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 1tk5_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.548 176.600 -0.087 0.000 0.988 3 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 3 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 4 I N 3.249 123.739 120.570 -0.133 0.000 2.441 4 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 4 I C 0.228 176.110 176.117 -0.391 0.000 1.049 4 I CA -0.497 60.654 61.300 -0.248 0.000 1.381 4 I CB 0.751 38.576 38.000 -0.291 0.000 1.409 4 I HN -0.018 nan 8.210 nan 0.000 0.523 5 I N 6.192 126.572 120.570 -0.317 0.000 2.352 5 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 5 I C 0.068 175.984 176.117 -0.334 0.000 1.036 5 I CA -0.394 60.745 61.300 -0.269 0.000 1.336 5 I CB 0.215 38.119 38.000 -0.160 0.000 1.407 5 I HN 0.443 nan 8.210 nan 0.000 0.497 6 H N 7.718 126.785 119.070 -0.005 0.000 2.741 6 H HA 0.368 4.923 4.556 -0.000 0.000 0.282 6 H C -0.045 175.296 175.328 0.023 0.000 1.122 6 H CA -0.391 55.674 56.048 0.029 0.000 1.293 6 H CB 0.611 30.400 29.762 0.046 0.000 1.415 6 H HN 0.409 nan 8.280 nan 0.000 0.472 7 L N 2.387 123.668 121.223 0.096 0.000 2.475 7 L HA 0.301 4.641 4.340 -0.000 0.000 0.253 7 L C 1.151 178.088 176.870 0.111 0.000 1.198 7 L CA -0.286 54.600 54.840 0.078 0.000 0.814 7 L CB 0.764 42.863 42.059 0.066 0.000 1.134 7 L HN 0.585 nan 8.230 nan 0.000 0.478 8 T N -4.767 109.855 114.554 0.113 0.000 2.864 8 T HA 0.242 4.592 4.350 -0.000 0.000 0.299 8 T C 0.255 175.029 174.700 0.122 0.000 1.166 8 T CA -0.816 61.340 62.100 0.094 0.000 1.007 8 T CB 1.716 70.625 68.868 0.068 0.000 1.219 8 T HN 0.449 nan 8.240 nan 0.000 0.506 9 D N 0.595 121.044 120.400 0.082 0.000 2.123 9 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 9 D C 1.332 177.692 176.300 0.100 0.000 0.992 9 D CA 1.370 55.414 54.000 0.073 0.000 0.833 9 D CB -0.038 40.781 40.800 0.031 0.000 0.954 9 D HN 0.597 nan 8.370 nan 0.000 0.455 10 D N -0.319 120.128 120.400 0.078 0.000 2.269 10 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 10 D C 1.978 178.327 176.300 0.081 0.000 0.963 10 D CA 0.703 54.745 54.000 0.071 0.000 0.864 10 D CB 0.043 40.871 40.800 0.047 0.000 0.936 10 D HN 0.231 nan 8.370 nan 0.000 0.505 11 S N -0.846 114.909 115.700 0.092 0.000 2.511 11 S HA 0.007 4.477 4.470 -0.000 0.000 0.214 11 S C 1.754 176.396 174.600 0.070 0.000 0.997 11 S CA -0.511 57.727 58.200 0.063 0.000 0.908 11 S CB -0.340 62.882 63.200 0.037 0.000 0.803 11 S HN 0.085 nan 8.310 nan 0.000 0.504 12 F N 3.538 123.475 119.950 -0.023 0.000 2.043 12 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 12 F C 2.298 178.062 175.800 -0.061 0.000 1.121 12 F CA 2.325 60.296 58.000 -0.049 0.000 1.199 12 F CB -0.517 38.481 39.000 -0.005 0.000 0.968 12 F HN 0.236 nan 8.300 nan 0.000 0.478 13 D N -0.446 120.100 120.400 0.244 0.000 2.133 13 D HA -0.246 4.394 4.640 -0.000 0.000 0.192 13 D C 2.194 178.484 176.300 -0.017 0.000 1.001 13 D CA 2.605 56.684 54.000 0.132 0.000 0.844 13 D CB -0.323 40.556 40.800 0.132 0.000 0.944 13 D HN 0.496 nan 8.370 nan 0.000 0.447 14 T N -2.223 112.316 114.554 -0.024 0.000 2.896 14 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 14 T C 1.515 176.150 174.700 -0.108 0.000 1.050 14 T CA 0.929 62.999 62.100 -0.050 0.000 1.140 14 T CB -0.084 68.771 68.868 -0.022 0.000 0.877 14 T HN -0.069 nan 8.240 nan 0.000 0.457 15 D N 0.669 120.976 120.400 -0.155 0.000 2.277 15 D HA 0.090 4.730 4.640 -0.000 0.000 0.208 15 D C 1.988 178.098 176.300 -0.317 0.000 0.962 15 D CA 0.586 54.465 54.000 -0.201 0.000 0.865 15 D CB 0.372 41.059 40.800 -0.189 0.000 0.939 15 D HN 0.389 nan 8.370 nan 0.000 0.510 16 V N 0.161 119.780 119.914 -0.492 0.000 2.939 16 V HA 0.024 4.144 4.120 -0.000 0.000 0.228 16 V C 2.453 178.275 176.094 -0.453 0.000 1.162 16 V CA 0.070 61.964 62.300 -0.677 0.000 1.222 16 V CB -0.296 30.649 31.823 -1.463 0.000 1.053 16 V HN 0.014 nan 8.190 nan 0.000 0.504 17 L N 0.155 121.152 121.223 -0.377 0.000 2.131 17 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 17 L C 1.556 178.403 176.870 -0.038 0.000 1.092 17 L CA 1.621 56.398 54.840 -0.104 0.000 0.759 17 L CB -0.482 41.599 42.059 0.038 0.000 0.903 17 L HN 0.317 nan 8.230 nan 0.000 0.435 18 K N -0.165 120.197 120.400 -0.064 0.000 2.699 18 K HA 0.397 4.716 4.320 -0.000 0.000 0.210 18 K C -0.029 176.545 176.600 -0.044 0.000 1.076 18 K CA -0.304 55.965 56.287 -0.030 0.000 1.109 18 K CB 0.925 33.416 32.500 -0.015 0.000 0.862 18 K HN 0.113 nan 8.250 nan 0.000 0.470 19 A N 1.568 124.348 122.820 -0.066 0.000 2.269 19 A HA 0.395 4.715 4.320 -0.000 0.000 0.327 19 A C -0.788 176.777 177.584 -0.033 0.000 1.112 19 A CA -0.647 51.353 52.037 -0.062 0.000 0.865 19 A CB 0.760 19.700 19.000 -0.100 0.000 1.227 19 A HN 0.344 nan 8.150 nan 0.000 0.498 20 D N -1.085 119.300 120.400 -0.026 0.000 2.228 20 D HA 0.577 5.217 4.640 -0.000 0.000 0.247 20 D C 0.348 176.642 176.300 -0.011 0.000 0.995 20 D CA 0.541 54.534 54.000 -0.012 0.000 0.903 20 D CB 1.302 42.096 40.800 -0.010 0.000 1.205 20 D HN 1.633 nan 8.370 nan 0.000 0.459 21 G N 0.154 108.954 108.800 -0.000 0.000 2.796 21 G HA2 0.383 4.343 3.960 -0.000 0.000 0.571 21 G HA3 0.383 4.343 3.960 -0.000 0.000 0.571 21 G C -0.226 174.680 174.900 0.010 0.000 1.370 21 G CA -0.440 44.662 45.100 0.003 0.000 0.856 21 G HN 1.189 nan 8.290 nan 0.000 0.538 22 A N -0.263 122.565 122.820 0.012 0.000 2.363 22 A HA 0.681 5.001 4.320 -0.000 0.000 0.270 22 A C 0.228 177.822 177.584 0.017 0.000 1.121 22 A CA -0.102 51.946 52.037 0.019 0.000 0.800 22 A CB 0.269 19.273 19.000 0.007 0.000 1.052 22 A HN 1.243 nan 8.150 nan 0.000 0.493 23 I N 3.131 123.729 120.570 0.046 0.000 2.468 23 I HA 0.250 4.420 4.170 -0.000 0.000 0.285 23 I C -0.856 175.317 176.117 0.093 0.000 1.039 23 I CA -0.557 60.759 61.300 0.027 0.000 1.074 23 I CB 1.210 39.190 38.000 -0.033 0.000 1.228 23 I HN 0.560 nan 8.210 nan 0.000 0.436 24 L N 8.299 129.545 121.223 0.039 0.000 2.257 24 L HA 0.536 4.876 4.340 -0.000 0.000 0.290 24 L C -0.619 176.278 176.870 0.045 0.000 1.044 24 L CA -0.192 54.690 54.840 0.069 0.000 0.810 24 L CB 1.328 43.399 42.059 0.019 0.000 1.193 24 L HN 0.309 nan 8.230 nan 0.000 0.425 25 V N 4.322 124.310 119.914 0.123 0.000 2.398 25 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 25 V C -0.644 175.457 176.094 0.013 0.000 1.026 25 V CA -0.635 61.674 62.300 0.016 0.000 0.868 25 V CB 1.608 33.457 31.823 0.044 0.000 0.982 25 V HN 0.781 nan 8.190 nan 0.000 0.443 26 D N 3.840 124.200 120.400 -0.067 0.000 2.414 26 D HA 0.402 5.042 4.640 -0.000 0.000 0.232 26 D C -0.909 175.430 176.300 0.065 0.000 1.070 26 D CA -0.308 53.715 54.000 0.037 0.000 0.839 26 D CB 0.721 41.520 40.800 -0.000 0.000 1.079 26 D HN 0.243 nan 8.370 nan 0.000 0.521 27 F N 5.126 125.193 119.950 0.195 0.000 2.404 27 F HA 0.417 4.944 4.527 -0.000 0.000 0.358 27 F C 0.184 176.100 175.800 0.194 0.000 1.120 27 F CA -0.497 57.605 58.000 0.172 0.000 1.144 27 F CB 0.523 39.577 39.000 0.090 0.000 1.133 27 F HN 0.320 nan 8.300 nan 0.000 0.495 28 W N 2.133 123.457 121.300 0.039 0.000 3.038 28 W HA 0.907 5.567 4.660 -0.000 0.000 0.347 28 W C -1.917 174.488 176.519 -0.189 0.000 1.219 28 W CA -2.032 55.264 57.345 -0.083 0.000 1.142 28 W CB 1.325 30.731 29.460 -0.090 0.000 1.484 28 W HN 0.626 nan 8.180 nan 0.000 0.586 29 A N 0.615 123.207 122.820 -0.379 0.000 2.549 29 A HA 0.445 4.765 4.320 -0.000 0.000 0.297 29 A C 0.314 177.589 177.584 -0.514 0.000 1.061 29 A CA -0.134 51.384 52.037 -0.865 0.000 0.690 29 A CB 2.043 20.132 19.000 -1.517 0.000 1.287 29 A HN 0.714 nan 8.150 nan 0.000 0.402 30 E N 1.110 121.040 120.200 -0.450 0.000 2.204 30 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 30 E C 1.199 177.817 176.600 0.029 0.000 0.990 30 E CA 2.350 58.750 56.400 0.000 0.000 0.821 30 E CB -0.041 29.700 29.700 0.068 0.000 0.750 30 E HN 0.779 nan 8.360 nan 0.000 0.477 31 W N -0.649 120.696 121.300 0.075 0.000 3.256 31 W HA 0.282 4.942 4.660 -0.000 0.000 0.269 31 W C -0.008 176.552 176.519 0.068 0.000 1.310 31 W CA -0.574 56.807 57.345 0.059 0.000 1.673 31 W CB -1.372 28.105 29.460 0.029 0.000 1.115 31 W HN 0.052 nan 8.180 nan 0.000 0.686 32 C N 2.926 122.217 119.300 -0.016 0.000 2.307 32 C HA 0.631 5.091 4.460 -0.000 0.000 0.340 32 C C 2.075 177.105 174.990 0.067 0.000 1.275 32 C CA 0.483 59.525 59.018 0.039 0.000 1.811 32 C CB 0.598 28.250 27.740 -0.147 0.000 2.372 32 C HN 0.474 nan 8.230 nan 0.000 0.531 33 G N 5.805 114.659 108.800 0.090 0.000 2.414 33 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.215 33 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.215 33 G C -0.765 174.157 174.900 0.037 0.000 1.188 33 G CA 0.941 46.079 45.100 0.063 0.000 0.783 33 G HN 0.653 nan 8.290 nan 0.000 0.537 34 P HA -0.035 nan 4.420 nan 0.000 0.216 34 P C 1.912 179.214 177.300 0.004 0.000 1.150 34 P CA 0.918 64.027 63.100 0.015 0.000 0.837 34 P CB -0.097 31.614 31.700 0.019 0.000 0.786 35 C N -0.354 118.955 119.300 0.015 0.000 2.413 35 C HA -0.140 4.320 4.460 -0.000 0.000 0.276 35 C C 2.608 177.578 174.990 -0.035 0.000 1.248 35 C CA 0.918 59.947 59.018 0.019 0.000 1.742 35 C CB -1.393 26.409 27.740 0.104 0.000 2.017 35 C HN 0.294 nan 8.230 nan 0.000 0.481 36 K N 0.021 120.413 120.400 -0.013 0.000 2.211 36 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 36 K C 2.036 178.605 176.600 -0.051 0.000 1.050 36 K CA 1.257 57.520 56.287 -0.040 0.000 0.945 36 K CB -0.171 32.330 32.500 0.003 0.000 0.732 36 K HN 0.472 nan 8.250 nan 0.000 0.451 37 M N 0.363 119.943 119.600 -0.033 0.000 2.077 37 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 37 M C 2.261 178.530 176.300 -0.051 0.000 1.070 37 M CA 1.486 56.766 55.300 -0.032 0.000 1.125 37 M CB -0.167 32.422 32.600 -0.019 0.000 1.339 37 M HN 0.198 nan 8.290 nan 0.000 0.409 38 I N 0.148 120.682 120.570 -0.061 0.000 2.830 38 I HA -0.173 3.997 4.170 -0.000 0.000 0.263 38 I C 2.325 178.374 176.117 -0.113 0.000 1.230 38 I CA 0.547 61.802 61.300 -0.076 0.000 1.480 38 I CB -0.093 37.865 38.000 -0.070 0.000 1.095 38 I HN 0.223 nan 8.210 nan 0.000 0.455 39 A N 2.078 124.807 122.820 -0.152 0.000 1.869 39 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 39 A C -0.064 177.430 177.584 -0.149 0.000 1.203 39 A CA 2.144 54.053 52.037 -0.214 0.000 0.638 39 A CB -2.152 16.688 19.000 -0.266 0.000 0.831 39 A HN 0.338 nan 8.150 nan 0.000 0.450 40 P HA -0.155 nan 4.420 nan 0.000 0.216 40 P C 1.331 178.593 177.300 -0.062 0.000 1.153 40 P CA 1.055 64.111 63.100 -0.074 0.000 0.858 40 P CB -0.119 31.549 31.700 -0.054 0.000 0.789 41 I N -1.277 119.257 120.570 -0.061 0.000 2.226 41 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 41 I C 2.309 178.393 176.117 -0.055 0.000 1.100 41 I CA 1.512 62.783 61.300 -0.047 0.000 1.374 41 I CB -1.608 36.365 38.000 -0.045 0.000 1.057 41 I HN 0.007 nan 8.210 nan 0.000 0.413 42 L N 0.276 121.450 121.223 -0.083 0.000 2.131 42 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 42 L C 2.229 179.051 176.870 -0.079 0.000 1.092 42 L CA 1.166 55.950 54.840 -0.092 0.000 0.759 42 L CB -0.614 41.367 42.059 -0.130 0.000 0.903 42 L HN 0.253 nan 8.230 nan 0.000 0.435 43 D N 0.199 120.554 120.400 -0.076 0.000 2.144 43 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 43 D C 2.002 178.285 176.300 -0.029 0.000 0.984 43 D CA 1.300 55.266 54.000 -0.057 0.000 0.834 43 D CB -0.022 40.746 40.800 -0.053 0.000 0.955 43 D HN 0.498 nan 8.370 nan 0.000 0.465 44 E N 0.186 120.375 120.200 -0.019 0.000 2.152 44 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 44 E C 2.095 178.717 176.600 0.038 0.000 0.983 44 E CA 0.217 56.621 56.400 0.007 0.000 0.818 44 E CB 0.250 29.955 29.700 0.008 0.000 0.758 44 E HN 0.218 nan 8.360 nan 0.000 0.467 45 I N 1.400 121.984 120.570 0.023 0.000 2.353 45 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 45 I C 2.459 178.620 176.117 0.072 0.000 1.119 45 I CA 0.878 62.207 61.300 0.047 0.000 1.417 45 I CB -1.248 36.711 38.000 -0.069 0.000 1.078 45 I HN 0.014 nan 8.210 nan 0.000 0.421 46 A N 0.517 123.345 122.820 0.013 0.000 1.972 46 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 46 A C 2.007 179.616 177.584 0.041 0.000 1.169 46 A CA 1.744 53.787 52.037 0.010 0.000 0.635 46 A CB -0.444 18.535 19.000 -0.034 0.000 0.810 46 A HN 0.367 nan 8.150 nan 0.000 0.446 47 D N -0.425 120.000 120.400 0.041 0.000 2.091 47 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 47 D C 1.937 178.268 176.300 0.052 0.000 0.980 47 D CA 1.306 55.327 54.000 0.034 0.000 0.831 47 D CB -0.370 40.442 40.800 0.019 0.000 0.987 47 D HN 0.603 nan 8.370 nan 0.000 0.460 48 E N 0.145 120.399 120.200 0.090 0.000 2.021 48 E HA -0.193 4.156 4.350 -0.000 0.000 0.200 48 E C 1.419 178.025 176.600 0.009 0.000 1.015 48 E CA 1.045 57.480 56.400 0.058 0.000 0.824 48 E CB -0.228 29.550 29.700 0.130 0.000 0.762 48 E HN 0.352 nan 8.360 nan 0.000 0.454 49 Y N 1.312 121.603 120.300 -0.016 0.000 2.471 49 Y HA -0.003 4.546 4.550 -0.000 0.000 0.321 49 Y C 1.924 177.811 175.900 -0.020 0.000 1.195 49 Y CA 0.153 58.243 58.100 -0.017 0.000 1.272 49 Y CB -0.558 37.893 38.460 -0.015 0.000 1.097 49 Y HN 0.141 nan 8.280 nan 0.000 0.507 50 Q N 0.155 120.007 119.800 0.087 0.000 2.458 50 Q HA -0.170 4.170 4.340 -0.000 0.000 0.215 50 Q C 1.955 177.969 176.000 0.023 0.000 0.989 50 Q CA 1.464 57.292 55.803 0.041 0.000 0.895 50 Q CB -0.112 28.635 28.738 0.016 0.000 0.934 50 Q HN 0.664 nan 8.270 nan 0.000 0.475 51 G N 0.845 109.656 108.800 0.018 0.000 2.570 51 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.209 51 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.209 51 G C 0.954 175.864 174.900 0.018 0.000 1.168 51 G CA 0.329 45.432 45.100 0.004 0.000 0.831 51 G HN 0.415 nan 8.290 nan 0.000 0.564 52 K N -0.714 119.710 120.400 0.040 0.000 2.440 52 K HA 0.539 4.858 4.320 -0.000 0.000 0.206 52 K C -0.506 176.142 176.600 0.079 0.000 1.025 52 K CA -0.374 55.943 56.287 0.051 0.000 1.135 52 K CB 0.498 33.025 32.500 0.045 0.000 0.856 52 K HN 0.239 nan 8.250 nan 0.000 0.502 53 L N 0.370 121.647 121.223 0.090 0.000 2.513 53 L HA 0.365 4.705 4.340 -0.000 0.000 0.261 53 L C -1.755 175.132 176.870 0.028 0.000 0.945 53 L CA -0.055 54.824 54.840 0.064 0.000 0.848 53 L CB 2.614 44.725 42.059 0.088 0.000 1.334 53 L HN 0.054 nan 8.230 nan 0.000 0.407 54 T N 3.636 118.186 114.554 -0.007 0.000 2.797 54 T HA 0.669 5.019 4.350 -0.000 0.000 0.279 54 T C -0.840 173.828 174.700 -0.054 0.000 0.991 54 T CA -0.370 61.709 62.100 -0.035 0.000 0.979 54 T CB 1.497 70.334 68.868 -0.051 0.000 0.943 54 T HN 0.347 nan 8.240 nan 0.000 0.444 55 V N 2.925 122.796 119.914 -0.072 0.000 2.370 55 V HA 0.798 4.918 4.120 -0.000 0.000 0.283 55 V C 0.130 176.145 176.094 -0.131 0.000 1.023 55 V CA -0.692 61.553 62.300 -0.091 0.000 0.857 55 V CB 1.121 32.889 31.823 -0.093 0.000 0.985 55 V HN 1.078 nan 8.190 nan 0.000 0.443 56 A N 5.618 128.359 122.820 -0.133 0.000 2.413 56 A HA 0.909 5.228 4.320 -0.000 0.000 0.307 56 A C -0.639 176.864 177.584 -0.134 0.000 1.087 56 A CA -0.858 51.081 52.037 -0.163 0.000 0.750 56 A CB 1.692 20.583 19.000 -0.182 0.000 1.296 56 A HN 0.706 nan 8.150 nan 0.000 0.423 57 K N 0.492 120.834 120.400 -0.097 0.000 2.371 57 K HA 0.618 4.938 4.320 -0.000 0.000 0.251 57 K C -2.000 174.684 176.600 0.140 0.000 0.934 57 K CA -0.731 55.583 56.287 0.044 0.000 0.798 57 K CB 2.475 35.025 32.500 0.083 0.000 1.204 57 K HN 0.453 nan 8.250 nan 0.000 0.427 58 L N 2.753 124.047 121.223 0.117 0.000 2.406 58 L HA 0.297 4.637 4.340 -0.000 0.000 0.270 58 L C -0.828 175.987 176.870 -0.092 0.000 0.982 58 L CA -0.417 54.431 54.840 0.012 0.000 0.843 58 L CB 1.364 43.316 42.059 -0.179 0.000 1.225 58 L HN 0.547 nan 8.230 nan 0.000 0.412 59 N N 5.201 123.758 118.700 -0.237 0.000 2.405 59 N HA 0.069 4.808 4.740 -0.000 0.000 0.260 59 N C 1.365 176.656 175.510 -0.364 0.000 1.152 59 N CA -0.046 52.554 53.050 -0.751 0.000 0.948 59 N CB 0.817 38.867 38.487 -0.729 0.000 1.111 59 N HN 0.858 nan 8.380 nan 0.000 0.485 60 I N 0.375 120.760 120.570 -0.309 0.000 2.614 60 I HA -0.108 4.062 4.170 -0.000 0.000 0.258 60 I C 0.591 176.667 176.117 -0.068 0.000 1.189 60 I CA 0.985 62.231 61.300 -0.090 0.000 1.462 60 I CB 0.039 38.034 38.000 -0.008 0.000 1.092 60 I HN 0.211 nan 8.210 nan 0.000 0.442 61 D N 1.340 121.663 120.400 -0.129 0.000 2.137 61 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 61 D C 2.270 178.545 176.300 -0.042 0.000 0.970 61 D CA 1.205 55.189 54.000 -0.027 0.000 0.837 61 D CB -0.121 40.687 40.800 0.012 0.000 0.981 61 D HN 0.575 nan 8.370 nan 0.000 0.475 62 Q N -0.017 119.728 119.800 -0.092 0.000 2.331 62 Q HA 0.075 4.415 4.340 -0.000 0.000 0.203 62 Q C 0.014 175.997 176.000 -0.029 0.000 0.944 62 Q CA 0.568 56.338 55.803 -0.055 0.000 0.892 62 Q CB 0.408 29.106 28.738 -0.067 0.000 0.983 62 Q HN 0.136 nan 8.270 nan 0.000 0.482 63 N N 0.938 119.618 118.700 -0.033 0.000 2.790 63 N HA 0.129 4.868 4.740 -0.000 0.000 0.256 63 N C -2.323 173.190 175.510 0.005 0.000 1.409 63 N CA -0.855 52.193 53.050 -0.004 0.000 0.799 63 N CB 1.471 39.965 38.487 0.011 0.000 1.170 63 N HN 0.068 nan 8.380 nan 0.000 0.507 64 P HA -0.017 nan 4.420 nan 0.000 0.233 64 P C 1.244 178.546 177.300 0.004 0.000 1.167 64 P CA 0.653 63.759 63.100 0.010 0.000 0.770 64 P CB 0.430 32.136 31.700 0.009 0.000 0.837 65 G N -0.013 108.785 108.800 -0.004 0.000 2.430 65 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 65 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 65 G C 1.404 176.279 174.900 -0.042 0.000 1.146 65 G CA 0.865 45.953 45.100 -0.020 0.000 0.793 65 G HN 0.186 nan 8.290 nan 0.000 0.537 66 T N 1.816 116.342 114.554 -0.046 0.000 2.732 66 T HA 0.101 4.450 4.350 -0.000 0.000 0.261 66 T C 2.870 177.578 174.700 0.014 0.000 1.040 66 T CA 1.310 63.353 62.100 -0.095 0.000 1.145 66 T CB -0.480 68.230 68.868 -0.263 0.000 0.866 66 T HN 0.316 nan 8.240 nan 0.000 0.427 67 A N 2.498 125.363 122.820 0.075 0.000 1.903 67 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 67 A C 0.210 177.743 177.584 -0.084 0.000 1.191 67 A CA 1.788 53.788 52.037 -0.061 0.000 0.638 67 A CB -1.824 17.161 19.000 -0.026 0.000 0.823 67 A HN 0.382 nan 8.150 nan 0.000 0.451 68 P HA -0.179 nan 4.420 nan 0.000 0.217 68 P C 1.025 178.250 177.300 -0.126 0.000 1.148 68 P CA 1.622 64.677 63.100 -0.076 0.000 0.828 68 P CB -0.108 31.557 31.700 -0.058 0.000 0.783 69 K N -2.068 118.217 120.400 -0.192 0.000 2.280 69 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 69 K C 0.881 177.136 176.600 -0.574 0.000 1.047 69 K CA 1.148 57.206 56.287 -0.381 0.000 0.942 69 K CB -0.295 31.907 32.500 -0.497 0.000 0.739 69 K HN 0.316 nan 8.250 nan 0.000 0.457 70 Y N -0.217 120.016 120.300 -0.111 0.000 2.584 70 Y HA 0.226 4.776 4.550 -0.000 0.000 0.254 70 Y C 0.955 176.777 175.900 -0.130 0.000 1.177 70 Y CA -0.251 57.783 58.100 -0.110 0.000 1.216 70 Y CB 0.877 39.242 38.460 -0.158 0.000 1.172 70 Y HN 0.103 nan 8.280 nan 0.000 0.529 71 G N 1.472 110.245 108.800 -0.044 0.000 2.338 71 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.296 71 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.296 71 G C -0.042 174.828 174.900 -0.049 0.000 1.040 71 G CA -0.218 44.856 45.100 -0.043 0.000 1.004 71 G HN 0.170 nan 8.290 nan 0.000 0.509 72 I N -0.227 120.291 120.570 -0.087 0.000 2.683 72 I HA 0.127 4.297 4.170 -0.000 0.000 0.286 72 I C 1.429 177.522 176.117 -0.039 0.000 1.175 72 I CA 0.448 61.689 61.300 -0.099 0.000 1.429 72 I CB 1.043 38.953 38.000 -0.150 0.000 1.371 72 I HN 0.254 nan 8.210 nan 0.000 0.569 73 R N 3.432 123.919 120.500 -0.022 0.000 2.487 73 R HA 0.324 4.663 4.340 -0.000 0.000 0.272 73 R C 0.168 176.480 176.300 0.019 0.000 0.928 73 R CA 0.093 56.193 56.100 0.001 0.000 1.077 73 R CB 1.247 31.545 30.300 -0.003 0.000 1.265 73 R HN 0.841 nan 8.270 nan 0.000 0.537 74 G N 0.771 109.581 108.800 0.017 0.000 2.646 74 G HA2 0.495 4.455 3.960 -0.000 0.000 0.291 74 G HA3 0.495 4.455 3.960 -0.000 0.000 0.291 74 G C -1.225 173.695 174.900 0.034 0.000 1.445 74 G CA -0.644 44.477 45.100 0.035 0.000 0.814 74 G HN 0.084 nan 8.290 nan 0.000 0.495 75 I N -1.444 119.151 120.570 0.043 0.000 2.828 75 I HA 0.753 4.923 4.170 -0.000 0.000 0.302 75 I C -2.629 173.508 176.117 0.034 0.000 1.101 75 I CA -2.881 58.444 61.300 0.042 0.000 1.031 75 I CB 2.871 40.875 38.000 0.007 0.000 1.231 75 I HN 0.300 nan 8.210 nan 0.000 0.427 76 P HA 0.202 nan 4.420 nan 0.000 0.280 76 P C -0.659 176.687 177.300 0.076 0.000 1.244 76 P CA 0.076 63.225 63.100 0.082 0.000 0.784 76 P CB 1.249 32.987 31.700 0.063 0.000 0.913 77 T N 4.017 118.660 114.554 0.149 0.000 2.771 77 T HA 0.434 4.784 4.350 -0.000 0.000 0.281 77 T C 0.071 174.904 174.700 0.221 0.000 0.982 77 T CA -0.392 61.788 62.100 0.133 0.000 0.978 77 T CB 0.325 69.246 68.868 0.089 0.000 0.930 77 T HN 0.219 nan 8.240 nan 0.000 0.447 78 L N 4.472 125.753 121.223 0.097 0.000 2.280 78 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 78 L C -0.973 175.968 176.870 0.118 0.000 1.023 78 L CA -0.966 53.932 54.840 0.098 0.000 0.819 78 L CB 0.978 43.017 42.059 -0.033 0.000 1.212 78 L HN 0.281 nan 8.230 nan 0.000 0.420 79 L N 4.642 125.989 121.223 0.206 0.000 2.305 79 L HA 0.458 4.798 4.340 -0.000 0.000 0.284 79 L C -0.344 176.571 176.870 0.075 0.000 1.013 79 L CA -0.103 54.789 54.840 0.087 0.000 0.819 79 L CB 1.771 43.888 42.059 0.097 0.000 1.227 79 L HN 0.478 nan 8.230 nan 0.000 0.417 80 L N 4.227 125.444 121.223 -0.008 0.000 2.255 80 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 80 L C -1.044 175.747 176.870 -0.132 0.000 1.046 80 L CA -0.282 54.569 54.840 0.019 0.000 0.816 80 L CB 0.338 42.406 42.059 0.015 0.000 1.197 80 L HN 0.372 nan 8.230 nan 0.000 0.427 81 F N 4.387 124.336 119.950 -0.002 0.000 2.399 81 F HA 0.485 5.012 4.527 -0.000 0.000 0.334 81 F C 0.091 175.881 175.800 -0.018 0.000 1.097 81 F CA -0.491 57.505 58.000 -0.008 0.000 1.076 81 F CB 1.458 40.437 39.000 -0.035 0.000 1.162 81 F HN 0.276 nan 8.300 nan 0.000 0.495 82 K N 2.315 122.812 120.400 0.162 0.000 2.637 82 K HA 0.358 4.678 4.320 -0.000 0.000 0.248 82 K C -0.896 175.760 176.600 0.093 0.000 0.971 82 K CA -0.708 55.632 56.287 0.088 0.000 0.858 82 K CB 0.449 32.968 32.500 0.032 0.000 1.170 82 K HN 0.516 nan 8.250 nan 0.000 0.443 83 N N 3.483 122.230 118.700 0.078 0.000 2.738 83 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 83 N C 0.444 176.011 175.510 0.096 0.000 1.047 83 N CA 1.821 54.910 53.050 0.066 0.000 0.707 83 N CB -1.111 37.405 38.487 0.048 0.000 0.937 83 N HN 1.089 nan 8.380 nan 0.000 0.545 84 G N -1.507 107.372 108.800 0.132 0.000 2.148 84 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.254 84 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.254 84 G C -0.213 174.864 174.900 0.294 0.000 0.981 84 G CA 0.681 45.886 45.100 0.176 0.000 0.670 84 G HN 0.574 nan 8.290 nan 0.000 0.528 85 E N -1.180 119.203 120.200 0.305 0.000 2.383 85 E HA 0.480 4.830 4.350 -0.000 0.000 0.275 85 E C -0.353 176.289 176.600 0.070 0.000 0.918 85 E CA -1.093 55.456 56.400 0.248 0.000 0.764 85 E CB 2.589 32.370 29.700 0.134 0.000 1.252 85 E HN 0.082 nan 8.360 nan 0.000 0.449 86 V N 2.397 122.237 119.914 -0.124 0.000 2.446 86 V HA 0.040 4.160 4.120 -0.000 0.000 0.276 86 V C 0.823 176.813 176.094 -0.173 0.000 1.030 86 V CA 0.791 62.843 62.300 -0.414 0.000 1.033 86 V CB 0.511 32.127 31.823 -0.344 0.000 0.993 86 V HN 0.908 nan 8.190 nan 0.000 0.477 87 A N 4.687 127.409 122.820 -0.164 0.000 1.887 87 A HA 0.690 5.010 4.320 -0.000 0.000 0.212 87 A C 1.078 178.624 177.584 -0.064 0.000 1.198 87 A CA 0.976 52.963 52.037 -0.083 0.000 0.628 87 A CB 0.102 19.057 19.000 -0.074 0.000 0.847 87 A HN 1.081 nan 8.150 nan 0.000 0.449 88 A N -1.873 120.916 122.820 -0.051 0.000 2.556 88 A HA 0.683 5.003 4.320 -0.000 0.000 0.294 88 A C -0.475 177.204 177.584 0.158 0.000 1.091 88 A CA 0.207 52.286 52.037 0.069 0.000 0.704 88 A CB 1.149 20.176 19.000 0.045 0.000 1.300 88 A HN 0.705 nan 8.150 nan 0.000 0.406 89 T N -0.002 114.671 114.554 0.197 0.000 2.993 89 T HA 0.657 5.007 4.350 -0.000 0.000 0.312 89 T C -1.502 173.183 174.700 -0.024 0.000 1.115 89 T CA -0.421 61.728 62.100 0.083 0.000 1.027 89 T CB 1.265 70.135 68.868 0.005 0.000 1.116 89 T HN 0.838 nan 8.240 nan 0.000 0.464 90 K N 3.033 123.328 120.400 -0.176 0.000 2.501 90 K HA 0.726 5.046 4.320 -0.000 0.000 0.252 90 K C -1.703 174.791 176.600 -0.178 0.000 0.934 90 K CA -0.627 55.490 56.287 -0.284 0.000 0.797 90 K CB 2.132 34.215 32.500 -0.695 0.000 1.270 90 K HN 0.509 nan 8.250 nan 0.000 0.431 91 V N 2.959 122.802 119.914 -0.118 0.000 2.459 91 V HA 0.948 5.068 4.120 -0.000 0.000 0.295 91 V C 0.216 176.270 176.094 -0.066 0.000 1.029 91 V CA 0.146 62.406 62.300 -0.065 0.000 0.874 91 V CB 0.943 32.746 31.823 -0.034 0.000 0.985 91 V HN 0.947 nan 8.190 nan 0.000 0.438 92 G N 3.443 112.214 108.800 -0.048 0.000 2.362 92 G HA2 0.408 4.368 3.960 -0.000 0.000 0.656 92 G HA3 0.408 4.368 3.960 -0.000 0.000 0.656 92 G C -0.397 174.474 174.900 -0.049 0.000 1.376 92 G CA -0.370 44.706 45.100 -0.041 0.000 0.971 92 G HN 1.390 nan 8.290 nan 0.000 0.636 93 A N 1.134 123.933 122.820 -0.034 0.000 3.026 93 A HA 0.589 4.909 4.320 -0.000 0.000 0.272 93 A C 1.111 178.668 177.584 -0.044 0.000 1.782 93 A CA -0.036 51.979 52.037 -0.036 0.000 1.451 93 A CB -0.792 18.195 19.000 -0.022 0.000 1.081 93 A HN 0.890 nan 8.150 nan 0.000 0.611 94 L N 1.390 122.574 121.223 -0.064 0.000 2.482 94 L HA 0.115 4.455 4.340 -0.000 0.000 0.273 94 L C 1.335 178.180 176.870 -0.042 0.000 1.228 94 L CA -0.053 54.749 54.840 -0.063 0.000 0.827 94 L CB 0.497 42.498 42.059 -0.097 0.000 1.099 94 L HN 0.748 nan 8.230 nan 0.000 0.494 95 S N 0.624 116.308 115.700 -0.027 0.000 2.669 95 S HA 0.192 4.662 4.470 -0.000 0.000 0.270 95 S C 0.729 175.324 174.600 -0.008 0.000 1.225 95 S CA -0.744 57.447 58.200 -0.015 0.000 0.991 95 S CB 1.771 64.967 63.200 -0.007 0.000 0.987 95 S HN 0.592 nan 8.310 nan 0.000 0.552 96 K N 1.370 121.769 120.400 -0.002 0.000 2.034 96 K HA -0.082 4.237 4.320 -0.000 0.000 0.214 96 K C 2.116 178.732 176.600 0.027 0.000 1.051 96 K CA 2.280 58.573 56.287 0.010 0.000 0.931 96 K CB -1.377 31.131 32.500 0.014 0.000 0.715 96 K HN 0.804 nan 8.250 nan 0.000 0.446 97 G N 0.024 108.841 108.800 0.027 0.000 2.446 97 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 97 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 97 G C 1.376 176.303 174.900 0.045 0.000 1.168 97 G CA 0.992 46.115 45.100 0.038 0.000 0.771 97 G HN 0.509 nan 8.290 nan 0.000 0.551 98 Q N -0.271 119.547 119.800 0.030 0.000 2.096 98 Q HA -0.003 4.337 4.340 -0.000 0.000 0.204 98 Q C 2.606 178.641 176.000 0.057 0.000 0.982 98 Q CA 0.909 56.731 55.803 0.033 0.000 0.850 98 Q CB -0.309 28.430 28.738 0.001 0.000 0.901 98 Q HN 0.429 nan 8.270 nan 0.000 0.422 99 L N 0.932 122.176 121.223 0.034 0.000 2.017 99 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 99 L C 2.657 179.579 176.870 0.087 0.000 1.073 99 L CA 1.350 56.220 54.840 0.049 0.000 0.745 99 L CB -0.307 41.747 42.059 -0.009 0.000 0.894 99 L HN 0.231 nan 8.230 nan 0.000 0.432 100 K N 0.221 120.666 120.400 0.075 0.000 2.034 100 K HA -0.278 4.042 4.320 -0.000 0.000 0.214 100 K C 1.809 178.494 176.600 0.141 0.000 1.051 100 K CA 2.216 58.584 56.287 0.134 0.000 0.931 100 K CB -0.135 32.459 32.500 0.157 0.000 0.715 100 K HN 0.412 nan 8.250 nan 0.000 0.446 101 E N -0.419 119.853 120.200 0.120 0.000 2.085 101 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 101 E C 1.907 178.581 176.600 0.123 0.000 0.994 101 E CA 1.341 57.806 56.400 0.107 0.000 0.801 101 E CB -0.255 29.501 29.700 0.092 0.000 0.743 101 E HN 0.323 nan 8.360 nan 0.000 0.453 102 F N 1.548 121.493 119.950 -0.008 0.000 2.102 102 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 102 F C 1.898 177.680 175.800 -0.030 0.000 1.105 102 F CA 1.378 59.364 58.000 -0.024 0.000 1.239 102 F CB -0.246 38.730 39.000 -0.041 0.000 0.991 102 F HN -0.093 nan 8.300 nan 0.000 0.474 103 L N -0.162 121.013 121.223 -0.079 0.000 1.994 103 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 103 L C 2.278 179.101 176.870 -0.079 0.000 1.071 103 L CA 1.589 56.309 54.840 -0.199 0.000 0.745 103 L CB -0.993 40.872 42.059 -0.322 0.000 0.892 103 L HN 0.068 nan 8.230 nan 0.000 0.431 104 D N 0.591 121.026 120.400 0.059 0.000 2.106 104 D HA -0.208 4.432 4.640 -0.000 0.000 0.191 104 D C 2.169 178.460 176.300 -0.014 0.000 0.997 104 D CA 1.734 55.778 54.000 0.074 0.000 0.834 104 D CB -0.230 40.624 40.800 0.091 0.000 0.956 104 D HN 0.323 nan 8.370 nan 0.000 0.448 105 A N 0.218 123.010 122.820 -0.047 0.000 2.125 105 A HA -0.123 4.196 4.320 -0.000 0.000 0.219 105 A C 1.750 179.255 177.584 -0.131 0.000 1.156 105 A CA 1.131 53.127 52.037 -0.068 0.000 0.671 105 A CB -0.157 18.817 19.000 -0.043 0.000 0.794 105 A HN 0.161 nan 8.150 nan 0.000 0.459 106 N N -1.186 117.382 118.700 -0.220 0.000 2.227 106 N HA 0.158 4.898 4.740 -0.000 0.000 0.196 106 N C -0.142 175.271 175.510 -0.161 0.000 1.142 106 N CA -0.077 52.821 53.050 -0.254 0.000 0.887 106 N CB 0.308 38.493 38.487 -0.503 0.000 1.022 106 N HN 0.216 nan 8.380 nan 0.000 0.500 107 L N 0.000 121.159 121.223 -0.106 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 107 L CB 0.000 42.072 42.059 0.022 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502