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 1cks_1_B DATA FIRST_RESID 2 DATA SEQUENCE AHKQIYYSDK YFDEHYEYRH VMLPRELSKQ VPKTHLMSEE EWRRLGVQQS DATA SEQUENCE LGWVHYMIHE PEPHILLFRR PLPKDQQK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.646 177.584 0.103 0.000 0.000 2 A CA 0.000 52.063 52.037 0.044 0.000 0.000 2 A CB 0.000 19.024 19.000 0.040 0.000 0.000 3 H N -0.717 118.353 119.070 0.000 0.000 3.570 3 H HA 0.554 5.111 4.556 0.001 0.000 0.299 3 H C -1.335 173.997 175.328 0.005 0.000 1.549 3 H CA 0.301 56.353 56.048 0.006 0.000 1.208 3 H CB 0.311 30.080 29.762 0.012 0.000 1.789 3 H HN 0.943 nan 8.280 nan 0.000 0.838 4 K N 0.939 121.246 120.400 -0.154 0.000 3.529 4 K HA 0.331 4.652 4.320 0.001 0.000 0.163 4 K C -1.218 175.220 176.600 -0.270 0.000 1.066 4 K CA -0.478 55.715 56.287 -0.156 0.000 0.748 4 K CB 0.216 32.687 32.500 -0.048 0.000 0.839 4 K HN 0.169 nan 8.250 nan 0.000 0.503 5 Q N 0.824 120.470 119.800 -0.257 0.000 2.193 5 Q HA 0.535 4.876 4.340 0.001 0.000 0.246 5 Q C -0.325 175.633 176.000 -0.070 0.000 0.959 5 Q CA -0.599 55.108 55.803 -0.161 0.000 0.904 5 Q CB 1.568 30.244 28.738 -0.104 0.000 1.238 5 Q HN 0.372 nan 8.270 nan 0.000 0.469 6 I N 1.241 121.783 120.570 -0.047 0.000 2.396 6 I HA 0.190 4.361 4.170 0.001 0.000 0.292 6 I C -0.920 175.134 176.117 -0.104 0.000 0.999 6 I CA -0.699 60.519 61.300 -0.138 0.000 1.310 6 I CB 0.590 38.447 38.000 -0.238 0.000 1.404 6 I HN 0.536 nan 8.210 nan 0.000 0.496 7 Y N 6.922 127.058 120.300 -0.273 0.000 2.330 7 Y HA 0.411 4.962 4.550 0.001 0.000 0.336 7 Y C -1.263 174.438 175.900 -0.332 0.000 1.036 7 Y CA -0.598 57.401 58.100 -0.169 0.000 1.125 7 Y CB 0.730 39.125 38.460 -0.108 0.000 1.194 7 Y HN 0.314 nan 8.280 nan 0.000 0.469 8 Y N 4.185 124.063 120.300 -0.704 0.000 2.334 8 Y HA 0.335 4.886 4.550 0.001 0.000 0.336 8 Y C 0.553 176.056 175.900 -0.661 0.000 0.960 8 Y CA -0.802 56.994 58.100 -0.506 0.000 1.164 8 Y CB 1.267 39.506 38.460 -0.367 0.000 1.155 8 Y HN 0.675 nan 8.280 nan 0.000 0.478 9 S N 1.808 117.356 115.700 -0.253 0.000 2.617 9 S HA 0.198 4.668 4.470 0.001 0.000 0.259 9 S C -0.190 174.379 174.600 -0.051 0.000 1.301 9 S CA -1.007 57.128 58.200 -0.108 0.000 0.984 9 S CB 0.613 63.828 63.200 0.026 0.000 0.954 9 S HN 0.567 nan 8.310 nan 0.000 0.572 10 D N 1.329 121.742 120.400 0.021 0.000 2.382 10 D HA 0.179 4.819 4.640 0.001 0.000 0.245 10 D C -0.038 176.368 176.300 0.178 0.000 1.120 10 D CA 0.104 54.149 54.000 0.076 0.000 0.890 10 D CB 0.586 41.435 40.800 0.081 0.000 1.201 10 D HN 0.496 nan 8.370 nan 0.000 0.433 11 K N 1.449 121.964 120.400 0.193 0.000 2.326 11 K HA 0.241 4.562 4.320 0.001 0.000 0.275 11 K C -0.344 176.479 176.600 0.371 0.000 1.018 11 K CA -0.195 56.248 56.287 0.262 0.000 0.962 11 K CB 0.607 33.273 32.500 0.276 0.000 0.953 11 K HN 0.419 nan 8.250 nan 0.000 0.475 12 Y N -0.306 120.159 120.300 0.275 0.000 2.715 12 Y HA 0.726 5.276 4.550 0.001 0.000 0.331 12 Y C -0.766 175.374 175.900 0.400 0.000 1.197 12 Y CA -1.931 56.289 58.100 0.199 0.000 1.079 12 Y CB 0.882 39.365 38.460 0.039 0.000 1.298 12 Y HN 0.538 nan 8.280 nan 0.000 0.477 13 F N -1.180 118.962 119.950 0.320 0.000 2.741 13 F HA 0.786 5.313 4.527 0.001 0.000 0.313 13 F C -1.509 174.483 175.800 0.320 0.000 1.153 13 F CA -1.019 57.140 58.000 0.266 0.000 0.931 13 F CB 1.359 40.424 39.000 0.109 0.000 1.335 13 F HN 0.610 nan 8.300 nan 0.000 0.460 14 D N -1.069 119.652 120.400 0.534 0.000 2.808 14 D HA 0.253 4.893 4.640 0.001 0.000 0.249 14 D C 0.397 176.867 176.300 0.283 0.000 1.151 14 D CA -0.396 53.820 54.000 0.360 0.000 1.089 14 D CB 0.029 41.066 40.800 0.395 0.000 1.295 14 D HN 0.643 nan 8.370 nan 0.000 0.631 15 E N -1.142 119.100 120.200 0.071 0.000 2.265 15 E HA -0.154 4.196 4.350 0.001 0.000 0.196 15 E C 0.909 177.252 176.600 -0.428 0.000 0.996 15 E CA 1.049 57.321 56.400 -0.213 0.000 0.832 15 E CB -0.100 29.346 29.700 -0.424 0.000 0.756 15 E HN 0.427 nan 8.360 nan 0.000 0.491 16 H N -2.238 116.812 119.070 -0.032 0.000 3.266 16 H HA 0.187 4.744 4.556 0.001 0.000 0.246 16 H C -0.087 174.891 175.328 -0.583 0.000 0.998 16 H CA 0.283 56.127 56.048 -0.339 0.000 1.152 16 H CB 0.739 30.204 29.762 -0.496 0.000 1.466 16 H HN 0.028 nan 8.280 nan 0.000 0.481 17 Y N 1.086 121.368 120.300 -0.030 0.000 2.576 17 Y HA 0.334 4.885 4.550 0.001 0.000 0.346 17 Y C 0.143 175.839 175.900 -0.341 0.000 1.018 17 Y CA -1.057 56.846 58.100 -0.329 0.000 1.050 17 Y CB 1.801 39.814 38.460 -0.745 0.000 1.280 17 Y HN -0.149 nan 8.280 nan 0.000 0.474 18 E N 1.063 121.137 120.200 -0.210 0.000 2.277 18 E HA 0.394 4.745 4.350 0.001 0.000 0.274 18 E C -1.703 174.735 176.600 -0.269 0.000 1.022 18 E CA -0.636 55.699 56.400 -0.108 0.000 0.853 18 E CB 1.390 31.030 29.700 -0.101 0.000 1.086 18 E HN 0.465 nan 8.360 nan 0.000 0.397 19 Y N 0.478 120.795 120.300 0.027 0.000 2.492 19 Y HA 0.439 4.989 4.550 0.001 0.000 0.346 19 Y C -0.177 175.629 175.900 -0.157 0.000 0.997 19 Y CA -1.042 56.973 58.100 -0.141 0.000 1.025 19 Y CB 2.023 40.020 38.460 -0.770 0.000 1.263 19 Y HN 0.509 nan 8.280 nan 0.000 0.454 20 R N -0.135 120.458 120.500 0.155 0.000 2.692 20 R HA 0.581 4.922 4.340 0.001 0.000 0.269 20 R C -2.101 174.347 176.300 0.246 0.000 1.030 20 R CA -0.945 55.212 56.100 0.095 0.000 0.882 20 R CB 1.525 31.667 30.300 -0.264 0.000 1.250 20 R HN 0.764 nan 8.270 nan 0.000 0.465 21 H N 0.196 119.273 119.070 0.012 0.000 2.499 21 H HA 0.645 5.202 4.556 0.001 0.000 0.340 21 H C -0.740 174.494 175.328 -0.157 0.000 1.148 21 H CA -1.435 54.587 56.048 -0.043 0.000 1.215 21 H CB 2.489 32.250 29.762 -0.001 0.000 1.529 21 H HN 0.141 nan 8.280 nan 0.000 0.510 22 V N 3.341 123.183 119.914 -0.120 0.000 2.680 22 V HA 0.263 4.383 4.120 0.001 0.000 0.309 22 V C -0.367 175.609 176.094 -0.198 0.000 1.052 22 V CA -0.643 61.487 62.300 -0.282 0.000 0.908 22 V CB 2.095 33.657 31.823 -0.434 0.000 1.001 22 V HN 0.688 nan 8.190 nan 0.000 0.431 23 M N 4.850 124.350 119.600 -0.166 0.000 2.243 23 M HA 0.574 5.054 4.480 0.001 0.000 0.324 23 M C -1.215 175.008 176.300 -0.129 0.000 1.031 23 M CA -0.241 55.001 55.300 -0.097 0.000 0.949 23 M CB 1.664 34.265 32.600 0.001 0.000 1.615 23 M HN 0.425 nan 8.290 nan 0.000 0.430 24 L N 5.570 126.721 121.223 -0.120 0.000 2.322 24 L HA 0.591 4.932 4.340 0.001 0.000 0.279 24 L C -1.792 175.034 176.870 -0.073 0.000 1.036 24 L CA -1.965 52.812 54.840 -0.105 0.000 0.807 24 L CB 0.926 42.925 42.059 -0.100 0.000 1.226 24 L HN 0.453 nan 8.230 nan 0.000 0.433 25 P HA 0.044 nan 4.420 nan 0.000 0.267 25 P C 0.243 177.522 177.300 -0.035 0.000 1.200 25 P CA -0.202 62.871 63.100 -0.045 0.000 0.772 25 P CB 0.906 32.580 31.700 -0.044 0.000 0.855 26 R N 1.329 121.814 120.500 -0.025 0.000 2.103 26 R HA -0.212 4.129 4.340 0.001 0.000 0.242 26 R C 2.297 178.589 176.300 -0.013 0.000 1.142 26 R CA 2.347 58.436 56.100 -0.017 0.000 0.960 26 R CB -0.158 30.136 30.300 -0.010 0.000 0.858 26 R HN 0.689 nan 8.270 nan 0.000 0.439 27 E N -0.130 120.064 120.200 -0.010 0.000 2.077 27 E HA -0.208 4.143 4.350 0.001 0.000 0.193 27 E C 1.710 178.305 176.600 -0.008 0.000 0.989 27 E CA 1.054 57.451 56.400 -0.005 0.000 0.800 27 E CB -0.316 29.384 29.700 0.000 0.000 0.746 27 E HN 0.135 nan 8.360 nan 0.000 0.452 28 L N 1.669 122.883 121.223 -0.015 0.000 2.156 28 L HA -0.044 4.297 4.340 0.001 0.000 0.208 28 L C 2.458 179.314 176.870 -0.024 0.000 1.095 28 L CA 1.843 56.672 54.840 -0.018 0.000 0.770 28 L CB -0.560 41.482 42.059 -0.027 0.000 0.914 28 L HN 0.366 nan 8.230 nan 0.000 0.439 29 S N -1.986 113.696 115.700 -0.030 0.000 2.555 29 S HA -0.124 4.347 4.470 0.001 0.000 0.230 29 S C 1.867 176.456 174.600 -0.019 0.000 0.978 29 S CA 0.499 58.680 58.200 -0.033 0.000 0.934 29 S CB -0.196 62.983 63.200 -0.035 0.000 0.766 29 S HN 0.153 nan 8.310 nan 0.000 0.533 30 K N 1.363 121.756 120.400 -0.011 0.000 2.418 30 K HA 0.202 4.523 4.320 0.001 0.000 0.195 30 K C 1.688 178.287 176.600 -0.002 0.000 1.035 30 K CA 0.665 56.949 56.287 -0.004 0.000 1.003 30 K CB -0.118 32.382 32.500 -0.000 0.000 0.793 30 K HN 0.614 nan 8.250 nan 0.000 0.494 31 Q N -0.276 119.521 119.800 -0.004 0.000 2.246 31 Q HA 0.160 4.501 4.340 0.001 0.000 0.202 31 Q C -0.575 175.422 176.000 -0.005 0.000 0.883 31 Q CA -0.170 55.634 55.803 0.001 0.000 0.952 31 Q CB 0.960 29.701 28.738 0.006 0.000 1.078 31 Q HN -0.099 nan 8.270 nan 0.000 0.493 32 V N 3.234 123.137 119.914 -0.018 0.000 2.461 32 V HA 0.183 4.304 4.120 0.001 0.000 0.275 32 V C -2.028 174.043 176.094 -0.038 0.000 1.047 32 V CA -1.857 60.424 62.300 -0.032 0.000 0.955 32 V CB 0.721 32.516 31.823 -0.045 0.000 0.988 32 V HN 0.111 nan 8.190 nan 0.000 0.471 33 P HA 0.091 nan 4.420 nan 0.000 0.264 33 P C 0.350 177.589 177.300 -0.100 0.000 1.183 33 P CA 0.120 63.133 63.100 -0.146 0.000 0.763 33 P CB 0.416 31.822 31.700 -0.491 0.000 0.807 34 K N 0.781 121.152 120.400 -0.049 0.000 2.361 34 K HA 0.035 4.355 4.320 0.001 0.000 0.194 34 K C 1.115 177.712 176.600 -0.005 0.000 1.032 34 K CA 0.927 57.204 56.287 -0.017 0.000 1.048 34 K CB 0.127 32.629 32.500 0.004 0.000 0.842 34 K HN 0.554 nan 8.250 nan 0.000 0.526 35 T N -1.749 112.815 114.554 0.015 0.000 2.985 35 T HA 0.057 4.407 4.350 0.001 0.000 0.254 35 T C 0.251 175.039 174.700 0.146 0.000 1.021 35 T CA -0.277 61.873 62.100 0.084 0.000 0.957 35 T CB -0.250 68.696 68.868 0.131 0.000 1.047 35 T HN 0.388 nan 8.240 nan 0.000 0.511 36 H N -0.919 118.171 119.070 0.033 0.000 2.990 36 H HA 0.698 5.255 4.556 0.001 0.000 0.336 36 H C -1.186 174.168 175.328 0.045 0.000 1.306 36 H CA -1.439 54.626 56.048 0.028 0.000 1.118 36 H CB 0.536 30.319 29.762 0.034 0.000 1.856 36 H HN 0.006 nan 8.280 nan 0.000 0.538 37 L N 1.303 122.584 121.223 0.097 0.000 2.436 37 L HA 0.306 4.647 4.340 0.001 0.000 0.265 37 L C 0.259 177.282 176.870 0.256 0.000 1.168 37 L CA -0.477 54.376 54.840 0.021 0.000 0.815 37 L CB 0.606 42.609 42.059 -0.093 0.000 1.109 37 L HN 0.499 nan 8.230 nan 0.000 0.462 38 M N 0.979 120.842 119.600 0.438 0.000 2.409 38 M HA 0.282 4.762 4.480 0.001 0.000 0.329 38 M C 0.281 176.805 176.300 0.373 0.000 1.180 38 M CA -0.368 55.169 55.300 0.395 0.000 1.053 38 M CB 1.879 34.715 32.600 0.393 0.000 1.586 38 M HN 0.749 nan 8.290 nan 0.000 0.461 39 S N -0.022 115.803 115.700 0.209 0.000 2.669 39 S HA 0.183 4.654 4.470 0.001 0.000 0.270 39 S C 0.798 175.268 174.600 -0.216 0.000 1.225 39 S CA -0.646 57.602 58.200 0.080 0.000 0.991 39 S CB 1.194 64.404 63.200 0.017 0.000 0.987 39 S HN 0.850 nan 8.310 nan 0.000 0.552 40 E N 0.698 120.653 120.200 -0.407 0.000 2.118 40 E HA -0.250 4.100 4.350 0.001 0.000 0.195 40 E C 2.004 178.036 176.600 -0.947 0.000 0.992 40 E CA 1.637 57.352 56.400 -1.141 0.000 0.804 40 E CB -0.192 29.173 29.700 -0.559 0.000 0.741 40 E HN 0.818 nan 8.360 nan 0.000 0.458 41 E N 0.679 120.620 120.200 -0.431 0.000 2.106 41 E HA -0.257 4.094 4.350 0.001 0.000 0.192 41 E C 1.628 178.108 176.600 -0.200 0.000 0.984 41 E CA 1.453 57.693 56.400 -0.267 0.000 0.806 41 E CB -0.167 29.452 29.700 -0.136 0.000 0.750 41 E HN 0.428 nan 8.360 nan 0.000 0.458 42 E N 0.565 120.676 120.200 -0.148 0.000 2.072 42 E HA -0.089 4.262 4.350 0.001 0.000 0.190 42 E C 2.132 178.762 176.600 0.050 0.000 0.982 42 E CA 1.444 57.834 56.400 -0.017 0.000 0.803 42 E CB -0.378 29.365 29.700 0.071 0.000 0.755 42 E HN 0.610 nan 8.360 nan 0.000 0.453 43 W N 0.952 122.265 121.300 0.023 0.000 2.476 43 W HA 0.055 4.715 4.660 0.001 0.000 0.281 43 W C 1.534 178.056 176.519 0.005 0.000 1.230 43 W CA -0.013 57.322 57.345 -0.017 0.000 1.287 43 W CB -0.486 28.949 29.460 -0.042 0.000 1.108 43 W HN -0.085 nan 8.180 nan 0.000 0.567 44 R N 0.961 121.526 120.500 0.108 0.000 2.096 44 R HA -0.114 4.226 4.340 0.001 0.000 0.235 44 R C 2.459 178.809 176.300 0.084 0.000 1.127 44 R CA 1.773 57.944 56.100 0.118 0.000 0.968 44 R CB -0.439 29.799 30.300 -0.103 0.000 0.861 44 R HN 0.114 nan 8.270 nan 0.000 0.440 45 R N 0.582 121.099 120.500 0.029 0.000 2.096 45 R HA -0.067 4.273 4.340 0.001 0.000 0.235 45 R C 2.108 178.441 176.300 0.055 0.000 1.127 45 R CA 1.052 57.171 56.100 0.031 0.000 0.968 45 R CB -0.225 30.084 30.300 0.014 0.000 0.861 45 R HN 0.179 nan 8.270 nan 0.000 0.440 46 L N -0.970 120.301 121.223 0.080 0.000 2.450 46 L HA -0.039 4.302 4.340 0.001 0.000 0.224 46 L C 1.187 178.098 176.870 0.069 0.000 1.149 46 L CA 1.029 55.908 54.840 0.065 0.000 0.816 46 L CB 0.030 42.127 42.059 0.063 0.000 0.932 46 L HN 0.616 nan 8.230 nan 0.000 0.449 47 G N -0.920 107.943 108.800 0.105 0.000 2.148 47 G HA2 -0.212 3.749 3.960 0.001 0.000 0.203 47 G HA3 -0.212 3.749 3.960 0.001 0.000 0.203 47 G C 0.109 175.105 174.900 0.161 0.000 0.993 47 G CA -0.140 45.025 45.100 0.108 0.000 0.661 47 G HN 0.041 nan 8.290 nan 0.000 0.518 48 V N 2.494 122.540 119.914 0.219 0.000 2.470 48 V HA 0.428 4.549 4.120 0.001 0.000 0.276 48 V C 0.718 177.025 176.094 0.356 0.000 1.040 48 V CA 0.513 62.959 62.300 0.244 0.000 1.008 48 V CB 1.209 33.109 31.823 0.127 0.000 0.990 48 V HN 0.597 nan 8.190 nan 0.000 0.477 49 Q N 5.145 125.137 119.800 0.320 0.000 2.368 49 Q HA 0.686 5.027 4.340 0.001 0.000 0.263 49 Q C -0.981 175.070 176.000 0.085 0.000 1.009 49 Q CA -0.707 55.206 55.803 0.185 0.000 0.818 49 Q CB 1.811 30.586 28.738 0.063 0.000 1.239 49 Q HN 0.744 nan 8.270 nan 0.000 0.464 50 Q N 1.086 121.007 119.800 0.202 0.000 2.501 50 Q HA 0.446 4.787 4.340 0.001 0.000 0.288 50 Q C -0.872 175.320 176.000 0.321 0.000 1.051 50 Q CA -0.830 55.057 55.803 0.139 0.000 0.788 50 Q CB 2.477 31.209 28.738 -0.010 0.000 1.469 50 Q HN 0.888 nan 8.270 nan 0.000 0.416 51 S N -0.108 115.824 115.700 0.386 0.000 2.686 51 S HA 0.412 4.883 4.470 0.001 0.000 0.270 51 S C 0.258 175.103 174.600 0.408 0.000 1.194 51 S CA -0.895 57.499 58.200 0.323 0.000 0.990 51 S CB 0.396 63.727 63.200 0.219 0.000 1.029 51 S HN 0.614 nan 8.310 nan 0.000 0.560 52 L N 1.144 122.499 121.223 0.221 0.000 2.540 52 L HA 0.334 4.675 4.340 0.001 0.000 0.276 52 L C 1.360 178.284 176.870 0.090 0.000 1.212 52 L CA 1.725 56.660 54.840 0.159 0.000 0.893 52 L CB -0.282 41.818 42.059 0.069 0.000 1.138 52 L HN 1.272 nan 8.230 nan 0.000 0.491 53 G N 3.360 112.248 108.800 0.147 0.000 2.195 53 G HA2 -0.263 3.697 3.960 0.001 0.000 0.224 53 G HA3 -0.263 3.697 3.960 0.001 0.000 0.224 53 G C -0.243 174.680 174.900 0.038 0.000 0.990 53 G CA -0.192 44.930 45.100 0.036 0.000 0.639 53 G HN 0.650 nan 8.290 nan 0.000 0.514 54 W N 0.401 121.832 121.300 0.218 0.000 2.216 54 W HA 0.516 5.177 4.660 0.001 0.000 0.326 54 W C 0.409 177.095 176.519 0.278 0.000 1.319 54 W CA -0.456 56.982 57.345 0.155 0.000 1.213 54 W CB 1.162 30.634 29.460 0.021 0.000 1.171 54 W HN 0.097 nan 8.180 nan 0.000 0.557 55 V N 3.802 123.979 119.914 0.438 0.000 2.417 55 V HA 0.079 4.199 4.120 0.001 0.000 0.291 55 V C 0.103 176.450 176.094 0.422 0.000 1.024 55 V CA -1.090 61.455 62.300 0.408 0.000 0.861 55 V CB 1.139 33.114 31.823 0.253 0.000 0.985 55 V HN 0.474 nan 8.190 nan 0.000 0.436 56 H N 5.166 124.422 119.070 0.310 0.000 3.160 56 H HA 0.085 4.641 4.556 0.001 0.000 0.257 56 H C 0.249 175.687 175.328 0.183 0.000 1.140 56 H CA -0.047 56.105 56.048 0.172 0.000 1.492 56 H CB 0.480 30.350 29.762 0.180 0.000 1.529 56 H HN 0.845 nan 8.280 nan 0.000 0.490 57 Y N 3.805 124.088 120.300 -0.029 0.000 2.442 57 Y HA 0.339 4.890 4.550 0.001 0.000 0.250 57 Y C -0.372 175.456 175.900 -0.122 0.000 1.113 57 Y CA -0.701 57.355 58.100 -0.073 0.000 1.273 57 Y CB 0.615 39.053 38.460 -0.035 0.000 1.138 57 Y HN 0.411 nan 8.280 nan 0.000 0.522 58 M N 0.846 119.985 119.600 -0.768 0.000 2.490 58 M HA 0.415 4.896 4.480 0.001 0.000 0.286 58 M C -2.256 173.796 176.300 -0.414 0.000 1.185 58 M CA -0.769 54.175 55.300 -0.594 0.000 0.912 58 M CB 1.810 33.947 32.600 -0.771 0.000 1.744 58 M HN -0.082 nan 8.290 nan 0.000 0.494 59 I N 3.275 123.703 120.570 -0.237 0.000 2.395 59 I HA 0.220 4.390 4.170 0.001 0.000 0.289 59 I C 0.210 176.286 176.117 -0.068 0.000 1.023 59 I CA -0.124 61.120 61.300 -0.093 0.000 1.350 59 I CB 0.869 38.826 38.000 -0.072 0.000 1.409 59 I HN 0.696 nan 8.210 nan 0.000 0.507 60 H N 6.403 125.405 119.070 -0.113 0.000 2.764 60 H HA 0.073 4.629 4.556 0.001 0.000 0.341 60 H C -0.102 175.175 175.328 -0.084 0.000 1.072 60 H CA -0.523 55.454 56.048 -0.118 0.000 1.444 60 H CB 0.885 30.576 29.762 -0.119 0.000 1.458 60 H HN 0.634 nan 8.280 nan 0.000 0.572 61 E N 5.179 125.048 120.200 -0.551 0.000 2.502 61 E HA 0.088 4.439 4.350 0.001 0.000 0.261 61 E C -2.533 173.803 176.600 -0.439 0.000 0.974 61 E CA -1.608 54.529 56.400 -0.437 0.000 0.936 61 E CB -0.061 29.412 29.700 -0.378 0.000 0.926 61 E HN 0.371 nan 8.360 nan 0.000 0.459 62 P HA 0.085 nan 4.420 nan 0.000 0.281 62 P C -0.790 176.411 177.300 -0.165 0.000 1.252 62 P CA -0.181 62.834 63.100 -0.141 0.000 0.778 62 P CB 0.712 32.367 31.700 -0.076 0.000 0.895 63 E N 3.959 124.067 120.200 -0.153 0.000 2.313 63 E HA 0.263 4.614 4.350 0.001 0.000 0.276 63 E C -1.910 174.496 176.600 -0.322 0.000 1.031 63 E CA -1.679 54.618 56.400 -0.171 0.000 0.857 63 E CB -0.305 29.335 29.700 -0.100 0.000 1.040 63 E HN 0.368 nan 8.360 nan 0.000 0.408 64 P HA 0.066 nan 4.420 nan 0.000 0.271 64 P C -0.977 176.036 177.300 -0.478 0.000 1.244 64 P CA 0.103 62.970 63.100 -0.388 0.000 0.793 64 P CB 0.311 31.938 31.700 -0.123 0.000 0.984 65 H N -0.240 118.828 119.070 -0.002 0.000 2.638 65 H HA 0.524 5.081 4.556 0.001 0.000 0.303 65 H C -0.388 174.942 175.328 0.003 0.000 1.034 65 H CA -0.377 55.670 56.048 -0.003 0.000 1.225 65 H CB -0.192 29.569 29.762 -0.002 0.000 1.394 65 H HN 0.168 nan 8.280 nan 0.000 0.477 66 I N 3.957 124.564 120.570 0.061 0.000 2.359 66 I HA 0.219 4.390 4.170 0.001 0.000 0.294 66 I C -0.371 175.757 176.117 0.019 0.000 0.987 66 I CA -0.508 60.816 61.300 0.040 0.000 1.225 66 I CB 1.262 39.265 38.000 0.006 0.000 1.366 66 I HN 0.371 nan 8.210 nan 0.000 0.466 67 L N 6.862 128.101 121.223 0.028 0.000 2.309 67 L HA 0.509 4.849 4.340 0.001 0.000 0.282 67 L C -0.859 175.934 176.870 -0.129 0.000 1.036 67 L CA -0.817 53.975 54.840 -0.081 0.000 0.806 67 L CB 1.247 43.281 42.059 -0.042 0.000 1.220 67 L HN 0.369 nan 8.230 nan 0.000 0.429 68 L N 3.363 124.434 121.223 -0.253 0.000 2.282 68 L HA 0.503 4.844 4.340 0.001 0.000 0.288 68 L C -0.675 175.964 176.870 -0.386 0.000 1.033 68 L CA 0.179 54.909 54.840 -0.184 0.000 0.807 68 L CB 0.960 42.954 42.059 -0.109 0.000 1.209 68 L HN 0.253 nan 8.230 nan 0.000 0.423 69 F N 2.109 122.059 119.950 0.001 0.000 2.508 69 F HA 0.727 5.255 4.527 0.001 0.000 0.325 69 F C 0.179 175.978 175.800 -0.001 0.000 1.090 69 F CA -0.646 57.354 58.000 -0.000 0.000 0.945 69 F CB 1.926 40.926 39.000 0.000 0.000 1.156 69 F HN 0.354 nan 8.300 nan 0.000 0.463 70 R N 2.456 123.062 120.500 0.176 0.000 2.725 70 R HA 0.788 5.129 4.340 0.001 0.000 0.277 70 R C -1.484 174.874 176.300 0.096 0.000 0.987 70 R CA -0.909 55.251 56.100 0.099 0.000 0.901 70 R CB 2.317 32.646 30.300 0.048 0.000 1.207 70 R HN 0.924 nan 8.270 nan 0.000 0.463 71 R N 2.674 123.212 120.500 0.064 0.000 2.643 71 R HA 0.500 4.841 4.340 0.001 0.000 0.269 71 R C -2.642 173.676 176.300 0.030 0.000 1.037 71 R CA -1.598 54.531 56.100 0.048 0.000 0.894 71 R CB 1.290 31.616 30.300 0.042 0.000 1.238 71 R HN 0.436 nan 8.270 nan 0.000 0.459 72 P HA 0.045 nan 4.420 nan 0.000 0.265 72 P C -0.434 176.873 177.300 0.012 0.000 1.193 72 P CA -0.147 62.962 63.100 0.015 0.000 0.765 72 P CB 0.707 32.414 31.700 0.013 0.000 0.823 73 L N 4.641 125.870 121.223 0.010 0.000 2.452 73 L HA 0.217 4.558 4.340 0.001 0.000 0.267 73 L C -1.773 175.100 176.870 0.005 0.000 1.188 73 L CA -1.988 52.857 54.840 0.007 0.000 0.821 73 L CB -0.426 41.636 42.059 0.006 0.000 1.102 73 L HN 0.264 nan 8.230 nan 0.000 0.470 74 P HA -0.044 nan 4.420 nan 0.000 0.265 74 P C 0.059 177.360 177.300 0.002 0.000 1.187 74 P CA -0.086 63.015 63.100 0.003 0.000 0.766 74 P CB 0.435 32.136 31.700 0.001 0.000 0.820 75 K N 2.544 122.945 120.400 0.002 0.000 2.089 75 K HA -0.195 4.125 4.320 0.001 0.000 0.210 75 K C 1.157 177.758 176.600 0.001 0.000 1.048 75 K CA 2.120 58.408 56.287 0.002 0.000 0.926 75 K CB -0.931 31.570 32.500 0.002 0.000 0.714 75 K HN 0.649 nan 8.250 nan 0.000 0.448 76 D N -0.125 120.276 120.400 0.001 0.000 2.378 76 D HA -0.115 4.525 4.640 0.001 0.000 0.227 76 D C 1.225 177.525 176.300 0.001 0.000 1.012 76 D CA 0.736 54.736 54.000 0.001 0.000 0.905 76 D CB -0.150 40.651 40.800 0.000 0.000 0.895 76 D HN 0.276 nan 8.370 nan 0.000 0.532 77 Q N -0.668 119.132 119.800 0.001 0.000 2.281 77 Q HA 0.140 4.480 4.340 0.001 0.000 0.215 77 Q C 0.325 176.327 176.000 0.002 0.000 0.867 77 Q CA -0.132 55.672 55.803 0.001 0.000 0.940 77 Q CB 0.666 29.405 28.738 0.002 0.000 1.111 77 Q HN 0.385 nan 8.270 nan 0.000 0.513 78 Q N 0.565 120.366 119.800 0.002 0.000 2.368 78 Q HA 0.289 4.629 4.340 0.001 0.000 0.237 78 Q C -0.531 175.470 176.000 0.001 0.000 0.987 78 Q CA 0.430 56.235 55.803 0.002 0.000 0.896 78 Q CB 1.067 29.807 28.738 0.002 0.000 1.241 78 Q HN -0.061 nan 8.270 nan 0.000 0.485 79 K N 0.000 120.401 120.400 0.001 0.000 2.780 79 K HA 0.000 4.321 4.320 0.001 0.000 0.191 79 K CA 0.000 56.287 56.287 0.001 0.000 0.838 79 K CB 0.000 32.500 32.500 0.001 0.000 1.064 79 K HN 0.000 nan 8.250 nan 0.000 0.543