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 2v1r_1_B DATA FIRST_RESID 10 DATA SEQUENCE DPSKLEFARA LYDFVPENPE MEVALKKGDL MAILSKKDPL GRDSDWWKVR DATA SEQUENCE TKNGNIGYIP YNYIEIIK 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.288 176.300 -0.020 0.000 2.045 10 D CA 0.000 53.989 54.000 -0.017 0.000 0.868 10 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 11 P HA -0.134 nan 4.420 nan 0.000 0.216 11 P C 1.291 178.610 177.300 0.031 0.000 1.150 11 P CA 1.216 64.326 63.100 0.017 0.000 0.843 11 P CB 0.191 31.918 31.700 0.045 0.000 0.787 12 S N -1.375 114.343 115.700 0.030 0.000 2.515 12 S HA -0.021 4.452 4.470 0.006 0.000 0.231 12 S C 1.410 176.023 174.600 0.021 0.000 0.987 12 S CA 0.691 58.917 58.200 0.043 0.000 0.936 12 S CB -0.564 62.655 63.200 0.032 0.000 0.766 12 S HN 0.175 nan 8.310 nan 0.000 0.528 13 K N 0.762 121.152 120.400 -0.016 0.000 2.498 13 K HA 0.373 4.696 4.320 0.006 0.000 0.207 13 K C -0.565 175.973 176.600 -0.104 0.000 1.033 13 K CA -0.168 56.093 56.287 -0.043 0.000 1.138 13 K CB 0.214 32.689 32.500 -0.041 0.000 0.860 13 K HN 0.397 nan 8.250 nan 0.000 0.490 14 L N 1.723 122.845 121.223 -0.168 0.000 2.349 14 L HA 0.165 4.509 4.340 0.006 0.000 0.275 14 L C 0.476 177.047 176.870 -0.497 0.000 1.115 14 L CA -0.133 54.482 54.840 -0.375 0.000 0.820 14 L CB 0.827 42.555 42.059 -0.552 0.000 1.135 14 L HN 0.080 nan 8.230 nan 0.000 0.445 15 E N 2.144 122.093 120.200 -0.419 0.000 2.343 15 E HA 0.384 4.738 4.350 0.006 0.000 0.269 15 E C -1.305 174.981 176.600 -0.523 0.000 1.047 15 E CA -0.249 55.954 56.400 -0.329 0.000 0.874 15 E CB 1.105 30.716 29.700 -0.148 0.000 1.033 15 E HN 0.221 nan 8.360 nan 0.000 0.409 16 F N 0.529 120.501 119.950 0.037 0.000 2.561 16 F HA 0.680 5.211 4.527 0.006 0.000 0.321 16 F C 0.255 176.096 175.800 0.069 0.000 1.065 16 F CA -0.767 57.262 58.000 0.049 0.000 0.934 16 F CB 1.796 40.817 39.000 0.035 0.000 1.215 16 F HN 0.419 nan 8.300 nan 0.000 0.471 17 A N 1.840 124.823 122.820 0.270 0.000 2.527 17 A HA 0.894 5.218 4.320 0.006 0.000 0.293 17 A C -1.402 176.270 177.584 0.145 0.000 1.117 17 A CA -0.907 51.243 52.037 0.188 0.000 0.723 17 A CB 2.135 21.248 19.000 0.188 0.000 1.313 17 A HN 0.823 nan 8.150 nan 0.000 0.411 18 R N 0.336 120.897 120.500 0.102 0.000 2.740 18 R HA 0.693 5.036 4.340 0.006 0.000 0.282 18 R C -0.437 175.896 176.300 0.055 0.000 0.969 18 R CA -0.304 55.838 56.100 0.069 0.000 0.918 18 R CB 1.844 32.169 30.300 0.041 0.000 1.175 18 R HN 1.126 nan 8.270 nan 0.000 0.464 19 A N 4.449 127.303 122.820 0.058 0.000 2.409 19 A HA 0.261 4.584 4.320 0.006 0.000 0.262 19 A C 0.686 178.267 177.584 -0.004 0.000 1.113 19 A CA -0.441 51.636 52.037 0.067 0.000 0.790 19 A CB 0.249 19.316 19.000 0.112 0.000 1.046 19 A HN 0.870 nan 8.150 nan 0.000 0.496 20 L N 1.192 122.383 121.223 -0.054 0.000 2.354 20 L HA 0.144 4.487 4.340 0.006 0.000 0.212 20 L C -0.363 176.195 176.870 -0.521 0.000 1.091 20 L CA 0.606 55.250 54.840 -0.326 0.000 0.828 20 L CB -0.306 41.462 42.059 -0.486 0.000 0.973 20 L HN 0.734 nan 8.230 nan 0.000 0.461 21 Y N -1.441 118.825 120.300 -0.057 0.000 2.576 21 Y HA 0.343 4.898 4.550 0.008 0.000 0.346 21 Y C -0.334 175.640 175.900 0.124 0.000 1.018 21 Y CA -1.917 56.160 58.100 -0.038 0.000 1.050 21 Y CB 0.715 39.026 38.460 -0.247 0.000 1.280 21 Y HN -0.189 nan 8.280 nan 0.000 0.474 22 D N 1.485 122.057 120.400 0.286 0.000 2.443 22 D HA 0.122 4.766 4.640 0.006 0.000 0.239 22 D C -1.154 175.407 176.300 0.434 0.000 1.136 22 D CA 0.709 54.874 54.000 0.274 0.000 0.879 22 D CB 0.395 41.298 40.800 0.173 0.000 1.195 22 D HN 0.364 nan 8.370 nan 0.000 0.443 23 F N 2.550 122.619 119.950 0.198 0.000 2.659 23 F HA 0.295 4.825 4.527 0.004 0.000 0.342 23 F C -1.297 174.556 175.800 0.088 0.000 1.168 23 F CA -0.883 57.211 58.000 0.157 0.000 1.003 23 F CB 0.996 40.052 39.000 0.093 0.000 1.267 23 F HN 0.027 nan 8.300 nan 0.000 0.463 24 V N 7.163 126.821 119.914 -0.426 0.000 2.383 24 V HA 0.390 4.514 4.120 0.006 0.000 0.275 24 V C -2.087 173.525 176.094 -0.803 0.000 1.036 24 V CA -1.771 60.265 62.300 -0.439 0.000 0.889 24 V CB 0.809 32.517 31.823 -0.192 0.000 0.985 24 V HN 0.576 nan 8.190 nan 0.000 0.459 25 P HA 0.218 nan 4.420 nan 0.000 0.271 25 P C 0.591 177.750 177.300 -0.235 0.000 1.233 25 P CA -0.067 62.719 63.100 -0.523 0.000 0.764 25 P CB 0.650 32.232 31.700 -0.196 0.000 0.825 26 E N 1.591 121.709 120.200 -0.136 0.000 2.204 26 E HA -0.154 4.199 4.350 0.006 0.000 0.195 26 E C 0.544 177.117 176.600 -0.044 0.000 0.990 26 E CA 0.885 57.254 56.400 -0.052 0.000 0.821 26 E CB -0.001 29.702 29.700 0.006 0.000 0.750 26 E HN 0.332 nan 8.360 nan 0.000 0.477 27 N N 0.013 118.687 118.700 -0.044 0.000 2.746 27 N HA 0.082 4.826 4.740 0.006 0.000 0.250 27 N C -2.221 173.273 175.510 -0.026 0.000 1.146 27 N CA -2.221 50.800 53.050 -0.049 0.000 0.828 27 N CB 1.113 39.549 38.487 -0.086 0.000 1.158 27 N HN -0.213 nan 8.380 nan 0.000 0.519 28 P HA -0.071 nan 4.420 nan 0.000 0.226 28 P C 0.665 177.973 177.300 0.012 0.000 1.153 28 P CA 0.827 63.925 63.100 -0.003 0.000 0.777 28 P CB 0.743 32.434 31.700 -0.015 0.000 0.794 29 E N -0.652 119.548 120.200 0.001 0.000 2.077 29 E HA -0.105 4.248 4.350 0.006 0.000 0.193 29 E C 1.797 178.413 176.600 0.027 0.000 0.989 29 E CA 1.193 57.597 56.400 0.006 0.000 0.800 29 E CB -0.161 29.534 29.700 -0.008 0.000 0.746 29 E HN 0.156 nan 8.360 nan 0.000 0.452 30 M N -0.120 119.495 119.600 0.025 0.000 2.421 30 M HA 0.197 4.680 4.480 0.006 0.000 0.258 30 M C -0.043 176.358 176.300 0.168 0.000 1.122 30 M CA 0.547 55.894 55.300 0.078 0.000 1.078 30 M CB 0.413 33.003 32.600 -0.018 0.000 1.380 30 M HN -0.111 nan 8.290 nan 0.000 0.499 31 E N 0.543 120.824 120.200 0.136 0.000 2.244 31 E HA 0.505 4.858 4.350 0.006 0.000 0.266 31 E C -0.639 176.087 176.600 0.210 0.000 0.914 31 E CA -0.680 55.868 56.400 0.247 0.000 0.794 31 E CB 2.826 32.715 29.700 0.315 0.000 1.210 31 E HN 0.009 nan 8.360 nan 0.000 0.414 32 V N -1.067 119.010 119.914 0.272 0.000 2.732 32 V HA 0.867 4.990 4.120 0.006 0.000 0.310 32 V C -0.099 176.160 176.094 0.275 0.000 1.053 32 V CA -1.029 61.395 62.300 0.207 0.000 0.957 32 V CB 1.456 33.376 31.823 0.161 0.000 1.018 32 V HN 0.735 nan 8.190 nan 0.000 0.452 33 A N 3.740 126.659 122.820 0.166 0.000 2.304 33 A HA 0.848 5.172 4.320 0.006 0.000 0.301 33 A C -0.495 177.215 177.584 0.210 0.000 1.132 33 A CA -0.649 51.475 52.037 0.144 0.000 0.819 33 A CB 0.454 19.476 19.000 0.038 0.000 1.094 33 A HN 0.933 nan 8.150 nan 0.000 0.492 34 L N 1.283 122.671 121.223 0.276 0.000 2.362 34 L HA 0.549 4.893 4.340 0.006 0.000 0.271 34 L C 0.048 177.035 176.870 0.194 0.000 1.002 34 L CA -0.642 54.343 54.840 0.242 0.000 0.818 34 L CB 2.172 44.412 42.059 0.301 0.000 1.298 34 L HN 0.799 nan 8.230 nan 0.000 0.420 35 K N 2.519 123.003 120.400 0.140 0.000 2.164 35 K HA 0.300 4.624 4.320 0.006 0.000 0.258 35 K C -0.429 176.230 176.600 0.098 0.000 0.951 35 K CA -0.800 55.553 56.287 0.111 0.000 0.844 35 K CB 1.619 34.163 32.500 0.074 0.000 1.099 35 K HN 0.432 nan 8.250 nan 0.000 0.435 36 K N 2.093 122.543 120.400 0.082 0.000 2.491 36 K HA -0.078 4.246 4.320 0.006 0.000 0.279 36 K C 0.482 177.093 176.600 0.018 0.000 1.026 36 K CA 1.699 58.008 56.287 0.037 0.000 1.070 36 K CB -0.070 32.427 32.500 -0.005 0.000 0.887 36 K HN 0.900 nan 8.250 nan 0.000 0.481 37 G N 3.306 112.111 108.800 0.008 0.000 2.232 37 G HA2 -0.206 3.758 3.960 0.006 0.000 0.226 37 G HA3 -0.206 3.758 3.960 0.006 0.000 0.226 37 G C -0.347 174.567 174.900 0.024 0.000 0.996 37 G CA 0.042 45.146 45.100 0.007 0.000 0.626 37 G HN 0.710 nan 8.290 nan 0.000 0.509 38 D N 1.117 121.544 120.400 0.045 0.000 2.455 38 D HA 0.464 5.107 4.640 0.006 0.000 0.241 38 D C 1.102 177.440 176.300 0.064 0.000 1.138 38 D CA 0.261 54.295 54.000 0.057 0.000 0.877 38 D CB 0.742 41.589 40.800 0.078 0.000 1.187 38 D HN 0.396 nan 8.370 nan 0.000 0.451 39 L N 2.764 124.022 121.223 0.058 0.000 2.379 39 L HA 0.581 4.924 4.340 0.006 0.000 0.269 39 L C 0.462 177.396 176.870 0.106 0.000 1.084 39 L CA -0.605 54.278 54.840 0.072 0.000 0.802 39 L CB 0.768 42.846 42.059 0.033 0.000 1.175 39 L HN 0.310 nan 8.230 nan 0.000 0.448 40 M N 1.196 120.891 119.600 0.160 0.000 2.603 40 M HA 0.763 5.247 4.480 0.006 0.000 0.275 40 M C -1.875 174.594 176.300 0.283 0.000 1.226 40 M CA -0.758 54.653 55.300 0.184 0.000 0.870 40 M CB 2.260 34.947 32.600 0.145 0.000 1.716 40 M HN 0.493 nan 8.290 nan 0.000 0.482 41 A N 2.507 125.468 122.820 0.235 0.000 2.290 41 A HA 0.747 5.070 4.320 0.006 0.000 0.310 41 A C -0.534 177.046 177.584 -0.007 0.000 1.202 41 A CA -0.750 51.346 52.037 0.099 0.000 0.837 41 A CB 0.394 19.437 19.000 0.072 0.000 1.139 41 A HN 0.823 nan 8.150 nan 0.000 0.509 42 I N 3.400 123.910 120.570 -0.099 0.000 2.337 42 I HA 0.052 4.225 4.170 0.006 0.000 0.291 42 I C 0.296 176.338 176.117 -0.125 0.000 1.046 42 I CA -0.287 60.978 61.300 -0.059 0.000 1.324 42 I CB 1.074 39.044 38.000 -0.050 0.000 1.409 42 I HN 0.598 nan 8.210 nan 0.000 0.494 43 L N 4.393 125.563 121.223 -0.087 0.000 2.357 43 L HA 0.209 4.552 4.340 0.006 0.000 0.211 43 L C 0.743 177.546 176.870 -0.112 0.000 1.075 43 L CA 0.965 55.744 54.840 -0.101 0.000 0.830 43 L CB -0.114 41.893 42.059 -0.086 0.000 0.996 43 L HN 0.621 nan 8.230 nan 0.000 0.467 44 S N -1.756 113.875 115.700 -0.114 0.000 2.543 44 S HA 0.340 4.814 4.470 0.006 0.000 0.274 44 S C -0.032 174.438 174.600 -0.216 0.000 1.149 44 S CA -0.606 57.510 58.200 -0.141 0.000 0.866 44 S CB 0.994 64.156 63.200 -0.064 0.000 1.111 44 S HN 0.126 nan 8.310 nan 0.000 0.457 45 K N 1.210 121.360 120.400 -0.418 0.000 2.358 45 K HA 0.252 4.576 4.320 0.006 0.000 0.197 45 K C -0.127 176.309 176.600 -0.273 0.000 1.025 45 K CA -0.172 55.609 56.287 -0.842 0.000 1.104 45 K CB 0.285 32.043 32.500 -1.237 0.000 0.855 45 K HN 0.220 nan 8.250 nan 0.000 0.531 46 K N 1.635 121.988 120.400 -0.079 0.000 2.185 46 K HA 0.117 4.440 4.320 0.006 0.000 0.240 46 K C -0.208 176.485 176.600 0.155 0.000 0.983 46 K CA -0.763 55.549 56.287 0.041 0.000 0.873 46 K CB 0.869 33.365 32.500 -0.006 0.000 1.118 46 K HN 0.041 nan 8.250 nan 0.000 0.441 47 D N 0.001 120.482 120.400 0.136 0.000 2.372 47 D HA 0.060 4.703 4.640 0.006 0.000 0.243 47 D C -1.705 174.660 176.300 0.108 0.000 1.297 47 D CA -1.141 52.935 54.000 0.126 0.000 0.958 47 D CB -0.317 40.510 40.800 0.046 0.000 1.114 47 D HN 0.090 nan 8.370 nan 0.000 0.496 48 P HA 0.027 nan 4.420 nan 0.000 0.222 48 P C 0.533 177.858 177.300 0.042 0.000 1.147 48 P CA 1.051 64.200 63.100 0.080 0.000 0.790 48 P CB 0.127 31.867 31.700 0.066 0.000 0.780 49 L N -2.719 118.522 121.223 0.029 0.000 2.965 49 L HA 0.414 4.757 4.340 0.006 0.000 0.254 49 L C 1.076 177.954 176.870 0.013 0.000 1.220 49 L CA 0.195 55.045 54.840 0.016 0.000 1.023 49 L CB -0.436 41.628 42.059 0.008 0.000 1.355 49 L HN 0.091 nan 8.230 nan 0.000 0.545 50 G N 0.870 109.682 108.800 0.019 0.000 2.143 50 G HA2 -0.282 3.682 3.960 0.006 0.000 0.249 50 G HA3 -0.282 3.682 3.960 0.006 0.000 0.249 50 G C 0.312 175.217 174.900 0.008 0.000 0.981 50 G CA -0.109 44.996 45.100 0.009 0.000 0.665 50 G HN 0.390 nan 8.290 nan 0.000 0.528 51 R N 0.616 121.128 120.500 0.019 0.000 2.459 51 R HA 0.455 4.799 4.340 0.006 0.000 0.281 51 R C -0.158 176.161 176.300 0.032 0.000 1.050 51 R CA -0.740 55.372 56.100 0.020 0.000 1.055 51 R CB 0.442 30.753 30.300 0.020 0.000 1.045 51 R HN 0.169 nan 8.270 nan 0.000 0.495 52 D N 0.551 120.966 120.400 0.026 0.000 2.648 52 D HA 0.002 4.645 4.640 0.006 0.000 0.229 52 D C -0.312 176.031 176.300 0.072 0.000 1.119 52 D CA 1.075 55.097 54.000 0.037 0.000 0.850 52 D CB 0.577 41.390 40.800 0.022 0.000 1.169 52 D HN 0.247 nan 8.370 nan 0.000 0.489 53 S N 0.814 116.587 115.700 0.121 0.000 2.537 53 S HA 0.233 4.706 4.470 0.006 0.000 0.270 53 S C -0.432 174.289 174.600 0.202 0.000 1.142 53 S CA -0.823 57.490 58.200 0.188 0.000 0.870 53 S CB 1.319 64.672 63.200 0.256 0.000 1.112 53 S HN 0.211 nan 8.310 nan 0.000 0.466 54 D N 1.502 121.992 120.400 0.150 0.000 2.350 54 D HA 0.163 4.807 4.640 0.006 0.000 0.213 54 D C -0.769 175.497 176.300 -0.057 0.000 1.031 54 D CA 0.512 54.501 54.000 -0.020 0.000 0.861 54 D CB 0.205 41.019 40.800 0.024 0.000 0.926 54 D HN 0.488 nan 8.370 nan 0.000 0.520 55 W N 0.914 122.287 121.300 0.122 0.000 2.294 55 W HA 0.286 4.947 4.660 0.002 0.000 0.314 55 W C -0.253 176.561 176.519 0.491 0.000 1.044 55 W CA -1.042 56.405 57.345 0.171 0.000 1.284 55 W CB 0.614 30.126 29.460 0.087 0.000 1.231 55 W HN -0.217 nan 8.180 nan 0.000 0.419 56 W N 2.898 124.412 121.300 0.357 0.000 2.375 56 W HA 0.425 5.088 4.660 0.006 0.000 0.336 56 W C 0.155 176.786 176.519 0.186 0.000 1.160 56 W CA -2.257 55.239 57.345 0.251 0.000 1.266 56 W CB 0.659 30.194 29.460 0.125 0.000 1.195 56 W HN 0.101 nan 8.180 nan 0.000 0.599 57 K N 2.035 122.541 120.400 0.177 0.000 2.183 57 K HA 0.514 4.838 4.320 0.006 0.000 0.274 57 K C -0.578 175.986 176.600 -0.061 0.000 1.009 57 K CA -0.311 55.827 56.287 -0.247 0.000 0.888 57 K CB 0.990 33.186 32.500 -0.507 0.000 1.078 57 K HN 0.376 nan 8.250 nan 0.000 0.459 58 V N 0.718 120.603 119.914 -0.050 0.000 3.167 58 V HA 0.664 4.788 4.120 0.006 0.000 0.310 58 V C -1.362 174.737 176.094 0.008 0.000 1.207 58 V CA -1.207 61.103 62.300 0.018 0.000 1.059 58 V CB 1.886 33.763 31.823 0.090 0.000 1.079 58 V HN 0.892 nan 8.190 nan 0.000 0.446 59 R N 1.108 121.631 120.500 0.038 0.000 2.480 59 R HA 0.659 5.002 4.340 0.006 0.000 0.306 59 R C -0.050 176.297 176.300 0.078 0.000 0.958 59 R CA 0.214 56.342 56.100 0.047 0.000 0.861 59 R CB 1.918 32.243 30.300 0.041 0.000 1.171 59 R HN 1.184 nan 8.270 nan 0.000 0.445 60 T N -0.170 114.428 114.554 0.074 0.000 2.810 60 T HA 0.150 4.503 4.350 0.006 0.000 0.277 60 T C 1.246 175.991 174.700 0.075 0.000 0.973 60 T CA -0.599 61.551 62.100 0.084 0.000 0.949 60 T CB 1.027 69.944 68.868 0.082 0.000 1.075 60 T HN 0.719 nan 8.240 nan 0.000 0.537 61 K N 0.629 121.070 120.400 0.069 0.000 2.281 61 K HA -0.156 4.167 4.320 0.006 0.000 0.203 61 K C 0.878 177.505 176.600 0.044 0.000 1.046 61 K CA 1.773 58.092 56.287 0.053 0.000 0.938 61 K CB -0.663 31.864 32.500 0.046 0.000 0.737 61 K HN 0.715 nan 8.250 nan 0.000 0.458 62 N N -0.639 118.088 118.700 0.045 0.000 2.234 62 N HA 0.176 4.919 4.740 0.006 0.000 0.227 62 N C 0.637 176.169 175.510 0.036 0.000 1.151 62 N CA 0.100 53.172 53.050 0.037 0.000 0.865 62 N CB 1.169 39.676 38.487 0.034 0.000 1.066 62 N HN 0.324 nan 8.380 nan 0.000 0.515 63 G N -0.321 108.505 108.800 0.042 0.000 2.141 63 G HA2 -0.295 3.668 3.960 0.006 0.000 0.242 63 G HA3 -0.295 3.668 3.960 0.006 0.000 0.242 63 G C -0.620 174.301 174.900 0.035 0.000 0.982 63 G CA -0.312 44.811 45.100 0.038 0.000 0.662 63 G HN 0.506 nan 8.290 nan 0.000 0.527 64 N N -0.238 118.486 118.700 0.040 0.000 2.530 64 N HA 0.540 5.283 4.740 0.006 0.000 0.277 64 N C -0.110 175.420 175.510 0.034 0.000 1.168 64 N CA -0.130 52.943 53.050 0.038 0.000 0.979 64 N CB 0.888 39.403 38.487 0.046 0.000 1.141 64 N HN 0.220 nan 8.380 nan 0.000 0.459 65 I N 1.163 121.745 120.570 0.021 0.000 2.378 65 I HA 0.518 4.691 4.170 0.006 0.000 0.291 65 I C 0.615 176.727 176.117 -0.009 0.000 0.992 65 I CA -0.321 60.976 61.300 -0.005 0.000 1.154 65 I CB 1.727 39.714 38.000 -0.022 0.000 1.315 65 I HN 0.585 nan 8.210 nan 0.000 0.448 66 G N 4.356 113.132 108.800 -0.041 0.000 2.441 66 G HA2 0.403 4.366 3.960 0.006 0.000 0.294 66 G HA3 0.403 4.366 3.960 0.006 0.000 0.294 66 G C -2.037 172.834 174.900 -0.048 0.000 1.393 66 G CA -0.600 44.493 45.100 -0.010 0.000 0.796 66 G HN 0.271 nan 8.290 nan 0.000 0.494 67 Y N -0.367 120.037 120.300 0.175 0.000 2.320 67 Y HA 0.623 5.177 4.550 0.007 0.000 0.324 67 Y C 0.837 176.963 175.900 0.378 0.000 1.190 67 Y CA -0.195 58.070 58.100 0.275 0.000 1.215 67 Y CB 1.566 40.173 38.460 0.245 0.000 1.221 67 Y HN 0.640 nan 8.280 nan 0.000 0.486 68 I N 0.239 121.069 120.570 0.433 0.000 2.934 68 I HA 0.700 4.873 4.170 0.006 0.000 0.306 68 I C -3.113 172.796 176.117 -0.348 0.000 1.110 68 I CA -3.402 57.892 61.300 -0.010 0.000 1.019 68 I CB 1.741 39.667 38.000 -0.123 0.000 1.227 68 I HN 0.173 nan 8.210 nan 0.000 0.434 69 P HA 0.147 nan 4.420 nan 0.000 0.276 69 P C -0.167 176.690 177.300 -0.739 0.000 1.230 69 P CA -0.000 62.394 63.100 -1.176 0.000 0.776 69 P CB 0.123 30.965 31.700 -1.430 0.000 0.888 70 Y N 2.674 122.458 120.300 -0.860 0.000 2.509 70 Y HA -0.093 4.458 4.550 0.003 0.000 0.293 70 Y C 1.265 176.779 175.900 -0.644 0.000 1.133 70 Y CA 0.955 58.390 58.100 -1.108 0.000 1.283 70 Y CB -0.880 36.507 38.460 -1.787 0.000 1.001 70 Y HN 0.232 nan 8.280 nan 0.000 0.555 71 N N -1.351 116.651 118.700 -1.163 0.000 2.280 71 N HA -0.097 4.646 4.740 0.006 0.000 0.192 71 N C 0.201 175.532 175.510 -0.299 0.000 1.109 71 N CA 0.147 52.678 53.050 -0.864 0.000 0.855 71 N CB -0.796 37.124 38.487 -0.945 0.000 0.974 71 N HN 0.437 nan 8.380 nan 0.000 0.482 72 Y N 1.332 121.367 120.300 -0.443 0.000 2.457 72 Y HA 0.406 4.958 4.550 0.004 0.000 0.263 72 Y C 0.929 176.802 175.900 -0.045 0.000 1.164 72 Y CA -0.730 57.281 58.100 -0.148 0.000 1.274 72 Y CB 0.109 38.393 38.460 -0.293 0.000 1.097 72 Y HN 0.152 nan 8.280 nan 0.000 0.523 73 I N -3.432 117.130 120.570 -0.013 0.000 3.145 73 I HA 0.598 4.772 4.170 0.006 0.000 0.313 73 I C -0.854 175.265 176.117 0.003 0.000 1.122 73 I CA -1.195 60.108 61.300 0.006 0.000 0.987 73 I CB 2.732 40.748 38.000 0.026 0.000 1.236 73 I HN -0.240 nan 8.210 nan 0.000 0.453 74 E N 3.070 123.295 120.200 0.041 0.000 2.244 74 E HA 0.448 4.801 4.350 0.006 0.000 0.260 74 E C -1.495 175.163 176.600 0.097 0.000 0.884 74 E CA -0.776 55.653 56.400 0.049 0.000 0.777 74 E CB 1.882 31.590 29.700 0.013 0.000 1.197 74 E HN 0.666 nan 8.360 nan 0.000 0.416 75 I N 6.795 127.442 120.570 0.128 0.000 2.494 75 I HA 0.020 4.193 4.170 0.006 0.000 0.289 75 I C 1.462 177.648 176.117 0.116 0.000 1.106 75 I CA 0.359 61.749 61.300 0.151 0.000 1.369 75 I CB 0.465 38.568 38.000 0.172 0.000 1.410 75 I HN 0.627 nan 8.210 nan 0.000 0.523 76 I N 3.149 123.796 120.570 0.128 0.000 3.883 76 I HA 0.306 4.480 4.170 0.006 0.000 0.326 76 I C 0.559 176.749 176.117 0.121 0.000 1.283 76 I CA 0.095 61.459 61.300 0.106 0.000 1.161 76 I CB -0.022 38.033 38.000 0.093 0.000 1.012 76 I HN 0.513 nan 8.210 nan 0.000 0.421 77 K N 0.000 120.491 120.400 0.152 0.000 0.000 77 K HA 0.000 4.323 4.320 0.006 0.000 0.000 77 K CA 0.000 56.384 56.287 0.162 0.000 0.000 77 K CB 0.000 32.698 32.500 0.330 0.000 0.000 77 K HN 0.000 nan 8.250 nan 0.000 0.000