 53 A C 0.921 178.526 177.584 0.033 0.000 1.179 53 A CA 0.003 52.083 52.037 0.071 0.000 0.827 53 A CB 0.504 19.584 19.000 0.134 0.000 0.856 53 A HN 0.376 nan 8.150 nan 0.000 0.488 54 I N 0.010 120.514 120.570 -0.109 0.000 2.385 54 I HA 0.453 4.616 4.170 -0.013 0.000 0.294 54 I C -1.019 174.924 176.117 -0.290 0.000 0.988 54 I CA -0.337 60.960 61.300 -0.005 0.000 1.265 54 I CB 1.222 39.300 38.000 0.130 0.000 1.388 54 I HN 0.092 nan 8.210 nan 0.000 0.480 55 F N 2.760 122.805 119.950 0.157 0.000 2.588 55 F HA 0.285 4.804 4.527 -0.013 0.000 0.310 55 F C 0.528 176.186 175.800 -0.237 0.000 1.082 55 F CA -0.742 57.275 58.000 0.029 0.000 0.929 55 F CB 1.936 40.922 39.000 -0.023 0.000 1.254 55 F HN 0.267 nan 8.300 nan 0.000 0.455 56 S N 1.347 116.782 115.700 -0.440 0.000 2.552 56 S HA -0.035 4.428 4.470 -0.013 0.000 0.289 56 S C 1.402 175.802 174.600 -0.333 0.000 1.304 56 S CA -0.053 57.555 58.200 -0.988 0.000 1.063 56 S CB 0.515 63.313 63.200 -0.670 0.000 0.848 56 S HN 0.867 nan 8.310 nan 0.000 0.499 57 E N 2.659 122.688 120.200 -0.285 0.000 2.114 57 E HA -0.277 4.065 4.350 -0.013 0.000 0.199 57 E C 0.947 177.499 176.600 -0.081 0.000 1.008 57 E CA 2.202 58.536 56.400 -0.110 0.000 0.810 57 E CB -0.193 29.452 29.700 -0.091 0.000 0.739 57 E HN 0.947 nan 8.360 nan 0.000 0.456 58 D N -1.081 119.260 120.400 -0.099 0.000 2.363 58 D HA -0.070 4.562 4.640 -0.013 0.000 0.226 58 D C 0.804 177.076 176.300 -0.046 0.000 1.020 58 D CA 0.505 54.468 54.000 -0.062 0.000 0.892 58 D CB 0.154 40.922 40.800 -0.054 0.000 0.900 58 D HN 0.278 nan 8.370 nan 0.000 0.531 59 E N -0.050 120.126 120.200 -0.040 0.000 2.630 59 E HA 0.132 4.474 4.350 -0.013 0.000 0.218 59 E C -0.344 176.201 176.600 -0.091 0.000 0.977 59 E CA -0.253 56.148 56.400 0.001 0.000 1.038 59 E CB 1.374 31.137 29.700 0.105 0.000 1.051 59 E HN 0.078 nan 8.360 nan 0.000 0.487 60 V N 3.873 123.693 119.914 -0.157 0.000 2.540 60 V HA 0.006 4.119 4.120 -0.013 0.000 0.297 60 V C -2.012 173.879 176.094 -0.339 0.000 1.024 60 V CA -0.874 61.212 62.300 -0.357 0.000 1.105 60 V CB 0.103 31.847 31.823 -0.131 0.000 0.938 60 V HN 0.033 nan 8.190 nan 0.000 0.482 61 P HA -0.013 nan 4.420 nan 0.000 0.267 61 P C 0.994 178.215 177.300 -0.132 0.000 1.201 61 P CA 0.006 62.951 63.100 -0.257 0.000 0.775 61 P CB 0.512 32.055 31.700 -0.263 0.000 0.854 62 E N 2.434 122.587 120.200 -0.077 0.000 2.097 62 E HA -0.272 4.071 4.350 -0.013 0.000 0.196 62 E C 0.889 177.477 176.600 -0.020 0.000 1.000 62 E CA 1.876 58.252 56.400 -0.041 0.000 0.804 62 E CB -0.280 29.403 29.700 -0.028 0.000 0.740 62 E HN 0.531 nan 8.360 nan 0.000 0.454 63 D N -1.046 119.345 120.400 -0.015 0.000 2.352 63 D HA -0.110 4.523 4.640 -0.013 0.000 0.232 63 D C 1.364 177.699 176.300 0.059 0.000 1.055 63 D CA 0.278 54.287 54.000 0.015 0.000 0.891 63 D CB -0.207 40.605 40.800 0.020 0.000 0.897 63 D HN 0.261 nan 8.370 nan 0.000 0.529 64 M N -0.244 119.393 119.600 0.061 0.000 2.416 64 M HA 0.107 4.580 4.480 -0.013 0.000 0.337 64 M C 1.025 177.457 176.300 0.219 0.000 1.074 64 M CA -0.304 55.124 55.300 0.215 0.000 0.968 64 M CB 0.934 33.582 32.600 0.080 0.000 1.472 64 M HN -0.200 nan 8.290 nan 0.000 0.539 65 Q N 1.007 120.854 119.800 0.079 0.000 2.248 65 Q HA -0.192 4.140 4.340 -0.013 0.000 0.208 65 Q C 1.206 177.230 176.000 0.040 0.000 0.984 65 Q CA 1.599 57.429 55.803 0.044 0.000 0.875 65 Q CB -0.130 28.609 28.738 0.002 0.000 0.910 65 Q HN 0.591 nan 8.270 nan 0.000 0.433 66 E N -0.311 119.885 120.200 -0.005 0.000 2.204 66 E HA -0.119 4.224 4.350 -0.013 0.000 0.194 66 E C 1.528 178.038 176.600 -0.149 0.000 0.989 66 E CA 0.664 56.985 56.400 -0.132 0.000 0.824 66 E CB -0.670 28.856 29.700 -0.290 0.000 0.756 66 E HN 0.315 nan 8.360 nan 0.000 0.477 67 F N 0.630 120.597 119.950 0.029 0.000 2.365 67 F HA 0.012 4.532 4.527 -0.011 0.000 0.300 67 F C 1.859 177.707 175.800 0.080 0.000 1.090 67 F CA 0.611 58.663 58.000 0.088 0.000 1.408 67 F CB -0.268 38.818 39.000 0.143 0.000 1.060 67 F HN -0.027 nan 8.300 nan 0.000 0.534 68 I N -0.383 120.298 120.570 0.185 0.000 2.113 68 I HA -0.345 3.818 4.170 -0.013 0.000 0.238 68 I C 2.593 178.744 176.117 0.057 0.000 1.070 68 I CA 1.666 63.030 61.300 0.106 0.000 1.332 68 I CB -0.634 37.400 38.000 0.056 0.000 1.044 68 I HN 0.155 nan 8.210 nan 0.000 0.402 69 Q N 0.970 120.778 119.800 0.013 0.000 2.119 69 Q HA -0.173 4.159 4.340 -0.013 0.000 0.201 69 Q C 2.434 178.415 176.000 -0.032 0.000 0.972 69 Q CA 1.173 56.963 55.803 -0.021 0.000 0.847 69 Q CB 0.077 28.789 28.738 -0.044 0.000 0.903 69 Q HN 0.524 nan 8.270 nan 0.000 0.433 70 L N 0.802 122.006 121.223 -0.031 0.000 2.042 70 L HA -0.243 4.089 4.340 -0.013 0.000 0.210 70 L C 2.081 178.969 176.870 0.029 0.000 1.076 70 L CA 1.401 56.222 54.840 -0.031 0.000 0.749 70 L CB -0.536 41.498 42.059 -0.041 0.000 0.893 70 L HN 0.433 nan 8.230 nan 0.000 0.432 71 N N -0.429 118.340 118.700 0.114 0.000 2.120 71 N HA -0.188 4.544 4.740 -0.013 0.000 0.188 71 N C 1.790 177.292 175.510 -0.013 0.000 1.024 71 N CA 1.351 54.454 53.050 0.088 0.000 0.852 71 N CB 0.003 38.561 38.487 0.119 0.000 1.003 71 N HN 0.355 nan 8.380 nan 0.000 0.424 72 A N 2.003 124.809 122.820 -0.024 0.000 1.858 72 A HA -0.147 4.166 4.320 -0.013 0.000 0.216 72 A C 2.079 179.599 177.584 -0.107 0.000 1.190 72 A CA 1.219 53.220 52.037 -0.061 0.000 0.617 72 A CB -0.318 18.655 19.000 -0.045 0.000 0.827 72 A HN 0.207 nan 8.150 nan 0.000 0.443 73 E N 0.083 120.214 120.200 -0.115 0.000 2.047 73 E HA -0.127 4.216 4.350 -0.013 0.000 0.191 73 E C 2.015 178.475 176.600 -0.234 0.000 0.987 73 E CA 1.069 57.378 56.400 -0.153 0.000 0.799 73 E CB -0.436 29.178 29.700 -0.143 0.000 0.752 73 E HN 0.661 nan 8.360 nan 0.000 0.449 74 L N 0.536 121.570 121.223 -0.314 0.000 2.376 74 L HA -0.011 4.321 4.340 -0.013 0.000 0.219 74 L C 2.401 179.016 176.870 -0.425 0.000 1.133 74 L CA 0.541 55.026 54.840 -0.592 0.000 0.816 74 L CB -0.356 41.105 42.059 -0.996 0.000 0.933 74 L HN 0.031 nan 8.230 nan 0.000 0.449 75 A N -0.454 122.212 122.820 -0.257 0.000 2.067 75 A HA -0.133 4.179 4.320 -0.013 0.000 0.219 75 A C 2.153 179.487 177.584 -0.416 0.000 1.158 75 A CA 1.117 52.965 52.037 -0.316 0.000 0.661 75 A CB -0.166 18.635 19.000 -0.332 0.000 0.801 75 A HN 0.286 nan 8.150 nan 0.000 0.452 76 E N -0.468 119.568 120.200 -0.274 0.000 2.299 76 E HA -0.047 4.295 4.350 -0.013 0.000 0.193 76 E C 1.852 178.371 176.600 -0.136 0.000 0.998 76 E CA 1.478 57.757 56.400 -0.202 0.000 0.851 76 E CB 0.194 29.805 29.700 -0.149 0.000 0.795 76 E HN 0.660 nan 8.360 nan 0.000 0.492 77 V N -4.202 115.637 119.914 -0.125 0.000 3.612 77 V HA 0.255 4.367 4.120 -0.013 0.000 0.268 77 V C 0.513 176.711 176.094 0.173 0.000 1.365 77 V CA -0.489 61.801 62.300 -0.016 0.000 1.044 77 V CB 0.036 31.812 31.823 -0.079 0.000 0.820 77 V HN -0.060 nan 8.190 nan 0.000 0.444 78 W N 2.581 123.911 121.300 0.049 0.000 2.375 78 W HA 0.626 5.282 4.660 -0.007 0.000 0.336 78 W C -2.400 174.258 176.519 0.232 0.000 1.160 78 W CA -2.825 54.598 57.345 0.130 0.000 1.266 78 W CB 0.267 29.826 29.460 0.164 0.000 1.195 78 W HN 0.050 nan 8.180 nan 0.000 0.599 79 P HA -0.028 nan 4.420 nan 0.000 0.275 79 P C -0.130 177.319 177.300 0.250 0.000 1.227 79 P CA -0.136 63.135 63.100 0.284 0.000 0.781 79 P CB 0.744 32.523 31.700 0.132 0.000 0.906 80 N N 2.523 121.301 118.700 0.130 0.000 2.412 80 N HA 0.057 4.789 4.740 -0.013 0.000 0.258 80 N C -0.446 174.961 175.510 -0.171 0.000 1.236 80 N CA -0.172 52.696 53.050 -0.304 0.000 0.882 80 N CB 0.275 38.619 38.487 -0.238 0.000 1.066 80 N HN 0.429 nan 8.380 nan 0.000 0.465 81 I N 3.108 123.562 120.570 -0.194 0.000 2.404 81 I HA 0.170 4.333 4.170 -0.013 0.000 0.293 81 I C 0.881 176.946 176.117 -0.087 0.000 0.992 81 I CA -0.316 60.925 61.300 -0.097 0.000 1.149 81 I CB 1.544 39.504 38.000 -0.067 0.000 1.315 81 I HN 0.688 nan 8.210 nan 0.000 0.446 82 T N 1.671 116.184 114.554 -0.068 0.000 3.004 82 T HA 0.358 4.700 4.350 -0.013 0.000 0.266 82 T C 0.247 174.915 174.700 -0.054 0.000 0.986 82 T CA -0.231 61.837 62.100 -0.052 0.000 0.902 82 T CB 0.082 68.925 68.868 -0.041 0.000 1.118 82 T HN 0.588 nan 8.240 nan 0.000 0.522 83 E N 1.663 121.828 120.200 -0.059 0.000 2.176 83 E HA 0.359 4.702 4.350 -0.013 0.000 0.267 83 E C -0.824 175.734 176.600 -0.070 0.000 0.893 83 E CA -0.843 55.523 56.400 -0.057 0.000 0.761 83 E CB 2.301 31.975 29.700 -0.044 0.000 1.133 83 E HN 0.185 nan 8.360 nan 0.000 0.409 84 K N 3.232 123.587 120.400 -0.075 0.000 2.518 84 K HA -0.066 4.246 4.320 -0.013 0.000 0.276 84 K C 0.030 176.596 176.600 -0.055 0.000 0.974 84 K CA 0.794 57.035 56.287 -0.076 0.000 0.986 84 K CB 0.518 32.979 32.500 -0.065 0.000 0.901 84 K HN 0.566 nan 8.250 nan 0.000 0.497 85 K N 1.886 122.256 120.400 -0.050 0.000 2.213 85 K HA 0.279 4.591 4.320 -0.013 0.000 0.254 85 K C -0.996 175.590 176.600 -0.024 0.000 1.062 85 K CA -0.922 55.342 56.287 -0.038 0.000 0.884 85 K CB 0.625 33.097 32.500 -0.046 0.000 1.437 85 K HN 0.386 nan 8.250 nan 0.000 0.464 86 D N 1.959 122.347 120.400 -0.021 0.000 2.372 86 D HA 0.245 4.878 4.640 -0.013 0.000 0.243 86 D C -2.109 174.182 176.300 -0.015 0.000 1.121 86 D CA -0.818 53.177 54.000 -0.008 0.000 0.898 86 D CB 1.042 41.835 40.800 -0.011 0.000 1.202 86 D HN 0.224 nan 8.370 nan 0.000 0.428 87 P HA 0.067 nan 4.420 nan 0.000 0.269 87 P C 0.056 177.301 177.300 -0.092 0.000 1.215 87 P CA -0.264 62.799 63.100 -0.061 0.000 0.780 87 P CB 0.648 32.337 31.700 -0.019 0.000 0.898 88 L N 4.084 125.222 121.223 -0.141 0.000 2.529 88 L HA -0.044 4.289 4.340 -0.013 0.000 0.287 88 L C -1.049 175.779 176.870 -0.070 0.000 1.241 88 L CA -0.867 53.911 54.840 -0.104 0.000 0.857 88 L CB -0.131 41.851 42.059 -0.128 0.000 1.113 88 L HN 0.412 nan 8.230 nan 0.000 0.504 89 P HA -0.131 nan 4.420 nan 0.000 0.215 89 P C 0.147 177.458 177.300 0.017 0.000 1.153 89 P CA 1.190 64.288 63.100 -0.005 0.000 0.853 89 P CB 0.195 31.897 31.700 0.003 0.000 0.788 90 D N -1.823 118.606 120.400 0.048 0.000 2.491 90 D HA 0.248 4.880 4.640 -0.013 0.000 0.228 90 D C 1.512 177.894 176.300 0.136 0.000 1.183 90 D CA -0.068 53.995 54.000 0.104 0.000 0.827 90 D CB -0.499 40.413 40.800 0.186 0.000 0.989 90 D HN -0.017 nan 8.370 nan 0.000 0.494 91 A N 0.798 123.628 122.820 0.017 0.000 1.978 91 A HA -0.222 4.090 4.320 -0.013 0.000 0.220 91 A C 1.814 179.413 177.584 0.025 0.000 1.170 91 A CA 1.402 53.393 52.037 -0.078 0.000 0.636 91 A CB -0.170 18.586 19.000 -0.407 0.000 0.810 91 A HN 0.243 nan 8.150 nan 0.000 0.448 92 E N 0.045 120.289 120.200 0.073 0.000 2.478 92 E HA 0.018 4.361 4.350 -0.013 0.000 0.194 92 E C 0.677 177.312 176.600 0.058 0.000 1.045 92 E CA 0.706 57.175 56.400 0.115 0.000 0.868 92 E CB -0.308 29.470 29.700 0.130 0.000 0.885 92 E HN 0.466 nan 8.360 nan 0.000 0.505 93 D N 0.216 120.623 120.400 0.011 0.000 2.183 93 D HA -0.097 4.535 4.640 -0.013 0.000 0.203 93 D C 0.709 176.886 176.300 -0.204 0.000 0.969 93 D CA 0.892 54.812 54.000 -0.134 0.000 0.842 93 D CB -0.175 40.474 40.800 -0.253 0.000 0.957 93 D HN 0.379 nan 8.370 nan 0.000 0.484 94 W N 1.039 122.324 121.300 -0.026 0.000 3.077 94 W HA 0.055 4.709 4.660 -0.010 0.000 0.266 94 W C 0.543 177.068 176.519 0.010 0.000 1.300 94 W CA -0.608 56.721 57.345 -0.027 0.000 1.586 94 W CB 0.328 29.748 29.460 -0.066 0.000 1.103 94 W HN -0.238 nan 8.180 nan 0.000 0.652 95 D N 0.341 120.872 120.400 0.218 0.000 2.389 95 D HA 0.191 4.823 4.640 -0.013 0.000 0.263 95 D C 1.238 177.629 176.300 0.152 0.000 1.255 95 D CA 1.756 55.877 54.000 0.201 0.000 0.914 95 D CB 0.537 41.481 40.800 0.241 0.000 1.116 95 D HN 0.316 nan 8.370 nan 0.000 0.502 96 G N 2.616 111.508 108.800 0.153 0.000 2.201 96 G HA2 -0.228 3.725 3.960 -0.013 0.000 0.212 96 G HA3 -0.228 3.725 3.960 -0.013 0.000 0.212 96 G C 0.378 175.347 174.900 0.116 0.000 0.994 96 G CA 0.044 45.214 45.100 0.117 0.000 0.644 96 G HN 0.573 nan 8.290 nan 0.000 0.508 97 V N 2.688 122.692 119.914 0.150 0.000 2.585 97 V HA 0.410 4.523 4.120 -0.013 0.000 0.296 97 V C 1.033 177.235 176.094 0.180 0.000 1.035 97 V CA 0.801 63.198 62.300 0.162 0.000 1.084 97 V CB 1.138 33.114 31.823 0.254 0.000 0.953 97 V HN 0.736 nan 8.190 nan 0.000 0.483 98 K N 3.553 124.040 120.400 0.146 0.000 2.090 98 K HA 0.696 5.009 4.320 -0.013 0.000 0.249 98 K C 0.746 177.442 176.600 0.161 0.000 0.995 98 K CA 0.099 56.468 56.287 0.137 0.000 0.914 98 K CB 1.128 33.688 32.500 0.101 0.000 1.057 98 K HN 0.988 nan 8.250 nan 0.000 0.462 99 G N 1.028 109.917 108.800 0.148 0.000 2.160 99 G HA2 -0.270 3.683 3.960 -0.013 0.000 0.244 99 G HA3 -0.270 3.683 3.960 -0.013 0.000 0.244 99 G C 0.297 175.298 174.900 0.168 0.000 1.022 99 G CA 0.489 45.673 45.100 0.140 0.000 0.741 99 G HN 0.686 nan 8.290 nan 0.000 0.508 100 K N -0.816 119.707 120.400 0.204 0.000 2.525 100 K HA 0.221 4.533 4.320 -0.013 0.000 0.192 100 K C 2.347 179.024 176.600 0.128 0.000 1.029 100 K CA 0.586 57.021 56.287 0.246 0.000 1.029 100 K CB 0.042 32.653 32.500 0.185 0.000 0.814 100 K HN 0.382 nan 8.250 nan 0.000 0.503 101 L N 2.182 123.460 121.223 0.091 0.000 2.191 101 L HA -0.208 4.124 4.340 -0.013 0.000 0.212 101 L C 2.216 179.032 176.870 -0.089 0.000 1.103 101 L CA 1.697 56.543 54.840 0.010 0.000 0.769 101 L CB -0.362 41.703 42.059 0.011 0.000 0.908 101 L HN 0.217 nan 8.230 nan 0.000 0.438 102 Q N -2.362 117.352 119.800 -0.144 0.000 2.436 102 Q HA -0.180 4.153 4.340 -0.013 0.000 0.209 102 Q C 1.012 176.792 176.000 -0.366 0.000 0.965 102 Q CA 1.744 57.398 55.803 -0.247 0.000 0.910 102 Q CB -0.512 28.056 28.738 -0.282 0.000 0.980 102 Q HN 0.624 nan 8.270 nan 0.000 0.491 103 H N -0.236 118.788 119.070 -0.077 0.000 2.586 103 H HA 0.271 4.820 4.556 -0.013 0.000 0.273 103 H C -0.139 175.120 175.328 -0.115 0.000 0.997 103 H CA -0.604 55.370 56.048 -0.123 0.000 1.177 103 H CB 0.543 30.156 29.762 -0.247 0.000 1.471 103 H HN 0.135 nan 8.280 nan 0.000 0.538 104 L N 2.107 123.317 121.223 -0.022 0.000 2.490 104 L HA 0.026 4.358 4.340 -0.013 0.000 0.274 104 L C -0.215 176.686 176.870 0.051 0.000 1.201 104 L CA 0.430 55.263 54.840 -0.013 0.000 0.869 104 L CB 0.582 42.591 42.059 -0.083 0.000 1.123 104 L HN 0.221 nan 8.230 nan 0.000 0.484 105 E N 4.788 125.056 120.200 0.114 0.000 2.199 105 E HA 0.381 4.724 4.350 -0.013 0.000 0.269 105 E C -0.828 175.934 176.600 0.271 0.000 0.899 105 E CA -0.891 55.586 56.400 0.127 0.000 0.772 105 E CB 1.935 31.678 29.700 0.072 0.000 1.155 105 E HN 0.542 nan 8.360 nan 0.000 0.408 106 R N 0.000 120.657 120.500 0.261 0.000 2.786 106 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 106 R CA 0.000 56.344 56.100 0.406 0.000 0.921 106 R CB 0.000 30.433 30.300 0.222 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535