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 1n5z_1_B DATA FIRST_RESID 11 DATA SEQUENCE PSKLEFARAL YDFVPENPEM EVALKKGDLM AILSKKDPLG RDSDWWKVRT DATA SEQUENCE KNGNIGYIPY NYIEIIKRR 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 11 P HA 0.000 nan 4.420 nan 0.000 0.000 11 P C 0.000 177.290 177.300 -0.017 0.000 0.000 11 P CA 0.000 63.080 63.100 -0.033 0.000 0.000 11 P CB 0.000 31.685 31.700 -0.026 0.000 0.000 12 S N -1.330 114.360 115.700 -0.017 0.000 3.472 12 S HA 0.255 4.725 4.470 0.000 0.000 0.247 12 S C 0.375 174.980 174.600 0.008 0.000 1.084 12 S CA -0.276 57.923 58.200 -0.000 0.000 0.795 12 S CB 0.630 63.829 63.200 -0.002 0.000 0.892 12 S HN -0.012 nan 8.310 nan 0.000 0.513 13 K N 1.883 122.278 120.400 -0.007 0.000 2.285 13 K HA 0.572 4.892 4.320 0.000 0.000 0.286 13 K C -1.433 175.140 176.600 -0.044 0.000 1.072 13 K CA -0.372 55.911 56.287 -0.007 0.000 0.913 13 K CB 1.362 33.855 32.500 -0.013 0.000 1.067 13 K HN 0.372 nan 8.250 nan 0.000 0.479 14 L N 2.030 123.224 121.223 -0.048 0.000 2.410 14 L HA 0.346 4.686 4.340 0.000 0.000 0.270 14 L C -0.680 176.052 176.870 -0.230 0.000 0.983 14 L CA -0.267 54.464 54.840 -0.181 0.000 0.822 14 L CB 1.737 43.662 42.059 -0.223 0.000 1.285 14 L HN 0.519 nan 8.230 nan 0.000 0.409 15 E N 3.315 123.354 120.200 -0.268 0.000 2.349 15 E HA 0.490 4.840 4.350 0.000 0.000 0.262 15 E C -1.387 174.989 176.600 -0.373 0.000 1.088 15 E CA -0.150 56.144 56.400 -0.176 0.000 0.899 15 E CB 1.146 30.773 29.700 -0.121 0.000 1.044 15 E HN 0.501 nan 8.360 nan 0.000 0.420 16 F N -0.199 119.761 119.950 0.017 0.000 2.613 16 F HA 0.688 5.214 4.527 -0.001 0.000 0.314 16 F C -0.134 175.695 175.800 0.049 0.000 1.075 16 F CA -0.606 57.411 58.000 0.029 0.000 0.945 16 F CB 2.117 41.128 39.000 0.019 0.000 1.310 16 F HN 0.500 nan 8.300 nan 0.000 0.467 17 A N 1.657 124.639 122.820 0.270 0.000 2.602 17 A HA 0.884 5.204 4.320 0.000 0.000 0.290 17 A C -1.543 176.123 177.584 0.138 0.000 1.114 17 A CA -0.993 51.150 52.037 0.177 0.000 0.683 17 A CB 2.109 21.212 19.000 0.171 0.000 1.281 17 A HN 0.825 nan 8.150 nan 0.000 0.416 18 R N 0.461 121.012 120.500 0.085 0.000 2.740 18 R HA 0.807 5.148 4.340 0.000 0.000 0.282 18 R C -0.162 176.154 176.300 0.027 0.000 0.969 18 R CA -0.145 55.986 56.100 0.051 0.000 0.918 18 R CB 1.894 32.206 30.300 0.020 0.000 1.175 18 R HN 1.221 nan 8.270 nan 0.000 0.464 19 A N 3.533 126.371 122.820 0.030 0.000 2.488 19 A HA 0.199 4.519 4.320 0.000 0.000 0.249 19 A C 0.792 178.330 177.584 -0.076 0.000 1.083 19 A CA -0.550 51.500 52.037 0.023 0.000 0.768 19 A CB 0.068 19.111 19.000 0.073 0.000 1.017 19 A HN 0.885 nan 8.150 nan 0.000 0.496 20 L N 1.232 122.351 121.223 -0.174 0.000 2.202 20 L HA 0.115 4.455 4.340 0.000 0.000 0.205 20 L C -0.159 176.239 176.870 -0.786 0.000 1.083 20 L CA 0.748 55.274 54.840 -0.523 0.000 0.790 20 L CB -0.275 41.363 42.059 -0.703 0.000 0.942 20 L HN 0.777 nan 8.230 nan 0.000 0.452 21 Y N -1.762 118.507 120.300 -0.053 0.000 2.605 21 Y HA 0.344 4.894 4.550 0.000 0.000 0.343 21 Y C -0.258 175.725 175.900 0.138 0.000 1.036 21 Y CA -1.791 56.299 58.100 -0.016 0.000 1.065 21 Y CB 0.575 38.935 38.460 -0.168 0.000 1.288 21 Y HN -0.192 nan 8.280 nan 0.000 0.481 22 D N 1.025 121.615 120.400 0.316 0.000 2.399 22 D HA 0.155 4.795 4.640 0.000 0.000 0.241 22 D C -1.239 175.317 176.300 0.427 0.000 1.133 22 D CA 0.594 54.761 54.000 0.279 0.000 0.890 22 D CB 0.882 41.790 40.800 0.180 0.000 1.201 22 D HN 0.339 nan 8.370 nan 0.000 0.432 23 F N 1.680 121.726 119.950 0.161 0.000 2.562 23 F HA 0.308 4.835 4.527 0.000 0.000 0.319 23 F C -1.345 174.492 175.800 0.062 0.000 1.154 23 F CA -0.911 57.148 58.000 0.099 0.000 0.931 23 F CB 1.205 40.216 39.000 0.018 0.000 1.198 23 F HN -0.002 nan 8.300 nan 0.000 0.444 24 V N 7.890 127.407 119.914 -0.661 0.000 2.370 24 V HA 0.420 4.541 4.120 0.000 0.000 0.279 24 V C -2.084 173.384 176.094 -1.043 0.000 1.029 24 V CA -1.858 60.063 62.300 -0.631 0.000 0.870 24 V CB 1.183 32.851 31.823 -0.258 0.000 0.984 24 V HN 0.619 nan 8.190 nan 0.000 0.451 25 P HA 0.205 nan 4.420 nan 0.000 0.269 25 P C 0.154 177.339 177.300 -0.192 0.000 1.215 25 P CA -0.030 62.815 63.100 -0.425 0.000 0.780 25 P CB 0.929 32.554 31.700 -0.125 0.000 0.898 26 E N 0.036 120.209 120.200 -0.046 0.000 2.413 26 E HA 0.094 4.444 4.350 0.000 0.000 0.203 26 E C -0.099 176.483 176.600 -0.029 0.000 0.957 26 E CA 0.293 56.674 56.400 -0.031 0.000 0.950 26 E CB 0.150 29.851 29.700 0.003 0.000 0.957 26 E HN 0.395 nan 8.360 nan 0.000 0.497 27 N N 1.597 120.287 118.700 -0.015 0.000 2.746 27 N HA 0.149 4.889 4.740 0.000 0.000 0.250 27 N C -2.440 173.078 175.510 0.013 0.000 1.146 27 N CA -1.148 51.890 53.050 -0.020 0.000 0.828 27 N CB 1.615 40.068 38.487 -0.057 0.000 1.158 27 N HN -0.083 nan 8.380 nan 0.000 0.519 28 P HA -0.094 nan 4.420 nan 0.000 0.223 28 P C 0.887 178.209 177.300 0.038 0.000 1.144 28 P CA 1.142 64.255 63.100 0.023 0.000 0.783 28 P CB 0.489 32.192 31.700 0.004 0.000 0.771 29 E N -1.413 118.804 120.200 0.028 0.000 2.208 29 E HA -0.031 4.319 4.350 0.000 0.000 0.193 29 E C 1.671 178.312 176.600 0.068 0.000 0.988 29 E CA 1.009 57.431 56.400 0.036 0.000 0.828 29 E CB -0.195 29.515 29.700 0.017 0.000 0.763 29 E HN 0.338 nan 8.360 nan 0.000 0.478 30 M N -0.211 119.438 119.600 0.082 0.000 2.470 30 M HA 0.134 4.614 4.480 0.000 0.000 0.262 30 M C -0.076 176.379 176.300 0.258 0.000 1.211 30 M CA 0.238 55.627 55.300 0.149 0.000 1.125 30 M CB 0.899 33.528 32.600 0.048 0.000 1.480 30 M HN -0.109 nan 8.290 nan 0.000 0.541 31 E N 1.553 121.887 120.200 0.224 0.000 2.207 31 E HA 0.520 4.870 4.350 0.000 0.000 0.270 31 E C -0.713 176.053 176.600 0.276 0.000 0.927 31 E CA -0.883 55.731 56.400 0.356 0.000 0.799 31 E CB 2.563 32.541 29.700 0.463 0.000 1.172 31 E HN 0.022 nan 8.360 nan 0.000 0.404 32 V N -1.527 118.576 119.914 0.315 0.000 2.994 32 V HA 0.843 4.963 4.120 0.000 0.000 0.318 32 V C 0.150 176.394 176.094 0.250 0.000 1.085 32 V CA -1.090 61.338 62.300 0.213 0.000 0.998 32 V CB 1.364 33.284 31.823 0.162 0.000 1.063 32 V HN 0.825 nan 8.190 nan 0.000 0.447 33 A N 2.667 125.566 122.820 0.131 0.000 2.332 33 A HA 0.825 5.145 4.320 0.000 0.000 0.258 33 A C -0.416 177.283 177.584 0.192 0.000 1.087 33 A CA -0.530 51.563 52.037 0.093 0.000 0.802 33 A CB 0.265 19.272 19.000 0.012 0.000 1.042 33 A HN 0.950 nan 8.150 nan 0.000 0.489 34 L N 0.895 122.254 121.223 0.226 0.000 2.422 34 L HA 0.471 4.811 4.340 0.000 0.000 0.264 34 L C -0.384 176.588 176.870 0.170 0.000 0.984 34 L CA -0.873 54.097 54.840 0.217 0.000 0.819 34 L CB 2.224 44.452 42.059 0.281 0.000 1.330 34 L HN 0.563 nan 8.230 nan 0.000 0.410 35 K N 2.259 122.732 120.400 0.122 0.000 2.270 35 K HA 0.349 4.669 4.320 0.000 0.000 0.255 35 K C -0.642 176.004 176.600 0.076 0.000 0.936 35 K CA -0.857 55.486 56.287 0.093 0.000 0.809 35 K CB 2.367 34.905 32.500 0.063 0.000 1.131 35 K HN 0.472 nan 8.250 nan 0.000 0.427 36 K N 0.028 120.465 120.400 0.061 0.000 2.591 36 K HA -0.133 4.187 4.320 0.000 0.000 0.280 36 K C 0.852 177.452 176.600 0.000 0.000 0.964 36 K CA 1.781 58.073 56.287 0.009 0.000 1.014 36 K CB 0.037 32.528 32.500 -0.015 0.000 0.877 36 K HN 0.806 nan 8.250 nan 0.000 0.502 37 G N 2.456 111.242 108.800 -0.024 0.000 2.196 37 G HA2 -0.273 3.687 3.960 0.000 0.000 0.268 37 G HA3 -0.273 3.687 3.960 0.000 0.000 0.268 37 G C -0.155 174.750 174.900 0.009 0.000 0.975 37 G CA 0.525 45.616 45.100 -0.016 0.000 0.648 37 G HN 0.774 nan 8.290 nan 0.000 0.538 38 D N -0.139 120.278 120.400 0.029 0.000 2.472 38 D HA 0.374 5.014 4.640 0.000 0.000 0.237 38 D C 0.543 176.876 176.300 0.055 0.000 1.141 38 D CA 0.008 54.037 54.000 0.047 0.000 0.875 38 D CB 1.099 41.941 40.800 0.070 0.000 1.192 38 D HN 0.303 nan 8.370 nan 0.000 0.450 39 L N 3.562 124.821 121.223 0.060 0.000 2.309 39 L HA 0.551 4.891 4.340 0.000 0.000 0.282 39 L C -0.486 176.459 176.870 0.124 0.000 1.036 39 L CA -0.326 54.562 54.840 0.081 0.000 0.806 39 L CB 0.901 42.987 42.059 0.044 0.000 1.220 39 L HN 0.434 nan 8.230 nan 0.000 0.429 40 M N 3.891 123.603 119.600 0.187 0.000 2.520 40 M HA 0.803 5.283 4.480 0.000 0.000 0.280 40 M C -1.696 174.758 176.300 0.257 0.000 1.232 40 M CA -0.765 54.652 55.300 0.194 0.000 0.892 40 M CB 1.761 34.439 32.600 0.130 0.000 1.728 40 M HN 0.630 nan 8.290 nan 0.000 0.475 41 A N 3.009 125.907 122.820 0.130 0.000 2.309 41 A HA 0.753 5.073 4.320 0.000 0.000 0.298 41 A C -0.510 176.964 177.584 -0.183 0.000 1.165 41 A CA -0.739 51.154 52.037 -0.239 0.000 0.821 41 A CB 0.398 19.208 19.000 -0.318 0.000 1.102 41 A HN 0.845 nan 8.150 nan 0.000 0.500 42 I N 3.231 123.651 120.570 -0.249 0.000 2.352 42 I HA 0.069 4.239 4.170 0.000 0.000 0.290 42 I C 0.345 176.340 176.117 -0.203 0.000 1.036 42 I CA -0.353 60.862 61.300 -0.142 0.000 1.336 42 I CB 1.187 39.110 38.000 -0.128 0.000 1.407 42 I HN 0.603 nan 8.210 nan 0.000 0.497 43 L N 4.361 125.491 121.223 -0.155 0.000 2.253 43 L HA 0.176 4.516 4.340 0.000 0.000 0.205 43 L C 0.813 177.588 176.870 -0.157 0.000 1.078 43 L CA 1.072 55.820 54.840 -0.154 0.000 0.805 43 L CB -0.207 41.775 42.059 -0.128 0.000 0.963 43 L HN 0.661 nan 8.230 nan 0.000 0.459 44 S N -1.630 113.971 115.700 -0.166 0.000 2.567 44 S HA 0.400 4.870 4.470 0.000 0.000 0.270 44 S C -0.516 173.960 174.600 -0.207 0.000 1.152 44 S CA -0.650 57.453 58.200 -0.161 0.000 0.835 44 S CB 0.994 64.155 63.200 -0.065 0.000 1.115 44 S HN 0.135 nan 8.310 nan 0.000 0.459 45 K N 1.608 121.838 120.400 -0.283 0.000 2.537 45 K HA 0.309 4.629 4.320 0.000 0.000 0.206 45 K C -0.442 176.184 176.600 0.044 0.000 1.041 45 K CA -0.420 55.633 56.287 -0.391 0.000 1.090 45 K CB 0.517 32.521 32.500 -0.827 0.000 0.833 45 K HN 0.306 nan 8.250 nan 0.000 0.493 46 K N 1.540 122.016 120.400 0.126 0.000 2.281 46 K HA 0.185 4.505 4.320 0.000 0.000 0.242 46 K C -0.466 176.308 176.600 0.290 0.000 0.971 46 K CA -0.781 55.604 56.287 0.164 0.000 0.834 46 K CB 1.558 34.107 32.500 0.083 0.000 1.181 46 K HN 0.063 nan 8.250 nan 0.000 0.435 47 D N -0.063 120.438 120.400 0.169 0.000 2.398 47 D HA 0.135 4.775 4.640 0.000 0.000 0.247 47 D C -1.792 174.556 176.300 0.079 0.000 1.227 47 D CA -1.471 52.551 54.000 0.035 0.000 0.980 47 D CB 0.033 40.783 40.800 -0.083 0.000 1.106 47 D HN 0.070 nan 8.370 nan 0.000 0.493 48 P HA -0.079 nan 4.420 nan 0.000 0.220 48 P C 0.838 178.160 177.300 0.037 0.000 1.144 48 P CA 1.064 64.203 63.100 0.066 0.000 0.800 48 P CB 0.081 31.787 31.700 0.010 0.000 0.772 49 L N -2.532 118.696 121.223 0.008 0.000 2.629 49 L HA 0.257 4.597 4.340 0.000 0.000 0.230 49 L C 1.548 178.428 176.870 0.016 0.000 1.151 49 L CA 0.526 55.369 54.840 0.006 0.000 0.924 49 L CB -0.898 41.154 42.059 -0.010 0.000 1.137 49 L HN 0.141 nan 8.230 nan 0.000 0.457 50 G N 0.749 109.569 108.800 0.033 0.000 2.184 50 G HA2 -0.320 3.640 3.960 0.000 0.000 0.264 50 G HA3 -0.320 3.640 3.960 0.000 0.000 0.264 50 G C 0.469 175.385 174.900 0.028 0.000 0.975 50 G CA 0.087 45.206 45.100 0.032 0.000 0.642 50 G HN 0.416 nan 8.290 nan 0.000 0.536 51 R N 0.999 121.514 120.500 0.026 0.000 2.539 51 R HA 0.407 4.747 4.340 0.000 0.000 0.275 51 R C -0.144 176.183 176.300 0.045 0.000 1.077 51 R CA -0.607 55.507 56.100 0.025 0.000 1.097 51 R CB 0.551 30.860 30.300 0.015 0.000 1.018 51 R HN 0.183 nan 8.270 nan 0.000 0.483 52 D N 0.999 121.424 120.400 0.042 0.000 2.472 52 D HA 0.043 4.683 4.640 0.000 0.000 0.237 52 D C -0.014 176.345 176.300 0.098 0.000 1.141 52 D CA 0.720 54.757 54.000 0.062 0.000 0.875 52 D CB 0.953 41.776 40.800 0.039 0.000 1.192 52 D HN 0.559 nan 8.370 nan 0.000 0.450 53 S N 0.241 116.047 115.700 0.177 0.000 2.588 53 S HA 0.330 4.800 4.470 0.000 0.000 0.275 53 S C -0.313 174.453 174.600 0.276 0.000 1.130 53 S CA -0.888 57.448 58.200 0.226 0.000 0.855 53 S CB 1.978 65.337 63.200 0.266 0.000 1.116 53 S HN 0.136 nan 8.310 nan 0.000 0.472 54 D N 0.141 120.652 120.400 0.185 0.000 2.325 54 D HA 0.206 4.846 4.640 0.000 0.000 0.225 54 D C -1.193 175.057 176.300 -0.084 0.000 1.096 54 D CA 0.321 54.307 54.000 -0.025 0.000 0.844 54 D CB 0.026 40.834 40.800 0.014 0.000 0.925 54 D HN 0.532 nan 8.370 nan 0.000 0.513 55 W N 0.673 121.999 121.300 0.042 0.000 2.417 55 W HA 0.326 4.986 4.660 0.000 0.000 0.315 55 W C -0.419 176.403 176.519 0.504 0.000 1.045 55 W CA -0.909 56.499 57.345 0.105 0.000 1.221 55 W CB 0.901 30.402 29.460 0.070 0.000 1.309 55 W HN -0.190 nan 8.180 nan 0.000 0.453 56 W N 3.047 124.565 121.300 0.363 0.000 2.551 56 W HA 0.434 5.095 4.660 0.002 0.000 0.330 56 W C 0.002 176.505 176.519 -0.026 0.000 1.063 56 W CA -2.347 55.132 57.345 0.224 0.000 1.222 56 W CB 0.936 30.441 29.460 0.074 0.000 1.349 56 W HN 0.119 nan 8.180 nan 0.000 0.536 57 K N 2.309 122.573 120.400 -0.227 0.000 2.297 57 K HA 0.446 4.766 4.320 0.000 0.000 0.286 57 K C -0.369 176.108 176.600 -0.206 0.000 1.053 57 K CA -0.148 55.712 56.287 -0.711 0.000 0.940 57 K CB 0.738 32.724 32.500 -0.858 0.000 1.019 57 K HN 0.387 nan 8.250 nan 0.000 0.475 58 V N 0.823 120.657 119.914 -0.132 0.000 3.182 58 V HA 0.653 4.773 4.120 0.000 0.000 0.308 58 V C -1.421 174.656 176.094 -0.028 0.000 1.240 58 V CA -1.245 61.029 62.300 -0.044 0.000 1.063 58 V CB 1.871 33.717 31.823 0.039 0.000 1.076 58 V HN 0.858 nan 8.190 nan 0.000 0.446 59 R N 0.876 121.371 120.500 -0.008 0.000 2.494 59 R HA 0.747 5.087 4.340 0.000 0.000 0.305 59 R C -0.183 176.153 176.300 0.060 0.000 0.959 59 R CA 0.276 56.388 56.100 0.020 0.000 0.864 59 R CB 1.893 32.200 30.300 0.012 0.000 1.159 59 R HN 1.185 nan 8.270 nan 0.000 0.446 60 T N -0.091 114.503 114.554 0.067 0.000 2.923 60 T HA 0.288 4.638 4.350 0.000 0.000 0.281 60 T C 0.930 175.676 174.700 0.075 0.000 0.995 60 T CA -0.924 61.224 62.100 0.081 0.000 0.985 60 T CB 1.438 70.354 68.868 0.079 0.000 1.114 60 T HN 0.559 nan 8.240 nan 0.000 0.548 61 K N 0.470 120.914 120.400 0.073 0.000 2.160 61 K HA -0.129 4.191 4.320 0.000 0.000 0.206 61 K C 1.690 178.318 176.600 0.048 0.000 1.047 61 K CA 1.439 57.761 56.287 0.058 0.000 0.930 61 K CB -0.272 32.256 32.500 0.047 0.000 0.720 61 K HN 0.463 nan 8.250 nan 0.000 0.450 62 N N -0.307 118.422 118.700 0.048 0.000 2.515 62 N HA -0.046 4.694 4.740 0.000 0.000 0.185 62 N C 1.207 176.740 175.510 0.038 0.000 1.109 62 N CA 1.167 54.241 53.050 0.040 0.000 0.903 62 N CB 0.733 39.244 38.487 0.040 0.000 0.969 62 N HN 0.461 nan 8.380 nan 0.000 0.450 63 G N 0.612 109.437 108.800 0.043 0.000 2.217 63 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 63 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 63 G C -0.112 174.810 174.900 0.037 0.000 0.990 63 G CA -0.237 44.886 45.100 0.038 0.000 0.627 63 G HN 0.444 nan 8.290 nan 0.000 0.522 64 N N 1.096 119.821 118.700 0.042 0.000 2.447 64 N HA 0.386 5.126 4.740 0.000 0.000 0.263 64 N C -0.232 175.304 175.510 0.043 0.000 1.226 64 N CA -0.097 52.980 53.050 0.045 0.000 0.906 64 N CB 0.618 39.138 38.487 0.055 0.000 1.060 64 N HN 0.104 nan 8.380 nan 0.000 0.468 65 I N 2.216 122.806 120.570 0.034 0.000 2.330 65 I HA 0.508 4.678 4.170 0.000 0.000 0.289 65 I C 0.883 177.016 176.117 0.026 0.000 1.001 65 I CA -0.050 61.259 61.300 0.015 0.000 1.193 65 I CB 0.523 38.523 38.000 0.000 0.000 1.345 65 I HN 0.656 nan 8.210 nan 0.000 0.461 66 G N 5.383 114.192 108.800 0.015 0.000 2.548 66 G HA2 0.472 4.432 3.960 0.000 0.000 0.301 66 G HA3 0.472 4.432 3.960 0.000 0.000 0.301 66 G C -2.000 172.919 174.900 0.031 0.000 1.349 66 G CA -0.517 44.620 45.100 0.063 0.000 0.792 66 G HN 0.228 nan 8.290 nan 0.000 0.481 67 Y N -0.402 120.033 120.300 0.224 0.000 2.301 67 Y HA 0.598 5.148 4.550 0.000 0.000 0.325 67 Y C 0.814 176.956 175.900 0.403 0.000 1.203 67 Y CA 0.112 58.405 58.100 0.322 0.000 1.255 67 Y CB 1.533 40.204 38.460 0.352 0.000 1.232 67 Y HN 0.616 nan 8.280 nan 0.000 0.501 68 I N -0.110 120.706 120.570 0.409 0.000 2.994 68 I HA 0.616 4.786 4.170 0.000 0.000 0.306 68 I C -3.149 172.473 176.117 -0.825 0.000 1.195 68 I CA -3.355 57.852 61.300 -0.155 0.000 1.001 68 I CB 1.813 39.715 38.000 -0.164 0.000 1.244 68 I HN 0.171 nan 8.210 nan 0.000 0.437 69 P HA 0.109 nan 4.420 nan 0.000 0.271 69 P C 0.039 176.787 177.300 -0.920 0.000 1.233 69 P CA 0.019 62.131 63.100 -1.646 0.000 0.764 69 P CB 0.051 30.753 31.700 -1.663 0.000 0.825 70 Y N 4.987 124.659 120.300 -1.048 0.000 2.207 70 Y HA -0.270 4.280 4.550 -0.000 0.000 0.287 70 Y C 1.528 177.050 175.900 -0.630 0.000 1.156 70 Y CA 1.702 59.094 58.100 -1.180 0.000 1.182 70 Y CB -1.062 36.369 38.460 -1.716 0.000 0.979 70 Y HN 0.259 nan 8.280 nan 0.000 0.521 71 N N -1.114 116.841 118.700 -1.242 0.000 2.521 71 N HA -0.181 4.559 4.740 0.000 0.000 0.188 71 N C 0.431 175.738 175.510 -0.339 0.000 1.146 71 N CA 0.671 53.158 53.050 -0.938 0.000 0.893 71 N CB -0.934 37.078 38.487 -0.792 0.000 0.975 71 N HN 0.526 nan 8.380 nan 0.000 0.451 72 Y N 1.114 121.140 120.300 -0.456 0.000 2.466 72 Y HA 0.381 4.931 4.550 -0.000 0.000 0.272 72 Y C 1.063 176.910 175.900 -0.088 0.000 1.169 72 Y CA -0.563 57.440 58.100 -0.162 0.000 1.285 72 Y CB 0.147 38.444 38.460 -0.271 0.000 1.078 72 Y HN 0.151 nan 8.280 nan 0.000 0.523 73 I N -3.235 117.306 120.570 -0.048 0.000 3.264 73 I HA 0.613 4.783 4.170 0.000 0.000 0.315 73 I C -1.081 175.026 176.117 -0.018 0.000 1.154 73 I CA -1.221 60.069 61.300 -0.017 0.000 0.962 73 I CB 2.844 40.860 38.000 0.027 0.000 1.265 73 I HN -0.205 nan 8.210 nan 0.000 0.463 74 E N 3.035 123.248 120.200 0.023 0.000 2.260 74 E HA 0.475 4.825 4.350 0.000 0.000 0.266 74 E C -1.321 175.335 176.600 0.093 0.000 0.887 74 E CA -0.776 55.650 56.400 0.043 0.000 0.777 74 E CB 2.089 31.788 29.700 -0.001 0.000 1.205 74 E HN 0.639 nan 8.360 nan 0.000 0.414 75 I N 4.308 124.960 120.570 0.136 0.000 2.752 75 I HA -0.001 4.169 4.170 0.000 0.000 0.287 75 I C 0.420 176.602 176.117 0.108 0.000 1.188 75 I CA -0.189 61.199 61.300 0.146 0.000 1.427 75 I CB 0.506 38.597 38.000 0.152 0.000 1.365 75 I HN 0.554 nan 8.210 nan 0.000 0.585 76 I N 7.053 127.697 120.570 0.123 0.000 2.329 76 I HA 0.103 4.273 4.170 0.000 0.000 0.295 76 I C 0.577 176.744 176.117 0.083 0.000 1.109 76 I CA -0.086 61.272 61.300 0.096 0.000 1.297 76 I CB -0.500 37.569 38.000 0.116 0.000 1.433 76 I HN 0.464 nan 8.210 nan 0.000 0.509 77 K N 6.011 126.445 120.400 0.058 0.000 2.326 77 K HA 0.444 4.764 4.320 0.000 0.000 0.275 77 K C 0.126 176.748 176.600 0.037 0.000 1.018 77 K CA -0.329 55.986 56.287 0.047 0.000 0.962 77 K CB 0.847 33.369 32.500 0.037 0.000 0.953 77 K HN 0.393 nan 8.250 nan 0.000 0.475 78 R N 0.655 121.177 120.500 0.036 0.000 4.729 78 R HA 0.002 4.342 4.340 0.000 0.000 0.211 78 R C -1.714 174.606 176.300 0.034 0.000 0.876 78 R CA -0.067 56.048 56.100 0.026 0.000 0.910 78 R CB 0.120 30.429 30.300 0.016 0.000 1.397 78 R HN 0.778 nan 8.270 nan 0.000 0.522 79 R N 0.000 120.515 120.500 0.025 0.000 2.786 79 R HA 0.000 4.340 4.340 0.000 0.000 0.208 79 R CA 0.000 56.118 56.100 0.030 0.000 0.921 79 R CB 0.000 30.320 30.300 0.033 0.000 0.687 79 R HN 0.000 nan 8.270 nan 0.000 0.535