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 1sl2_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 0.000 176.546 176.600 -0.091 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 -0.028 0.000 1.064 4 I N 1.842 122.326 120.570 -0.143 0.000 2.474 4 I HA 0.213 4.382 4.170 -0.000 0.000 0.287 4 I C 0.670 176.537 176.117 -0.416 0.000 1.048 4 I CA -0.640 60.499 61.300 -0.268 0.000 1.383 4 I CB 1.010 38.817 38.000 -0.321 0.000 1.412 4 I HN -0.033 nan 8.210 nan 0.000 0.531 5 I N 5.223 125.591 120.570 -0.337 0.000 2.312 5 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 5 I C 0.371 176.300 176.117 -0.314 0.000 1.031 5 I CA -0.801 60.335 61.300 -0.272 0.000 1.293 5 I CB -0.273 37.630 38.000 -0.161 0.000 1.403 5 I HN 0.614 nan 8.210 nan 0.000 0.484 6 H N 6.205 125.275 119.070 0.001 0.000 2.820 6 H HA 0.426 4.982 4.556 -0.000 0.000 0.278 6 H C 0.003 175.348 175.328 0.028 0.000 1.142 6 H CA -0.254 55.815 56.048 0.035 0.000 1.346 6 H CB 0.671 30.464 29.762 0.052 0.000 1.438 6 H HN 0.478 nan 8.280 nan 0.000 0.473 7 L N 2.442 123.730 121.223 0.109 0.000 2.468 7 L HA 0.318 4.658 4.340 -0.000 0.000 0.254 7 L C 1.130 178.070 176.870 0.116 0.000 1.171 7 L CA -0.330 54.564 54.840 0.091 0.000 0.809 7 L CB 0.812 42.929 42.059 0.097 0.000 1.155 7 L HN 0.587 nan 8.230 nan 0.000 0.473 8 T N -4.781 109.843 114.554 0.118 0.000 2.864 8 T HA 0.233 4.583 4.350 -0.000 0.000 0.299 8 T C 0.276 175.047 174.700 0.119 0.000 1.166 8 T CA -0.819 61.336 62.100 0.093 0.000 1.007 8 T CB 1.720 70.627 68.868 0.066 0.000 1.219 8 T HN 0.465 nan 8.240 nan 0.000 0.506 9 D N 0.721 121.167 120.400 0.076 0.000 2.133 9 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 9 D C 1.236 177.594 176.300 0.096 0.000 0.997 9 D CA 1.567 55.606 54.000 0.067 0.000 0.840 9 D CB -0.072 40.745 40.800 0.029 0.000 0.947 9 D HN 0.612 nan 8.370 nan 0.000 0.452 10 D N -0.641 119.805 120.400 0.077 0.000 2.312 10 D HA -0.063 4.577 4.640 -0.000 0.000 0.211 10 D C 2.033 178.381 176.300 0.080 0.000 0.964 10 D CA 0.684 54.726 54.000 0.070 0.000 0.877 10 D CB -0.011 40.816 40.800 0.046 0.000 0.924 10 D HN 0.230 nan 8.370 nan 0.000 0.515 11 S N -1.027 114.730 115.700 0.095 0.000 2.502 11 S HA 0.006 4.476 4.470 -0.000 0.000 0.215 11 S C 1.835 176.481 174.600 0.078 0.000 1.009 11 S CA -0.473 57.767 58.200 0.067 0.000 0.908 11 S CB -0.463 62.761 63.200 0.041 0.000 0.801 11 S HN 0.103 nan 8.310 nan 0.000 0.505 12 F N 3.517 123.455 119.950 -0.021 0.000 2.085 12 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 12 F C 2.242 178.007 175.800 -0.059 0.000 1.096 12 F CA 2.283 60.255 58.000 -0.046 0.000 1.227 12 F CB -0.450 38.547 39.000 -0.005 0.000 0.983 12 F HN 0.239 nan 8.300 nan 0.000 0.482 13 D N -0.537 119.992 120.400 0.214 0.000 2.106 13 D HA -0.228 4.412 4.640 -0.000 0.000 0.191 13 D C 2.274 178.561 176.300 -0.021 0.000 0.997 13 D CA 2.525 56.593 54.000 0.114 0.000 0.834 13 D CB -0.336 40.533 40.800 0.116 0.000 0.956 13 D HN 0.474 nan 8.370 nan 0.000 0.448 14 T N -2.095 112.443 114.554 -0.026 0.000 2.942 14 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 14 T C 1.486 176.124 174.700 -0.104 0.000 1.062 14 T CA 0.918 62.988 62.100 -0.050 0.000 1.139 14 T CB -0.012 68.843 68.868 -0.023 0.000 0.883 14 T HN -0.092 nan 8.240 nan 0.000 0.468 15 D N 0.740 121.050 120.400 -0.149 0.000 2.194 15 D HA 0.067 4.707 4.640 -0.000 0.000 0.204 15 D C 2.129 178.242 176.300 -0.311 0.000 0.964 15 D CA 0.733 54.615 54.000 -0.196 0.000 0.846 15 D CB 0.204 40.892 40.800 -0.187 0.000 0.962 15 D HN 0.387 nan 8.370 nan 0.000 0.490 16 V N 0.416 120.029 119.914 -0.502 0.000 2.602 16 V HA 0.010 4.130 4.120 -0.000 0.000 0.235 16 V C 2.505 178.321 176.094 -0.463 0.000 1.087 16 V CA 0.268 62.156 62.300 -0.687 0.000 1.117 16 V CB -0.407 30.517 31.823 -1.498 0.000 0.820 16 V HN 0.041 nan 8.190 nan 0.000 0.490 17 L N -0.024 120.968 121.223 -0.384 0.000 2.131 17 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 17 L C 2.022 178.865 176.870 -0.046 0.000 1.092 17 L CA 1.605 56.372 54.840 -0.123 0.000 0.759 17 L CB -0.527 41.542 42.059 0.017 0.000 0.903 17 L HN 0.315 nan 8.230 nan 0.000 0.435 18 K N -0.172 120.187 120.400 -0.068 0.000 2.372 18 K HA 0.292 4.612 4.320 -0.000 0.000 0.200 18 K C 0.616 177.190 176.600 -0.044 0.000 1.022 18 K CA -0.253 56.014 56.287 -0.033 0.000 1.125 18 K CB 0.637 33.124 32.500 -0.023 0.000 0.855 18 K HN 0.158 nan 8.250 nan 0.000 0.524 19 A N 1.492 124.268 122.820 -0.073 0.000 2.296 19 A HA 0.425 4.745 4.320 -0.000 0.000 0.264 19 A C -0.128 177.436 177.584 -0.034 0.000 1.097 19 A CA 0.026 52.024 52.037 -0.065 0.000 0.811 19 A CB 0.071 19.011 19.000 -0.101 0.000 1.072 19 A HN 0.329 nan 8.150 nan 0.000 0.495 20 D N -1.113 119.271 120.400 -0.027 0.000 2.198 20 D HA 0.668 5.308 4.640 -0.000 0.000 0.247 20 D C 0.484 176.778 176.300 -0.010 0.000 1.010 20 D CA 0.318 54.311 54.000 -0.012 0.000 0.880 20 D CB 1.145 41.939 40.800 -0.010 0.000 1.209 20 D HN 2.277 nan 8.370 nan 0.000 0.451 21 G N -1.116 107.684 108.800 -0.000 0.000 2.795 21 G HA2 0.441 4.401 3.960 -0.000 0.000 0.664 21 G HA3 0.441 4.401 3.960 -0.000 0.000 0.664 21 G C 0.375 175.281 174.900 0.009 0.000 1.381 21 G CA -0.045 45.057 45.100 0.003 0.000 0.853 21 G HN 1.986 nan 8.290 nan 0.000 0.545 22 A N -0.928 121.899 122.820 0.011 0.000 2.401 22 A HA 0.679 4.999 4.320 -0.000 0.000 0.259 22 A C 0.429 178.021 177.584 0.014 0.000 1.103 22 A CA 0.482 52.529 52.037 0.018 0.000 0.789 22 A CB 0.395 19.397 19.000 0.003 0.000 1.035 22 A HN 2.015 nan 8.150 nan 0.000 0.491 23 I N 3.178 123.772 120.570 0.040 0.000 2.478 23 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 23 I C -0.628 175.536 176.117 0.078 0.000 1.042 23 I CA -0.616 60.695 61.300 0.018 0.000 1.067 23 I CB 1.041 39.014 38.000 -0.044 0.000 1.233 23 I HN 0.774 nan 8.210 nan 0.000 0.431 24 L N 7.379 128.620 121.223 0.030 0.000 2.257 24 L HA 0.696 5.036 4.340 -0.000 0.000 0.290 24 L C -0.361 176.538 176.870 0.049 0.000 1.044 24 L CA 0.052 54.929 54.840 0.061 0.000 0.810 24 L CB 1.306 43.370 42.059 0.009 0.000 1.193 24 L HN 0.515 nan 8.230 nan 0.000 0.425 25 V N 4.325 124.319 119.914 0.134 0.000 2.398 25 V HA 0.362 4.482 4.120 -0.000 0.000 0.286 25 V C -0.653 175.472 176.094 0.051 0.000 1.026 25 V CA -0.628 61.705 62.300 0.055 0.000 0.868 25 V CB 1.581 33.487 31.823 0.137 0.000 0.982 25 V HN 0.766 nan 8.190 nan 0.000 0.443 26 D N 4.013 124.388 120.400 -0.041 0.000 2.427 26 D HA 0.375 5.015 4.640 -0.000 0.000 0.226 26 D C -0.794 175.554 176.300 0.080 0.000 1.076 26 D CA -0.334 53.697 54.000 0.051 0.000 0.849 26 D CB 0.571 41.372 40.800 0.002 0.000 1.052 26 D HN 0.246 nan 8.370 nan 0.000 0.515 27 F N 5.111 125.180 119.950 0.197 0.000 2.444 27 F HA 0.365 4.892 4.527 -0.000 0.000 0.360 27 F C 0.238 176.155 175.800 0.194 0.000 1.106 27 F CA -0.422 57.681 58.000 0.170 0.000 1.170 27 F CB 0.408 39.459 39.000 0.085 0.000 1.113 27 F HN 0.298 nan 8.300 nan 0.000 0.521 28 W N 2.224 123.537 121.300 0.021 0.000 3.032 28 W HA 0.897 5.557 4.660 -0.000 0.000 0.341 28 W C -1.908 174.491 176.519 -0.201 0.000 1.202 28 W CA -2.079 55.210 57.345 -0.094 0.000 1.132 28 W CB 1.349 30.750 29.460 -0.098 0.000 1.465 28 W HN 0.602 nan 8.180 nan 0.000 0.576 29 A N 0.840 123.439 122.820 -0.368 0.000 2.475 29 A HA 0.453 4.773 4.320 -0.000 0.000 0.301 29 A C 0.348 177.628 177.584 -0.508 0.000 1.059 29 A CA -0.286 51.237 52.037 -0.856 0.000 0.710 29 A CB 2.126 20.134 19.000 -1.652 0.000 1.288 29 A HN 0.730 nan 8.150 nan 0.000 0.408 30 E N 1.185 121.127 120.200 -0.429 0.000 2.204 30 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 30 E C 1.208 177.827 176.600 0.031 0.000 0.990 30 E CA 2.251 58.661 56.400 0.016 0.000 0.821 30 E CB -0.018 29.725 29.700 0.072 0.000 0.750 30 E HN 0.794 nan 8.360 nan 0.000 0.477 31 W N -0.820 120.527 121.300 0.078 0.000 3.256 31 W HA 0.274 4.934 4.660 -0.000 0.000 0.269 31 W C -0.020 176.541 176.519 0.070 0.000 1.310 31 W CA -0.596 56.786 57.345 0.061 0.000 1.673 31 W CB -1.363 28.114 29.460 0.030 0.000 1.115 31 W HN 0.050 nan 8.180 nan 0.000 0.686 32 C N 3.108 122.379 119.300 -0.048 0.000 2.307 32 C HA 0.617 5.077 4.460 -0.000 0.000 0.340 32 C C 2.100 177.125 174.990 0.058 0.000 1.275 32 C CA 0.491 59.519 59.018 0.016 0.000 1.811 32 C CB 0.460 28.096 27.740 -0.173 0.000 2.372 32 C HN 0.481 nan 8.230 nan 0.000 0.531 33 G N 6.144 114.997 108.800 0.088 0.000 2.433 33 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 33 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 33 G C -0.724 174.197 174.900 0.034 0.000 1.186 33 G CA 1.064 46.201 45.100 0.062 0.000 0.779 33 G HN 0.652 nan 8.290 nan 0.000 0.543 34 P HA -0.064 nan 4.420 nan 0.000 0.216 34 P C 1.940 179.240 177.300 -0.001 0.000 1.150 34 P CA 1.045 64.153 63.100 0.012 0.000 0.843 34 P CB -0.112 31.597 31.700 0.016 0.000 0.787 35 C N -0.540 118.765 119.300 0.008 0.000 2.432 35 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 35 C C 2.615 177.581 174.990 -0.040 0.000 1.249 35 C CA 0.938 59.963 59.018 0.011 0.000 1.725 35 C CB -1.407 26.385 27.740 0.087 0.000 2.028 35 C HN 0.280 nan 8.230 nan 0.000 0.477 36 K N -0.017 120.375 120.400 -0.014 0.000 2.209 36 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 36 K C 2.005 178.575 176.600 -0.049 0.000 1.048 36 K CA 1.354 57.620 56.287 -0.035 0.000 0.940 36 K CB -0.153 32.352 32.500 0.009 0.000 0.729 36 K HN 0.470 nan 8.250 nan 0.000 0.451 37 M N -0.276 119.304 119.600 -0.033 0.000 2.123 37 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 37 M C 2.285 178.554 176.300 -0.052 0.000 1.069 37 M CA 1.087 56.367 55.300 -0.034 0.000 1.133 37 M CB -0.016 32.572 32.600 -0.019 0.000 1.356 37 M HN 0.093 nan 8.290 nan 0.000 0.415 38 I N -0.013 120.519 120.570 -0.063 0.000 2.928 38 I HA 0.022 4.191 4.170 -0.000 0.000 0.266 38 I C 2.382 178.433 176.117 -0.111 0.000 1.234 38 I CA 0.764 62.019 61.300 -0.075 0.000 1.483 38 I CB -0.867 37.091 38.000 -0.069 0.000 1.097 38 I HN 0.378 nan 8.210 nan 0.000 0.455 39 A N 1.411 124.138 122.820 -0.154 0.000 1.884 39 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 39 A C 0.553 178.045 177.584 -0.153 0.000 1.197 39 A CA 2.335 54.241 52.037 -0.218 0.000 0.637 39 A CB -2.231 16.597 19.000 -0.287 0.000 0.827 39 A HN 0.527 nan 8.150 nan 0.000 0.450 40 P HA -0.143 nan 4.420 nan 0.000 0.215 40 P C 1.719 178.981 177.300 -0.064 0.000 1.153 40 P CA 1.782 64.836 63.100 -0.076 0.000 0.853 40 P CB -0.260 31.407 31.700 -0.055 0.000 0.788 41 I N -1.402 119.131 120.570 -0.062 0.000 2.208 41 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 41 I C 2.454 178.537 176.117 -0.057 0.000 1.097 41 I CA 1.203 62.474 61.300 -0.048 0.000 1.363 41 I CB -1.942 36.030 38.000 -0.046 0.000 1.051 41 I HN 0.000 nan 8.210 nan 0.000 0.413 42 L N -0.178 120.994 121.223 -0.084 0.000 2.083 42 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 42 L C 2.434 179.255 176.870 -0.082 0.000 1.083 42 L CA 1.537 56.320 54.840 -0.095 0.000 0.752 42 L CB -0.859 41.120 42.059 -0.132 0.000 0.899 42 L HN 0.312 nan 8.230 nan 0.000 0.433 43 D N 0.063 120.415 120.400 -0.079 0.000 2.144 43 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 43 D C 2.060 178.342 176.300 -0.030 0.000 0.984 43 D CA 1.255 55.220 54.000 -0.059 0.000 0.834 43 D CB -0.015 40.753 40.800 -0.054 0.000 0.955 43 D HN 0.461 nan 8.370 nan 0.000 0.465 44 E N 0.225 120.413 120.200 -0.020 0.000 2.107 44 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 44 E C 2.385 179.008 176.600 0.038 0.000 0.982 44 E CA 0.380 56.784 56.400 0.007 0.000 0.809 44 E CB 0.110 29.816 29.700 0.008 0.000 0.756 44 E HN 0.142 nan 8.360 nan 0.000 0.459 45 I N 1.325 121.908 120.570 0.022 0.000 2.179 45 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 45 I C 2.650 178.814 176.117 0.078 0.000 1.088 45 I CA 1.123 62.452 61.300 0.048 0.000 1.357 45 I CB -1.382 36.561 38.000 -0.095 0.000 1.051 45 I HN 0.317 nan 8.210 nan 0.000 0.409 46 A N 0.049 122.874 122.820 0.007 0.000 1.903 46 A HA -0.337 3.983 4.320 -0.000 0.000 0.219 46 A C 2.021 179.631 177.584 0.042 0.000 1.191 46 A CA 2.382 54.423 52.037 0.006 0.000 0.638 46 A CB -0.911 18.066 19.000 -0.039 0.000 0.823 46 A HN 0.589 nan 8.150 nan 0.000 0.451 47 D N -0.888 119.533 120.400 0.035 0.000 2.123 47 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 47 D C 1.976 178.306 176.300 0.050 0.000 0.976 47 D CA 1.391 55.409 54.000 0.031 0.000 0.831 47 D CB -0.343 40.467 40.800 0.016 0.000 0.974 47 D HN 0.658 nan 8.370 nan 0.000 0.469 48 E N -0.312 119.942 120.200 0.090 0.000 2.077 48 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 48 E C 0.916 177.541 176.600 0.042 0.000 0.989 48 E CA 0.743 57.190 56.400 0.079 0.000 0.800 48 E CB -0.005 29.777 29.700 0.138 0.000 0.746 48 E HN 0.336 nan 8.360 nan 0.000 0.452 49 Y N 1.493 121.782 120.300 -0.018 0.000 2.537 49 Y HA 0.123 4.673 4.550 -0.000 0.000 0.303 49 Y C 0.181 176.068 175.900 -0.022 0.000 1.176 49 Y CA -0.185 57.904 58.100 -0.019 0.000 1.273 49 Y CB -0.238 38.211 38.460 -0.018 0.000 1.110 49 Y HN -0.075 nan 8.280 nan 0.000 0.518 50 Q N -0.242 119.602 119.800 0.073 0.000 2.333 50 Q HA 0.112 4.452 4.340 -0.000 0.000 0.299 50 Q C 1.514 177.525 176.000 0.018 0.000 1.067 50 Q CA 1.312 57.136 55.803 0.035 0.000 0.943 50 Q CB 0.297 29.041 28.738 0.010 0.000 1.233 50 Q HN 0.702 nan 8.270 nan 0.000 0.401 51 G N 2.042 110.850 108.800 0.014 0.000 2.302 51 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.263 51 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.263 51 G C 0.883 175.791 174.900 0.013 0.000 0.995 51 G CA 1.026 46.130 45.100 0.005 0.000 0.622 51 G HN 0.619 nan 8.290 nan 0.000 0.538 52 K N -1.010 119.412 120.400 0.037 0.000 2.380 52 K HA 0.615 4.935 4.320 -0.000 0.000 0.198 52 K C 0.168 176.826 176.600 0.097 0.000 1.070 52 K CA 0.277 56.598 56.287 0.056 0.000 1.040 52 K CB 0.290 32.816 32.500 0.042 0.000 0.903 52 K HN 0.529 nan 8.250 nan 0.000 0.549 53 L N -0.497 120.786 121.223 0.101 0.000 2.653 53 L HA 0.360 4.699 4.340 -0.000 0.000 0.257 53 L C -1.900 174.986 176.870 0.027 0.000 0.969 53 L CA -0.189 54.691 54.840 0.067 0.000 0.869 53 L CB 2.226 44.334 42.059 0.081 0.000 1.439 53 L HN -0.167 nan 8.230 nan 0.000 0.414 54 T N 2.733 117.281 114.554 -0.010 0.000 2.792 54 T HA 0.642 4.992 4.350 -0.000 0.000 0.280 54 T C -0.988 173.677 174.700 -0.059 0.000 0.990 54 T CA -0.348 61.730 62.100 -0.037 0.000 0.960 54 T CB 1.466 70.303 68.868 -0.052 0.000 0.939 54 T HN 0.387 nan 8.240 nan 0.000 0.439 55 V N 3.271 123.140 119.914 -0.076 0.000 2.350 55 V HA 0.749 4.868 4.120 -0.000 0.000 0.276 55 V C 0.290 176.304 176.094 -0.133 0.000 1.028 55 V CA -0.618 61.625 62.300 -0.096 0.000 0.860 55 V CB 0.848 32.611 31.823 -0.100 0.000 0.990 55 V HN 1.063 nan 8.190 nan 0.000 0.453 56 A N 5.733 128.477 122.820 -0.127 0.000 2.354 56 A HA 0.933 5.253 4.320 -0.000 0.000 0.321 56 A C -0.529 176.985 177.584 -0.117 0.000 1.125 56 A CA -0.866 51.081 52.037 -0.151 0.000 0.799 56 A CB 1.564 20.461 19.000 -0.173 0.000 1.293 56 A HN 0.762 nan 8.150 nan 0.000 0.452 57 K N 0.257 120.613 120.400 -0.072 0.000 2.468 57 K HA 0.596 4.916 4.320 -0.000 0.000 0.252 57 K C -1.983 174.715 176.600 0.163 0.000 0.932 57 K CA -0.539 55.789 56.287 0.069 0.000 0.794 57 K CB 2.512 35.081 32.500 0.115 0.000 1.241 57 K HN 0.448 nan 8.250 nan 0.000 0.428 58 L N 2.891 124.179 121.223 0.108 0.000 2.372 58 L HA 0.326 4.666 4.340 -0.000 0.000 0.273 58 L C -0.944 175.838 176.870 -0.146 0.000 0.989 58 L CA -0.440 54.392 54.840 -0.014 0.000 0.841 58 L CB 1.383 43.318 42.059 -0.206 0.000 1.225 58 L HN 0.571 nan 8.230 nan 0.000 0.414 59 N N 4.057 122.571 118.700 -0.310 0.000 2.405 59 N HA 0.001 4.741 4.740 -0.000 0.000 0.260 59 N C 1.425 176.705 175.510 -0.384 0.000 1.152 59 N CA 0.311 52.872 53.050 -0.816 0.000 0.948 59 N CB 1.116 39.105 38.487 -0.830 0.000 1.111 59 N HN 0.664 nan 8.380 nan 0.000 0.485 60 I N 0.250 120.642 120.570 -0.297 0.000 2.700 60 I HA -0.064 4.105 4.170 -0.000 0.000 0.261 60 I C 1.117 177.201 176.117 -0.056 0.000 1.219 60 I CA 0.979 62.232 61.300 -0.078 0.000 1.463 60 I CB -0.852 37.159 38.000 0.018 0.000 1.092 60 I HN 0.367 nan 8.210 nan 0.000 0.452 61 D N 0.394 120.727 120.400 -0.112 0.000 2.183 61 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 61 D C 2.329 178.605 176.300 -0.039 0.000 0.962 61 D CA 1.399 55.389 54.000 -0.016 0.000 0.849 61 D CB -0.270 40.550 40.800 0.033 0.000 0.978 61 D HN 0.615 nan 8.370 nan 0.000 0.488 62 Q N -0.086 119.658 119.800 -0.093 0.000 2.269 62 Q HA 0.091 4.431 4.340 -0.000 0.000 0.201 62 Q C -0.029 175.951 176.000 -0.033 0.000 0.946 62 Q CA 0.553 56.320 55.803 -0.059 0.000 0.877 62 Q CB 0.475 29.167 28.738 -0.076 0.000 0.963 62 Q HN 0.121 nan 8.270 nan 0.000 0.472 63 N N 0.955 119.632 118.700 -0.038 0.000 2.762 63 N HA 0.137 4.877 4.740 -0.000 0.000 0.252 63 N C -2.341 173.171 175.510 0.002 0.000 1.269 63 N CA -0.905 52.139 53.050 -0.009 0.000 0.799 63 N CB 1.520 40.008 38.487 0.001 0.000 1.173 63 N HN 0.078 nan 8.380 nan 0.000 0.516 64 P HA 0.024 nan 4.420 nan 0.000 0.236 64 P C 1.220 178.525 177.300 0.009 0.000 1.177 64 P CA 0.523 63.631 63.100 0.015 0.000 0.773 64 P CB 0.475 32.182 31.700 0.013 0.000 0.878 65 G N 0.116 108.916 108.800 0.000 0.000 2.408 65 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 65 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 65 G C 1.397 176.278 174.900 -0.030 0.000 1.156 65 G CA 0.888 45.980 45.100 -0.013 0.000 0.793 65 G HN 0.174 nan 8.290 nan 0.000 0.535 66 T N 1.919 116.451 114.554 -0.037 0.000 2.668 66 T HA 0.064 4.414 4.350 -0.000 0.000 0.262 66 T C 2.866 177.586 174.700 0.033 0.000 1.045 66 T CA 1.451 63.505 62.100 -0.078 0.000 1.152 66 T CB -0.565 68.140 68.868 -0.271 0.000 0.864 66 T HN 0.326 nan 8.240 nan 0.000 0.419 67 A N 2.564 125.443 122.820 0.099 0.000 1.896 67 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 67 A C 0.252 177.793 177.584 -0.071 0.000 1.206 67 A CA 1.999 54.011 52.037 -0.040 0.000 0.647 67 A CB -1.885 17.120 19.000 0.008 0.000 0.828 67 A HN 0.395 nan 8.150 nan 0.000 0.455 68 P HA -0.175 nan 4.420 nan 0.000 0.216 68 P C 0.985 178.224 177.300 -0.101 0.000 1.150 68 P CA 1.671 64.736 63.100 -0.060 0.000 0.843 68 P CB -0.126 31.547 31.700 -0.044 0.000 0.787 69 K N -2.099 118.208 120.400 -0.156 0.000 2.360 69 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 69 K C 0.859 177.173 176.600 -0.477 0.000 1.046 69 K CA 1.086 57.187 56.287 -0.310 0.000 0.945 69 K CB -0.326 31.933 32.500 -0.401 0.000 0.750 69 K HN 0.310 nan 8.250 nan 0.000 0.464 70 Y N -0.214 120.022 120.300 -0.106 0.000 2.584 70 Y HA 0.215 4.765 4.550 -0.000 0.000 0.254 70 Y C 1.052 176.872 175.900 -0.133 0.000 1.177 70 Y CA -0.240 57.792 58.100 -0.113 0.000 1.216 70 Y CB 0.865 39.220 38.460 -0.176 0.000 1.172 70 Y HN 0.117 nan 8.280 nan 0.000 0.529 71 G N 1.206 109.987 108.800 -0.032 0.000 2.323 71 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.292 71 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.292 71 G C 0.102 174.974 174.900 -0.045 0.000 1.040 71 G CA 0.294 45.372 45.100 -0.036 0.000 0.942 71 G HN 0.117 nan 8.290 nan 0.000 0.506 72 I N -0.776 119.745 120.570 -0.083 0.000 2.775 72 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 72 I C 1.691 177.786 176.117 -0.036 0.000 1.203 72 I CA 1.354 62.596 61.300 -0.095 0.000 1.433 72 I CB 0.157 38.066 38.000 -0.151 0.000 1.354 72 I HN 0.937 nan 8.210 nan 0.000 0.579 73 R N 2.984 123.472 120.500 -0.019 0.000 2.544 73 R HA 0.632 4.972 4.340 -0.000 0.000 0.303 73 R C 0.648 176.961 176.300 0.022 0.000 0.939 73 R CA 0.418 56.520 56.100 0.004 0.000 1.102 73 R CB 0.500 30.799 30.300 -0.000 0.000 1.440 73 R HN 1.379 nan 8.270 nan 0.000 0.532 74 G N -0.217 108.595 108.800 0.019 0.000 2.703 74 G HA2 0.593 4.552 3.960 -0.000 0.000 0.294 74 G HA3 0.593 4.552 3.960 -0.000 0.000 0.294 74 G C -1.063 173.858 174.900 0.035 0.000 1.451 74 G CA 0.286 45.407 45.100 0.035 0.000 0.869 74 G HN 1.068 nan 8.290 nan 0.000 0.516 75 I N -1.813 118.783 120.570 0.043 0.000 2.828 75 I HA 0.909 5.079 4.170 -0.000 0.000 0.302 75 I C -2.566 173.570 176.117 0.031 0.000 1.101 75 I CA -2.704 58.621 61.300 0.041 0.000 1.031 75 I CB 1.554 39.561 38.000 0.011 0.000 1.231 75 I HN 0.642 nan 8.210 nan 0.000 0.427 76 P HA 0.332 nan 4.420 nan 0.000 0.275 76 P C -0.331 177.014 177.300 0.075 0.000 1.227 76 P CA 0.212 63.359 63.100 0.078 0.000 0.781 76 P CB 0.873 32.607 31.700 0.057 0.000 0.906 77 T N 3.691 118.336 114.554 0.151 0.000 2.770 77 T HA 0.411 4.761 4.350 -0.000 0.000 0.283 77 T C 0.086 174.914 174.700 0.213 0.000 0.988 77 T CA -0.410 61.770 62.100 0.134 0.000 0.957 77 T CB 0.243 69.168 68.868 0.094 0.000 0.930 77 T HN 0.211 nan 8.240 nan 0.000 0.443 78 L N 4.466 125.746 121.223 0.094 0.000 2.262 78 L HA 0.502 4.841 4.340 -0.000 0.000 0.288 78 L C -0.763 176.188 176.870 0.135 0.000 1.035 78 L CA -0.908 53.997 54.840 0.108 0.000 0.820 78 L CB 0.791 42.848 42.059 -0.003 0.000 1.204 78 L HN 0.277 nan 8.230 nan 0.000 0.424 79 L N 4.682 126.033 121.223 0.213 0.000 2.305 79 L HA 0.487 4.826 4.340 -0.000 0.000 0.284 79 L C -0.521 176.391 176.870 0.071 0.000 1.013 79 L CA -0.147 54.751 54.840 0.096 0.000 0.819 79 L CB 1.741 43.888 42.059 0.147 0.000 1.227 79 L HN 0.468 nan 8.230 nan 0.000 0.417 80 L N 4.572 125.770 121.223 -0.042 0.000 2.272 80 L HA 0.523 4.863 4.340 -0.000 0.000 0.289 80 L C -1.212 175.554 176.870 -0.174 0.000 1.032 80 L CA -0.318 54.515 54.840 -0.013 0.000 0.810 80 L CB 0.644 42.691 42.059 -0.019 0.000 1.205 80 L HN 0.412 nan 8.230 nan 0.000 0.422 81 F N 3.643 123.591 119.950 -0.003 0.000 2.443 81 F HA 0.593 5.120 4.527 -0.000 0.000 0.335 81 F C 0.514 176.304 175.800 -0.016 0.000 1.104 81 F CA -0.437 57.561 58.000 -0.003 0.000 1.013 81 F CB 1.586 40.573 39.000 -0.022 0.000 1.136 81 F HN 0.364 nan 8.300 nan 0.000 0.470 82 K N 1.538 122.030 120.400 0.154 0.000 2.535 82 K HA 0.484 4.804 4.320 -0.000 0.000 0.253 82 K C -0.162 176.492 176.600 0.091 0.000 0.953 82 K CA -1.024 55.313 56.287 0.084 0.000 0.863 82 K CB 0.453 32.972 32.500 0.031 0.000 1.111 82 K HN 0.690 nan 8.250 nan 0.000 0.431 83 N N 1.104 119.848 118.700 0.073 0.000 2.705 83 N HA -0.212 4.528 4.740 -0.000 0.000 0.255 83 N C 1.088 176.650 175.510 0.087 0.000 1.008 83 N CA 2.643 55.728 53.050 0.059 0.000 0.742 83 N CB -1.150 37.362 38.487 0.041 0.000 0.906 83 N HN 1.830 nan 8.380 nan 0.000 0.541 84 G N -1.861 107.014 108.800 0.125 0.000 2.213 84 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 84 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 84 G C -0.112 174.966 174.900 0.297 0.000 0.991 84 G CA 0.406 45.605 45.100 0.165 0.000 0.629 84 G HN 0.540 nan 8.290 nan 0.000 0.517 85 E N -0.945 119.434 120.200 0.297 0.000 2.416 85 E HA 0.556 4.906 4.350 -0.000 0.000 0.273 85 E C -0.531 176.125 176.600 0.094 0.000 0.935 85 E CA -1.029 55.536 56.400 0.275 0.000 0.784 85 E CB 2.685 32.476 29.700 0.151 0.000 1.301 85 E HN 0.098 nan 8.360 nan 0.000 0.454 86 V N 1.984 121.828 119.914 -0.117 0.000 2.479 86 V HA 0.094 4.214 4.120 -0.000 0.000 0.281 86 V C 0.694 176.694 176.094 -0.157 0.000 1.031 86 V CA 0.710 62.776 62.300 -0.390 0.000 1.038 86 V CB 0.686 32.285 31.823 -0.374 0.000 0.981 86 V HN 0.906 nan 8.190 nan 0.000 0.478 87 A N 4.530 127.262 122.820 -0.147 0.000 1.920 87 A HA 0.736 5.055 4.320 -0.000 0.000 0.209 87 A C 1.024 178.571 177.584 -0.062 0.000 1.229 87 A CA 0.908 52.898 52.037 -0.078 0.000 0.671 87 A CB 0.141 19.097 19.000 -0.074 0.000 0.886 87 A HN 1.080 nan 8.150 nan 0.000 0.461 88 A N -1.833 120.954 122.820 -0.055 0.000 2.566 88 A HA 0.692 5.012 4.320 -0.000 0.000 0.292 88 A C -0.510 177.169 177.584 0.160 0.000 1.112 88 A CA 0.184 52.258 52.037 0.062 0.000 0.707 88 A CB 1.121 20.130 19.000 0.014 0.000 1.302 88 A HN 0.644 nan 8.150 nan 0.000 0.409 89 T N 0.050 114.740 114.554 0.227 0.000 2.993 89 T HA 0.654 5.004 4.350 -0.000 0.000 0.312 89 T C -1.580 173.112 174.700 -0.014 0.000 1.115 89 T CA -0.394 61.773 62.100 0.111 0.000 1.027 89 T CB 1.115 69.990 68.868 0.012 0.000 1.116 89 T HN 0.694 nan 8.240 nan 0.000 0.464 90 K N 2.801 123.088 120.400 -0.188 0.000 2.468 90 K HA 0.755 5.075 4.320 -0.000 0.000 0.252 90 K C -1.463 175.019 176.600 -0.197 0.000 0.932 90 K CA -0.588 55.493 56.287 -0.344 0.000 0.794 90 K CB 2.183 34.165 32.500 -0.863 0.000 1.241 90 K HN 0.509 nan 8.250 nan 0.000 0.428 91 V N 2.432 122.264 119.914 -0.136 0.000 2.555 91 V HA 0.943 5.063 4.120 -0.000 0.000 0.302 91 V C 0.188 176.237 176.094 -0.075 0.000 1.038 91 V CA -0.026 62.229 62.300 -0.075 0.000 0.887 91 V CB 1.180 32.978 31.823 -0.042 0.000 0.991 91 V HN 0.916 nan 8.190 nan 0.000 0.434 92 G N 3.153 111.923 108.800 -0.050 0.000 2.440 92 G HA2 0.387 4.347 3.960 -0.000 0.000 0.684 92 G HA3 0.387 4.347 3.960 -0.000 0.000 0.684 92 G C -0.342 174.528 174.900 -0.051 0.000 1.309 92 G CA -0.349 44.725 45.100 -0.043 0.000 0.931 92 G HN 1.525 nan 8.290 nan 0.000 0.612 93 A N 0.969 123.766 122.820 -0.037 0.000 2.990 93 A HA 0.604 4.924 4.320 -0.000 0.000 0.282 93 A C 1.073 178.629 177.584 -0.046 0.000 1.688 93 A CA -0.044 51.970 52.037 -0.038 0.000 1.391 93 A CB -0.735 18.250 19.000 -0.024 0.000 1.112 93 A HN 0.923 nan 8.150 nan 0.000 0.588 94 L N 1.457 122.641 121.223 -0.066 0.000 2.482 94 L HA 0.149 4.489 4.340 -0.000 0.000 0.273 94 L C 1.363 178.209 176.870 -0.041 0.000 1.228 94 L CA -0.136 54.666 54.840 -0.064 0.000 0.827 94 L CB 0.581 42.583 42.059 -0.095 0.000 1.099 94 L HN 0.749 nan 8.230 nan 0.000 0.494 95 S N 0.881 116.564 115.700 -0.027 0.000 2.669 95 S HA 0.153 4.623 4.470 -0.000 0.000 0.270 95 S C 0.833 175.428 174.600 -0.008 0.000 1.225 95 S CA -0.642 57.549 58.200 -0.015 0.000 0.991 95 S CB 1.457 64.653 63.200 -0.007 0.000 0.987 95 S HN 0.711 nan 8.310 nan 0.000 0.552 96 K N 0.740 121.139 120.400 -0.001 0.000 2.063 96 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 96 K C 2.062 178.680 176.600 0.029 0.000 1.048 96 K CA 1.643 57.937 56.287 0.011 0.000 0.928 96 K CB -1.308 31.203 32.500 0.017 0.000 0.713 96 K HN 0.817 nan 8.250 nan 0.000 0.442 97 G N 0.843 109.659 108.800 0.027 0.000 2.446 97 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 97 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 97 G C 1.343 176.268 174.900 0.043 0.000 1.168 97 G CA 0.819 45.941 45.100 0.037 0.000 0.771 97 G HN 0.457 nan 8.290 nan 0.000 0.551 98 Q N -0.399 119.419 119.800 0.029 0.000 2.170 98 Q HA 0.092 4.431 4.340 -0.000 0.000 0.203 98 Q C 2.584 178.619 176.000 0.058 0.000 0.976 98 Q CA 0.626 56.448 55.803 0.032 0.000 0.858 98 Q CB -0.181 28.557 28.738 -0.000 0.000 0.907 98 Q HN 0.434 nan 8.270 nan 0.000 0.433 99 L N 0.607 121.854 121.223 0.041 0.000 2.044 99 L HA -0.188 4.152 4.340 -0.000 0.000 0.205 99 L C 2.168 179.090 176.870 0.087 0.000 1.075 99 L CA 1.239 56.115 54.840 0.060 0.000 0.747 99 L CB -0.094 41.965 42.059 0.000 0.000 0.903 99 L HN 0.137 nan 8.230 nan 0.000 0.435 100 K N -0.215 120.230 120.400 0.075 0.000 2.074 100 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 100 K C 1.876 178.557 176.600 0.135 0.000 1.048 100 K CA 1.798 58.163 56.287 0.130 0.000 0.926 100 K CB -0.149 32.450 32.500 0.165 0.000 0.713 100 K HN 0.421 nan 8.250 nan 0.000 0.444 101 E N 0.092 120.362 120.200 0.117 0.000 2.051 101 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 101 E C 1.868 178.544 176.600 0.126 0.000 0.991 101 E CA 1.033 57.497 56.400 0.107 0.000 0.799 101 E CB -0.192 29.565 29.700 0.095 0.000 0.748 101 E HN 0.211 nan 8.360 nan 0.000 0.449 102 F N 1.665 121.611 119.950 -0.008 0.000 2.126 102 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 102 F C 1.806 177.590 175.800 -0.026 0.000 1.096 102 F CA 1.340 59.327 58.000 -0.021 0.000 1.255 102 F CB -0.201 38.776 39.000 -0.037 0.000 0.997 102 F HN -0.088 nan 8.300 nan 0.000 0.479 103 L N -0.276 120.902 121.223 -0.075 0.000 1.961 103 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 103 L C 2.381 179.209 176.870 -0.069 0.000 1.075 103 L CA 1.555 56.287 54.840 -0.180 0.000 0.749 103 L CB -1.102 40.801 42.059 -0.259 0.000 0.890 103 L HN 0.029 nan 8.230 nan 0.000 0.433 104 D N 0.632 121.077 120.400 0.076 0.000 2.160 104 D HA -0.282 4.358 4.640 -0.000 0.000 0.189 104 D C 2.102 178.401 176.300 -0.002 0.000 1.003 104 D CA 1.962 56.011 54.000 0.082 0.000 0.846 104 D CB -0.251 40.606 40.800 0.095 0.000 0.949 104 D HN 0.394 nan 8.370 nan 0.000 0.446 105 A N 0.798 123.601 122.820 -0.028 0.000 1.978 105 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 105 A C 1.979 179.500 177.584 -0.106 0.000 1.170 105 A CA 1.413 53.420 52.037 -0.050 0.000 0.636 105 A CB -0.272 18.711 19.000 -0.028 0.000 0.810 105 A HN 0.184 nan 8.150 nan 0.000 0.448 106 N N -0.671 117.908 118.700 -0.202 0.000 2.409 106 N HA 0.096 4.835 4.740 -0.000 0.000 0.174 106 N C 0.597 176.013 175.510 -0.157 0.000 1.037 106 N CA 0.011 52.912 53.050 -0.248 0.000 0.898 106 N CB -0.050 38.129 38.487 -0.513 0.000 1.010 106 N HN 0.236 nan 8.380 nan 0.000 0.445 107 L N 0.000 121.157 121.223 -0.110 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 107 L CB 0.000 42.069 42.059 0.017 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502