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 1lxd_1_B DATA FIRST_RESID 14 DATA SEQUENCE GDCCIIRVSL DVDNGNMYKS ILVTSQDKAP TVIRKAMDKH NLDEDEPEDY DATA SEQUENCE ELLQIISEDH KLKIPENANV FYAMNSAANY DFILKKR 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G C 0.000 174.838 174.900 -0.104 0.000 0.946 14 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 15 D N -0.006 120.308 120.400 -0.144 0.000 2.362 15 D HA 0.238 nan 4.640 nan 0.000 0.242 15 D C -0.223 175.688 176.300 -0.648 0.000 1.132 15 D CA -0.067 53.761 54.000 -0.287 0.000 0.907 15 D CB 1.463 42.154 40.800 -0.182 0.000 1.195 15 D HN 0.106 8.432 8.370 -0.075 0.000 0.429 16 C N -3.098 115.862 119.300 -0.565 0.000 3.320 16 C HA 0.830 nan 4.460 nan 0.000 0.335 16 C C -1.377 173.520 174.990 -0.155 0.000 1.430 16 C CA -1.912 56.767 59.018 -0.566 0.000 1.271 16 C CB 3.239 30.816 27.740 -0.273 0.000 1.609 16 C HN 0.054 8.110 8.230 -0.289 0.000 0.457 17 C N -0.979 118.315 119.300 -0.011 0.000 2.698 17 C HA 0.504 nan 4.460 nan 0.000 0.309 17 C C -1.253 173.809 174.990 0.119 0.000 1.186 17 C CA -1.945 57.183 59.018 0.183 0.000 1.474 17 C CB 3.042 30.952 27.740 0.283 0.000 2.020 17 C HN 0.669 8.832 8.230 -0.111 0.000 0.474 18 I N 1.909 122.579 120.570 0.167 0.000 2.308 18 I HA 0.374 nan 4.170 nan 0.000 0.293 18 I C -0.617 175.626 176.117 0.210 0.000 1.078 18 I CA -0.114 61.268 61.300 0.138 0.000 1.292 18 I CB -0.506 37.560 38.000 0.111 0.000 1.423 18 I HN 0.250 8.576 8.210 0.194 0.000 0.493 19 I N 8.895 129.547 120.570 0.138 0.000 2.359 19 I HA 0.272 nan 4.170 nan 0.000 0.294 19 I C -1.623 174.588 176.117 0.157 0.000 0.987 19 I CA -1.093 60.299 61.300 0.153 0.000 1.225 19 I CB 2.027 39.980 38.000 -0.080 0.000 1.366 19 I HN 0.684 8.934 8.210 0.067 0.000 0.466 20 R N 6.041 126.693 120.500 0.254 0.000 2.346 20 R HA 0.719 nan 4.340 nan 0.000 0.311 20 R C -1.326 175.142 176.300 0.280 0.000 0.983 20 R CA -1.738 54.529 56.100 0.279 0.000 0.880 20 R CB 0.410 30.969 30.300 0.431 0.000 1.100 20 R HN 0.078 8.539 8.270 0.319 0.000 0.453 21 V N 3.471 123.522 119.914 0.228 0.000 2.459 21 V HA 0.726 nan 4.120 nan 0.000 0.295 21 V C -1.199 175.055 176.094 0.267 0.000 1.029 21 V CA -1.466 60.965 62.300 0.219 0.000 0.874 21 V CB 1.052 32.947 31.823 0.121 0.000 0.985 21 V HN 0.805 9.006 8.190 0.192 0.104 0.438 22 S N 4.252 120.059 115.700 0.179 0.000 2.798 22 S HA 0.846 nan 4.470 nan 0.000 0.312 22 S C -1.678 172.849 174.600 -0.123 0.000 1.122 22 S CA -2.366 55.885 58.200 0.085 0.000 0.949 22 S CB 2.986 66.275 63.200 0.149 0.000 1.235 22 S HN 0.801 9.220 8.310 0.182 0.000 0.552 23 L N -2.027 119.103 121.223 -0.154 0.000 2.352 23 L HA 0.472 nan 4.340 nan 0.000 0.269 23 L C -0.077 176.784 176.870 -0.014 0.000 1.034 23 L CA -0.863 53.901 54.840 -0.128 0.000 0.806 23 L CB 0.803 42.763 42.059 -0.166 0.000 1.244 23 L HN 0.353 8.548 8.230 -0.058 0.000 0.447 24 D N 1.034 121.443 120.400 0.015 0.000 2.371 24 D HA -0.120 nan 4.640 nan 0.000 0.234 24 D C 0.192 176.506 176.300 0.024 0.000 1.049 24 D CA 1.832 55.848 54.000 0.027 0.000 0.907 24 D CB 0.158 40.980 40.800 0.037 0.000 0.891 24 D HN -0.145 8.241 8.370 0.027 0.000 0.531 25 V N -0.732 119.195 119.914 0.022 0.000 3.324 25 V HA 0.072 nan 4.120 nan 0.000 0.192 25 V C -0.767 175.342 176.094 0.024 0.000 1.223 25 V CA 0.697 63.012 62.300 0.025 0.000 1.400 25 V CB 0.962 32.805 31.823 0.033 0.000 1.277 25 V HN -0.468 7.633 8.190 0.012 0.096 0.486 26 D N 1.634 122.050 120.400 0.026 0.000 2.435 26 D HA 0.149 nan 4.640 nan 0.000 0.230 26 D C 0.657 176.974 176.300 0.028 0.000 1.215 26 D CA -0.164 53.851 54.000 0.026 0.000 0.947 26 D CB -1.733 39.083 40.800 0.027 0.000 1.048 26 D HN 0.197 8.584 8.370 0.028 0.000 0.512 27 N N 3.761 122.476 118.700 0.025 0.000 3.098 27 N HA -0.379 nan 4.740 nan 0.000 0.211 27 N C 0.152 175.682 175.510 0.032 0.000 1.764 27 N CA 0.980 54.046 53.050 0.027 0.000 1.048 27 N CB -1.484 37.015 38.487 0.021 0.000 1.380 27 N HN 0.119 8.512 8.380 0.022 0.000 0.470 28 G N -0.238 108.586 108.800 0.039 0.000 2.487 28 G HA2 0.122 nan 3.960 nan 0.000 0.314 28 G HA3 0.122 nan 3.960 nan 0.000 0.314 28 G C -1.170 173.768 174.900 0.064 0.000 1.267 28 G CA -0.618 44.510 45.100 0.046 0.000 0.937 28 G HN -0.206 8.033 8.290 0.040 0.075 0.481 29 N N 6.050 124.794 118.700 0.074 0.000 2.498 29 N HA -0.089 nan 4.740 nan 0.000 0.277 29 N C -0.605 174.992 175.510 0.144 0.000 1.208 29 N CA -0.192 52.919 53.050 0.101 0.000 1.029 29 N CB 0.001 38.546 38.487 0.097 0.000 1.403 29 N HN 0.263 8.682 8.380 0.065 0.000 0.500 30 M N 7.496 127.186 119.600 0.150 0.000 2.319 30 M HA 0.087 nan 4.480 nan 0.000 0.343 30 M C -1.173 175.258 176.300 0.219 0.000 1.364 30 M CA -1.798 53.599 55.300 0.162 0.000 1.292 30 M CB -0.087 32.591 32.600 0.129 0.000 1.432 30 M HN -0.381 7.986 8.290 0.128 0.000 0.448 31 Y N 6.256 126.626 120.300 0.116 0.000 2.346 31 Y HA 0.272 nan 4.550 nan 0.000 0.330 31 Y C -1.387 174.537 175.900 0.039 0.000 1.178 31 Y CA -1.558 56.612 58.100 0.117 0.000 1.331 31 Y CB 0.818 39.329 38.460 0.086 0.000 1.253 31 Y HN -0.116 8.407 8.280 0.406 0.000 0.529 32 K N 4.880 125.119 120.400 -0.267 0.000 2.471 32 K HA 0.287 nan 4.320 nan 0.000 0.252 32 K C -1.000 175.561 176.600 -0.066 0.000 0.938 32 K CA -2.107 53.958 56.287 -0.371 0.000 0.796 32 K CB 3.131 35.392 32.500 -0.397 0.000 1.161 32 K HN 0.120 8.422 8.250 0.087 0.000 0.425 33 S N 3.421 119.110 115.700 -0.019 0.000 2.548 33 S HA 0.420 nan 4.470 nan 0.000 0.277 33 S C -0.139 174.470 174.600 0.015 0.000 1.315 33 S CA 0.427 58.677 58.200 0.083 0.000 1.050 33 S CB 0.346 63.629 63.200 0.137 0.000 0.918 33 S HN 0.333 8.568 8.310 -0.124 0.000 0.497 34 I N 4.875 125.453 120.570 0.012 0.000 2.569 34 I HA 0.179 nan 4.170 nan 0.000 0.296 34 I C -1.541 174.566 176.117 -0.015 0.000 1.028 34 I CA -1.086 60.200 61.300 -0.022 0.000 1.082 34 I CB 4.008 41.974 38.000 -0.057 0.000 1.264 34 I HN 0.921 9.150 8.210 0.032 0.000 0.429 35 L N 6.844 128.054 121.223 -0.022 0.000 2.325 35 L HA 0.329 nan 4.340 nan 0.000 0.284 35 L C -1.446 175.391 176.870 -0.055 0.000 1.089 35 L CA -0.031 54.792 54.840 -0.028 0.000 0.836 35 L CB 0.435 42.477 42.059 -0.029 0.000 1.184 35 L HN 0.179 8.395 8.230 -0.024 0.000 0.444 36 V N 8.229 128.105 119.914 -0.063 0.000 2.370 36 V HA 0.296 nan 4.120 nan 0.000 0.279 36 V C -0.657 175.346 176.094 -0.152 0.000 1.029 36 V CA -1.162 61.087 62.300 -0.084 0.000 0.870 36 V CB 0.762 32.540 31.823 -0.074 0.000 0.984 36 V HN 0.818 8.983 8.190 -0.041 0.000 0.451 37 T N 8.550 123.006 114.554 -0.164 0.000 2.899 37 T HA 0.420 nan 4.350 nan 0.000 0.284 37 T C 1.827 176.344 174.700 -0.306 0.000 1.004 37 T CA -0.900 61.040 62.100 -0.267 0.000 1.043 37 T CB 0.916 69.689 68.868 -0.158 0.000 1.013 37 T HN -0.173 8.222 8.240 -0.110 -0.221 0.518 38 S N 3.813 119.202 115.700 -0.517 0.000 2.441 38 S HA -0.609 nan 4.470 nan 0.000 0.249 38 S C 0.639 175.336 174.600 0.161 0.000 1.097 38 S CA 3.350 61.458 58.200 -0.154 0.000 1.080 38 S CB 0.037 63.230 63.200 -0.010 0.000 0.914 38 S HN 0.663 8.532 8.310 -0.736 0.000 0.464 39 Q N -3.495 116.340 119.800 0.058 0.000 2.424 39 Q HA 0.087 nan 4.340 nan 0.000 0.204 39 Q C -0.000 176.035 176.000 0.059 0.000 0.933 39 Q CA -0.367 55.482 55.803 0.077 0.000 0.929 39 Q CB -0.100 28.662 28.738 0.039 0.000 1.037 39 Q HN -0.257 7.976 8.270 -0.018 0.026 0.511 40 D N 3.395 123.815 120.400 0.033 0.000 2.382 40 D HA -0.095 nan 4.640 nan 0.000 0.259 40 D C -0.816 175.507 176.300 0.037 0.000 1.224 40 D CA 1.254 55.266 54.000 0.020 0.000 0.894 40 D CB 0.027 40.819 40.800 -0.013 0.000 1.127 40 D HN -0.268 8.000 8.370 0.014 0.110 0.487 41 K N 3.145 123.563 120.400 0.030 0.000 2.118 41 K HA 0.351 nan 4.320 nan 0.000 0.264 41 K C 0.744 177.354 176.600 0.016 0.000 1.000 41 K CA -1.546 54.761 56.287 0.033 0.000 0.929 41 K CB 0.516 33.035 32.500 0.031 0.000 1.021 41 K HN -0.035 8.228 8.250 0.022 0.000 0.463 42 A N 4.319 127.153 122.820 0.023 0.000 1.884 42 A HA -0.241 nan 4.320 nan 0.000 0.219 42 A C -0.730 176.860 177.584 0.010 0.000 1.197 42 A CA 5.177 57.224 52.037 0.016 0.000 0.637 42 A CB -2.538 16.485 19.000 0.038 0.000 0.827 42 A HN 0.674 8.846 8.150 0.037 0.000 0.450 43 P HA -0.161 nan 4.420 nan 0.000 0.220 43 P C 1.484 178.785 177.300 0.003 0.000 1.148 43 P CA 2.653 65.764 63.100 0.019 0.000 0.803 43 P CB -0.631 31.085 31.700 0.025 0.000 0.782 44 T N -4.455 110.097 114.554 -0.004 0.000 2.937 44 T HA -0.092 nan 4.350 nan 0.000 0.260 44 T C 1.911 176.593 174.700 -0.029 0.000 1.051 44 T CA 3.509 65.601 62.100 -0.014 0.000 1.141 44 T CB -0.101 68.761 68.868 -0.010 0.000 0.879 44 T HN -0.199 8.011 8.240 0.001 0.031 0.459 45 V N 1.584 121.474 119.914 -0.039 0.000 2.488 45 V HA -0.170 nan 4.120 nan 0.000 0.246 45 V C 0.949 177.003 176.094 -0.067 0.000 1.046 45 V CA 3.129 65.389 62.300 -0.066 0.000 1.053 45 V CB -0.826 30.935 31.823 -0.104 0.000 0.679 45 V HN -0.646 7.525 8.190 -0.031 0.000 0.458 46 I N 1.036 121.576 120.570 -0.051 0.000 2.163 46 I HA -0.610 nan 4.170 nan 0.000 0.243 46 I C 1.306 177.388 176.117 -0.059 0.000 1.085 46 I CA 4.358 65.632 61.300 -0.044 0.000 1.347 46 I CB -0.641 37.357 38.000 -0.003 0.000 1.044 46 I HN 0.286 8.472 8.210 -0.040 0.000 0.408 47 R N -0.792 119.682 120.500 -0.042 0.000 2.115 47 R HA -0.482 nan 4.340 nan 0.000 0.239 47 R C 1.735 178.004 176.300 -0.051 0.000 1.133 47 R CA 3.317 59.390 56.100 -0.045 0.000 0.935 47 R CB -0.678 29.605 30.300 -0.027 0.000 0.853 47 R HN -0.109 8.033 8.270 -0.027 0.112 0.433 48 K N -1.212 119.160 120.400 -0.046 0.000 2.044 48 K HA -0.402 nan 4.320 nan 0.000 0.210 48 K C 2.396 178.971 176.600 -0.043 0.000 1.049 48 K CA 3.250 59.509 56.287 -0.046 0.000 0.927 48 K CB -0.329 32.143 32.500 -0.048 0.000 0.713 48 K HN -0.574 7.650 8.250 -0.043 0.000 0.443 49 A N -0.784 122.014 122.820 -0.037 0.000 1.902 49 A HA -0.231 nan 4.320 nan 0.000 0.217 49 A C 2.361 179.969 177.584 0.041 0.000 1.181 49 A CA 3.135 55.180 52.037 0.014 0.000 0.623 49 A CB -0.762 18.238 19.000 -0.000 0.000 0.818 49 A HN 0.044 8.164 8.150 -0.049 0.000 0.443 50 M N -3.955 115.601 119.600 -0.072 0.000 2.132 50 M HA -0.381 nan 4.480 nan 0.000 0.263 50 M C 1.895 178.158 176.300 -0.063 0.000 1.065 50 M CA 3.684 58.910 55.300 -0.124 0.000 1.122 50 M CB -0.451 31.995 32.600 -0.257 0.000 1.365 50 M HN 0.180 8.413 8.290 -0.095 0.000 0.411 51 D N 1.411 121.777 120.400 -0.056 0.000 2.144 51 D HA -0.214 nan 4.640 nan 0.000 0.199 51 D C 3.016 179.284 176.300 -0.052 0.000 0.984 51 D CA 3.240 57.211 54.000 -0.047 0.000 0.834 51 D CB -0.920 39.854 40.800 -0.045 0.000 0.955 51 D HN 0.311 8.643 8.370 -0.062 0.000 0.465 52 K N -1.194 119.169 120.400 -0.062 0.000 2.211 52 K HA -0.249 nan 4.320 nan 0.000 0.203 52 K C 1.470 177.940 176.600 -0.216 0.000 1.050 52 K CA 2.529 58.737 56.287 -0.132 0.000 0.945 52 K CB 0.095 32.494 32.500 -0.169 0.000 0.732 52 K HN 0.089 8.310 8.250 -0.049 0.000 0.451 53 H N -5.215 113.801 119.070 -0.090 0.000 2.539 53 H HA 0.050 nan 4.556 nan 0.000 0.269 53 H C -0.495 174.792 175.328 -0.068 0.000 0.980 53 H CA 0.552 56.553 56.048 -0.080 0.000 1.152 53 H CB 0.220 29.933 29.762 -0.081 0.000 1.407 53 H HN -0.396 7.928 8.280 0.073 0.000 0.564 54 N N -2.120 116.584 118.700 0.007 0.000 2.727 54 N HA -0.365 nan 4.740 nan 0.000 0.251 54 N C -0.791 174.717 175.510 -0.004 0.000 1.040 54 N CA 1.193 54.239 53.050 -0.007 0.000 0.712 54 N CB -2.157 36.323 38.487 -0.012 0.000 0.912 54 N HN -0.305 7.884 8.380 -0.021 0.179 0.545 55 L N 0.920 122.125 121.223 -0.030 0.000 2.334 55 L HA -0.043 nan 4.340 nan 0.000 0.286 55 L C -1.163 175.679 176.870 -0.045 0.000 1.108 55 L CA 0.178 54.983 54.840 -0.059 0.000 0.875 55 L CB -0.873 41.076 42.059 -0.183 0.000 1.246 55 L HN -0.107 8.103 8.230 -0.033 0.000 0.439 56 D N 1.268 121.662 120.400 -0.009 0.000 2.513 56 D HA 0.082 nan 4.640 nan 0.000 0.222 56 D C 0.495 176.807 176.300 0.019 0.000 1.210 56 D CA 0.425 54.426 54.000 0.000 0.000 0.825 56 D CB 0.095 40.893 40.800 -0.004 0.000 1.037 56 D HN 0.197 8.568 8.370 0.001 0.000 0.506 57 E N -0.117 120.106 120.200 0.038 0.000 2.230 57 E HA -0.082 nan 4.350 nan 0.000 0.192 57 E C -0.618 176.022 176.600 0.067 0.000 0.987 57 E CA 0.661 57.091 56.400 0.049 0.000 0.841 57 E CB 0.312 30.044 29.700 0.054 0.000 0.783 57 E HN 0.191 8.576 8.360 0.041 0.000 0.481 58 D N -1.209 119.253 120.400 0.102 0.000 2.450 58 D HA 0.194 nan 4.640 nan 0.000 0.238 58 D C -0.948 175.428 176.300 0.127 0.000 1.020 58 D CA -0.830 53.257 54.000 0.145 0.000 1.010 58 D CB 1.912 42.888 40.800 0.294 0.000 1.342 58 D HN -0.589 7.835 8.370 0.089 0.000 0.530 59 E N -0.381 119.895 120.200 0.128 0.000 2.313 59 E HA 0.405 nan 4.350 nan 0.000 0.272 59 E C 0.090 176.789 176.600 0.164 0.000 1.038 59 E CA -2.500 53.963 56.400 0.105 0.000 0.863 59 E CB 0.507 30.248 29.700 0.069 0.000 1.060 59 E HN -0.306 8.327 8.360 0.121 -0.201 0.402 60 P HA -0.270 nan 4.420 nan 0.000 0.218 60 P C 1.175 178.563 177.300 0.147 0.000 1.150 60 P CA 2.739 65.912 63.100 0.122 0.000 0.841 60 P CB 0.006 31.737 31.700 0.051 0.000 0.784 61 E N -2.531 117.729 120.200 0.100 0.000 2.209 61 E HA -0.260 nan 4.350 nan 0.000 0.196 61 E C 0.879 177.510 176.600 0.052 0.000 0.993 61 E CA 2.331 58.772 56.400 0.069 0.000 0.819 61 E CB -1.191 28.534 29.700 0.042 0.000 0.745 61 E HN 0.515 8.924 8.360 0.080 0.000 0.477 62 D N -1.971 118.469 120.400 0.066 0.000 2.378 62 D HA -0.121 nan 4.640 nan 0.000 0.222 62 D C -1.204 174.891 176.300 -0.340 0.000 0.980 62 D CA 2.085 56.023 54.000 -0.104 0.000 0.907 62 D CB 0.526 41.252 40.800 -0.123 0.000 0.899 62 D HN -0.351 8.078 8.370 0.132 0.020 0.527 63 Y N -3.418 116.884 120.300 0.004 0.000 2.391 63 Y HA 0.118 nan 4.550 nan 0.000 0.341 63 Y C -1.310 174.597 175.900 0.012 0.000 0.965 63 Y CA -1.184 56.919 58.100 0.005 0.000 1.067 63 Y CB 3.239 41.700 38.460 0.001 0.000 1.199 63 Y HN -0.812 7.500 8.280 0.197 0.087 0.450 64 E N 1.589 121.868 120.200 0.131 0.000 2.243 64 E HA 0.484 nan 4.350 nan 0.000 0.260 64 E C -2.374 174.308 176.600 0.136 0.000 0.985 64 E CA -2.540 53.927 56.400 0.112 0.000 0.858 64 E CB 3.174 32.913 29.700 0.065 0.000 1.210 64 E HN 0.942 9.253 8.360 0.069 0.089 0.411 65 L N -0.093 121.212 121.223 0.136 0.000 2.401 65 L HA 0.600 nan 4.340 nan 0.000 0.266 65 L C -1.564 175.424 176.870 0.196 0.000 0.991 65 L CA -0.399 54.559 54.840 0.195 0.000 0.818 65 L CB 3.383 45.553 42.059 0.185 0.000 1.321 65 L HN 0.472 8.773 8.230 0.119 0.000 0.413 66 L N 2.545 123.867 121.223 0.165 0.000 2.470 66 L HA -0.299 nan 4.340 nan 0.000 0.701 66 L C -2.334 174.559 176.870 0.038 0.000 1.311 66 L CA 0.799 55.706 54.840 0.111 0.000 1.338 66 L CB -1.398 40.719 42.059 0.098 0.000 2.132 66 L HN 0.384 8.758 8.230 0.122 -0.071 0.911 67 Q N 0.589 120.230 119.800 -0.266 0.000 2.279 67 Q HA 0.420 nan 4.340 nan 0.000 0.256 67 Q C -0.504 175.312 176.000 -0.307 0.000 0.937 67 Q CA -1.100 54.281 55.803 -0.703 0.000 0.933 67 Q CB 2.078 30.189 28.738 -1.045 0.000 1.189 67 Q HN 0.147 8.311 8.270 -0.177 0.000 0.417 68 I N 9.044 129.489 120.570 -0.208 0.000 2.372 68 I HA -0.181 nan 4.170 nan 0.000 0.298 68 I C -0.349 175.727 176.117 -0.068 0.000 1.137 68 I CA 0.700 61.950 61.300 -0.083 0.000 1.314 68 I CB -1.507 36.479 38.000 -0.023 0.000 1.444 68 I HN 0.795 8.867 8.210 -0.230 0.000 0.541 69 I N 7.824 128.366 120.570 -0.047 0.000 2.286 69 I HA -0.167 nan 4.170 nan 0.000 0.245 69 I C 0.148 176.266 176.117 0.001 0.000 1.104 69 I CA 0.644 61.927 61.300 -0.028 0.000 1.397 69 I CB -0.226 37.767 38.000 -0.012 0.000 1.072 69 I HN -0.083 8.104 8.210 -0.039 0.000 0.417 70 S N -3.634 112.098 115.700 0.054 0.000 2.615 70 S HA 0.115 nan 4.470 nan 0.000 0.268 70 S C -1.991 172.670 174.600 0.101 0.000 1.146 70 S CA -0.898 57.346 58.200 0.074 0.000 0.818 70 S CB 1.893 65.150 63.200 0.095 0.000 1.111 70 S HN -0.340 7.916 8.310 0.077 0.101 0.465 71 E N 1.345 121.588 120.200 0.073 0.000 2.481 71 E HA -0.338 nan 4.350 nan 0.000 0.263 71 E C 0.241 176.869 176.600 0.046 0.000 0.992 71 E CA 1.854 58.281 56.400 0.046 0.000 0.938 71 E CB -0.169 29.548 29.700 0.029 0.000 0.933 71 E HN 0.379 8.773 8.360 0.056 0.000 0.453 72 D N -3.834 116.522 120.400 -0.072 0.000 2.978 72 D HA -0.367 nan 4.640 nan 0.000 0.205 72 D C -1.066 174.859 176.300 -0.624 0.000 1.093 72 D CA 2.043 55.858 54.000 -0.307 0.000 1.006 72 D CB -0.796 39.785 40.800 -0.366 0.000 1.116 72 D HN 0.584 8.922 8.370 -0.053 0.000 0.419 73 H N -1.225 117.835 119.070 -0.017 0.000 2.934 73 H HA 0.262 nan 4.556 nan 0.000 0.340 73 H C -1.893 173.416 175.328 -0.032 0.000 1.008 73 H CA -0.745 55.290 56.048 -0.022 0.000 1.317 73 H CB 2.424 32.172 29.762 -0.023 0.000 1.670 73 H HN 0.183 8.311 8.280 0.032 0.172 0.516 74 K N 3.724 124.152 120.400 0.046 0.000 2.378 74 K HA 0.576 nan 4.320 nan 0.000 0.252 74 K C -1.809 174.788 176.600 -0.005 0.000 0.931 74 K CA -1.203 55.086 56.287 0.003 0.000 0.794 74 K CB 2.870 35.365 32.500 -0.008 0.000 1.181 74 K HN 0.210 8.480 8.250 0.033 0.000 0.425 75 L N 4.369 125.568 121.223 -0.040 0.000 2.272 75 L HA 0.256 nan 4.340 nan 0.000 0.289 75 L C -1.765 175.098 176.870 -0.013 0.000 1.032 75 L CA -1.089 53.729 54.840 -0.036 0.000 0.810 75 L CB 2.292 44.303 42.059 -0.080 0.000 1.205 75 L HN 0.785 8.969 8.230 -0.076 0.000 0.422 76 K N 6.877 127.286 120.400 0.014 0.000 2.349 76 K HA -0.004 nan 4.320 nan 0.000 0.289 76 K C -0.913 175.720 176.600 0.055 0.000 1.064 76 K CA -0.673 55.638 56.287 0.040 0.000 0.947 76 K CB 0.427 32.947 32.500 0.033 0.000 1.007 76 K HN 0.337 8.594 8.250 0.011 0.000 0.478 77 I N 7.926 128.553 120.570 0.094 0.000 2.505 77 I HA 0.073 nan 4.170 nan 0.000 0.287 77 I C -1.391 174.771 176.117 0.074 0.000 1.104 77 I CA -3.904 57.459 61.300 0.104 0.000 1.387 77 I CB -1.295 36.801 38.000 0.159 0.000 1.404 77 I HN -0.012 8.241 8.210 0.119 0.028 0.528 78 P HA -0.051 nan 4.420 nan 0.000 0.264 78 P C 0.636 177.964 177.300 0.047 0.000 1.183 78 P CA -0.171 62.957 63.100 0.046 0.000 0.763 78 P CB 0.587 32.311 31.700 0.039 0.000 0.807 79 E N 4.141 124.365 120.200 0.040 0.000 2.147 79 E HA -0.255 nan 4.350 nan 0.000 0.199 79 E C 0.380 177.003 176.600 0.038 0.000 1.005 79 E CA 2.758 59.182 56.400 0.040 0.000 0.810 79 E CB -0.561 29.159 29.700 0.033 0.000 0.736 79 E HN 0.651 9.032 8.360 0.035 0.000 0.460 80 N N -3.529 115.192 118.700 0.035 0.000 2.234 80 N HA 0.076 nan 4.740 nan 0.000 0.227 80 N C -2.095 173.439 175.510 0.040 0.000 1.151 80 N CA -0.634 52.436 53.050 0.034 0.000 0.865 80 N CB 0.312 38.816 38.487 0.027 0.000 1.066 80 N HN -0.336 8.064 8.380 0.033 0.000 0.515 81 A N 0.151 123.000 122.820 0.048 0.000 2.322 81 A HA 0.195 nan 4.320 nan 0.000 0.269 81 A C -1.282 176.348 177.584 0.076 0.000 1.094 81 A CA -0.684 51.390 52.037 0.061 0.000 0.807 81 A CB 1.035 20.074 19.000 0.065 0.000 1.047 81 A HN -0.158 7.952 8.150 0.047 0.068 0.487 82 N N 1.867 120.631 118.700 0.107 0.000 2.429 82 N HA -0.085 nan 4.740 nan 0.000 0.271 82 N C 1.225 176.817 175.510 0.137 0.000 1.272 82 N CA 1.299 54.438 53.050 0.149 0.000 0.921 82 N CB 0.079 38.723 38.487 0.262 0.000 1.128 82 N HN 0.247 8.688 8.380 0.102 0.000 0.481 83 V N 5.693 125.660 119.914 0.089 0.000 2.255 83 V HA -0.505 nan 4.120 nan 0.000 0.247 83 V C 1.194 177.314 176.094 0.043 0.000 1.051 83 V CA 4.685 67.018 62.300 0.055 0.000 1.018 83 V CB -0.557 31.246 31.823 -0.032 0.000 0.641 83 V HN 0.234 8.466 8.190 0.070 0.000 0.445 84 F N -0.462 119.412 119.950 -0.128 0.000 2.111 84 F HA -0.491 nan 4.527 nan 0.000 0.300 84 F C 0.541 176.121 175.800 -0.367 0.000 1.088 84 F CA 3.750 61.575 58.000 -0.293 0.000 1.243 84 F CB 0.020 38.768 39.000 -0.419 0.000 0.996 84 F HN 0.067 8.462 8.300 0.159 0.000 0.483 85 Y N -6.106 114.116 120.300 -0.130 0.000 2.497 85 Y HA -0.067 nan 4.550 nan 0.000 0.265 85 Y C 0.492 176.336 175.900 -0.094 0.000 1.111 85 Y CA 0.513 58.517 58.100 -0.160 0.000 1.288 85 Y CB 0.335 38.778 38.460 -0.029 0.000 1.082 85 Y HN -0.792 7.519 8.280 0.089 0.022 0.536 86 A N -1.029 121.839 122.820 0.079 0.000 2.081 86 A HA 0.008 nan 4.320 nan 0.000 0.214 86 A C -0.059 177.539 177.584 0.024 0.000 1.158 86 A CA 0.919 52.991 52.037 0.058 0.000 0.724 86 A CB 0.433 19.480 19.000 0.079 0.000 0.826 86 A HN -0.190 7.921 8.150 0.088 0.092 0.463 87 M N -2.667 116.930 119.600 -0.005 0.000 2.202 87 M HA -0.013 nan 4.480 nan 0.000 0.316 87 M C -0.354 175.894 176.300 -0.086 0.000 1.138 87 M CA 0.081 55.369 55.300 -0.020 0.000 1.151 87 M CB 0.840 33.475 32.600 0.058 0.000 1.422 87 M HN -0.476 7.795 8.290 -0.031 0.000 0.471 88 N N 1.126 119.774 118.700 -0.087 0.000 2.508 88 N HA 0.080 nan 4.740 nan 0.000 0.253 88 N C 1.116 176.623 175.510 -0.006 0.000 1.145 88 N CA -1.165 51.853 53.050 -0.053 0.000 0.973 88 N CB -0.697 37.761 38.487 -0.049 0.000 1.305 88 N HN -0.075 8.492 8.380 -0.114 -0.255 0.506 89 S N 6.253 121.938 115.700 -0.025 0.000 2.440 89 S HA -0.238 nan 4.470 nan 0.000 0.238 89 S C 1.627 176.342 174.600 0.191 0.000 1.010 89 S CA 2.732 60.996 58.200 0.107 0.000 0.972 89 S CB -0.139 63.047 63.200 -0.023 0.000 0.774 89 S HN 0.037 8.264 8.310 -0.087 0.031 0.501 90 A N 1.748 124.618 122.820 0.082 0.000 2.239 90 A HA -0.012 nan 4.320 nan 0.000 0.209 90 A C -0.398 177.212 177.584 0.043 0.000 1.171 90 A CA 0.376 52.441 52.037 0.048 0.000 0.768 90 A CB -0.303 18.705 19.000 0.013 0.000 0.790 90 A HN -0.350 7.899 8.150 0.042 -0.074 0.478 91 A N -1.536 121.340 122.820 0.093 0.000 2.344 91 A HA 0.317 nan 4.320 nan 0.000 0.307 91 A C -1.282 176.354 177.584 0.087 0.000 1.151 91 A CA -1.338 50.731 52.037 0.054 0.000 0.842 91 A CB 1.812 20.820 19.000 0.013 0.000 1.350 91 A HN -0.665 7.404 8.150 0.159 0.176 0.459 92 N N -1.320 117.395 118.700 0.026 0.000 2.132 92 N HA -0.258 nan 4.740 nan 0.000 0.280 92 N C 0.321 175.966 175.510 0.226 0.000 1.318 92 N CA 1.097 54.168 53.050 0.035 0.000 0.822 92 N CB 0.235 38.730 38.487 0.013 0.000 1.058 92 N HN 0.300 8.679 8.380 -0.001 0.000 0.489 93 Y N 2.887 123.217 120.300 0.049 0.000 2.851 93 Y HA -0.061 nan 4.550 nan 0.000 0.369 93 Y C -1.386 174.667 175.900 0.254 0.000 1.226 93 Y CA -2.409 55.792 58.100 0.168 0.000 1.949 93 Y CB -1.946 36.632 38.460 0.197 0.000 2.059 93 Y HN 0.507 8.795 8.280 0.014 0.000 0.420 94 D N 1.094 121.670 120.400 0.294 0.000 2.481 94 D HA 0.503 nan 4.640 nan 0.000 0.246 94 D C -1.921 174.496 176.300 0.194 0.000 1.109 94 D CA -0.628 53.522 54.000 0.250 0.000 0.845 94 D CB 2.310 43.181 40.800 0.119 0.000 1.160 94 D HN -0.125 8.251 8.370 0.143 0.081 0.534 95 F N 2.471 122.478 119.950 0.095 0.000 2.520 95 F HA 0.837 nan 4.527 nan 0.000 0.322 95 F C -1.167 174.669 175.800 0.061 0.000 1.103 95 F CA -1.382 56.659 58.000 0.069 0.000 0.926 95 F CB 3.899 42.932 39.000 0.055 0.000 1.154 95 F HN 0.720 9.347 8.300 0.544 0.000 0.453 96 I N -2.174 118.530 120.570 0.223 0.000 2.525 96 I HA 0.831 nan 4.170 nan 0.000 0.301 96 I C -1.791 174.404 176.117 0.130 0.000 0.992 96 I CA -2.231 59.152 61.300 0.139 0.000 1.162 96 I CB 1.956 40.006 38.000 0.083 0.000 1.332 96 I HN 0.705 9.023 8.210 0.180 0.000 0.458 97 L N 4.210 125.476 121.223 0.072 0.000 2.265 97 L HA 0.308 nan 4.340 nan 0.000 0.288 97 L C -1.971 174.997 176.870 0.163 0.000 1.058 97 L CA -0.831 54.070 54.840 0.102 0.000 0.809 97 L CB 1.538 43.595 42.059 -0.003 0.000 1.179 97 L HN 0.788 9.027 8.230 0.016 0.000 0.429 98 K N 6.142 126.654 120.400 0.187 0.000 2.324 98 K HA 0.388 nan 4.320 nan 0.000 0.253 98 K C -1.368 175.231 176.600 -0.001 0.000 0.932 98 K CA -1.750 54.602 56.287 0.108 0.000 0.799 98 K CB 3.322 35.857 32.500 0.058 0.000 1.154 98 K HN 0.808 9.172 8.250 0.190 0.000 0.425 99 K N 2.615 122.905 120.400 -0.184 0.000 2.344 99 K HA -0.060 nan 4.320 nan 0.000 0.260 99 K C -0.037 176.450 176.600 -0.188 0.000 0.988 99 K CA 1.125 57.194 56.287 -0.363 0.000 0.909 99 K CB 0.114 32.438 32.500 -0.293 0.000 0.968 99 K HN 0.482 8.671 8.250 -0.101 0.000 0.505 100 R N 0.000 120.385 120.500 -0.192 0.000 2.786 100 R HA 0.000 nan 4.340 nan 0.000 0.208 100 R CA 0.000 56.035 56.100 -0.108 0.000 0.921 100 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 100 R HN 0.000 8.115 8.270 -0.258 0.000 0.535