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 1lky_1_D DATA FIRST_RESID 15 DATA SEQUENCE SIRLPAHLRL QPIYWSRDDV AQWLKWAENE FSLRPIDSNT FEMNGKDLLL DATA SEQUENCE LTKEDFRYRS PHSGDVLYEL LQHILKQ 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.675 174.600 0.125 0.000 0.000 15 S CA 0.000 58.251 58.200 0.085 0.000 0.000 15 S CB 0.000 63.239 63.200 0.065 0.000 0.000 16 I N 0.835 121.495 120.570 0.150 0.000 3.990 16 I HA 0.510 4.676 4.170 -0.008 0.000 0.275 16 I C -0.084 176.186 176.117 0.255 0.000 1.157 16 I CA 0.015 61.459 61.300 0.239 0.000 1.338 16 I CB 0.223 38.377 38.000 0.257 0.000 1.588 16 I HN 0.844 nan 8.210 nan 0.000 0.441 17 R N 2.422 123.014 120.500 0.154 0.000 2.022 17 R HA -0.169 4.166 4.340 -0.008 0.000 0.334 17 R C -2.023 174.310 176.300 0.055 0.000 1.184 17 R CA 0.365 56.523 56.100 0.097 0.000 1.126 17 R CB -1.329 29.027 30.300 0.093 0.000 3.163 17 R HN 0.266 nan 8.270 nan 0.000 0.498 18 L N 7.407 128.558 121.223 -0.121 0.000 2.344 18 L HA 0.580 4.915 4.340 -0.008 0.000 0.272 18 L C -1.541 175.089 176.870 -0.400 0.000 1.035 18 L CA -2.022 52.530 54.840 -0.480 0.000 0.807 18 L CB 0.636 42.484 42.059 -0.353 0.000 1.237 18 L HN 0.487 nan 8.230 nan 0.000 0.442 19 P HA 0.023 nan 4.420 nan 0.000 0.269 19 P C 0.143 177.286 177.300 -0.262 0.000 1.211 19 P CA 0.134 63.032 63.100 -0.336 0.000 0.781 19 P CB 0.564 32.068 31.700 -0.328 0.000 0.877 20 A N 2.236 124.896 122.820 -0.267 0.000 1.859 20 A HA -0.288 4.027 4.320 -0.008 0.000 0.217 20 A C 1.963 179.399 177.584 -0.246 0.000 1.198 20 A CA 1.795 53.663 52.037 -0.281 0.000 0.629 20 A CB -1.832 16.936 19.000 -0.386 0.000 0.830 20 A HN 0.667 nan 8.150 nan 0.000 0.446 21 H N -0.171 118.831 119.070 -0.113 0.000 2.390 21 H HA -0.085 4.466 4.556 -0.008 0.000 0.298 21 H C 1.571 176.794 175.328 -0.174 0.000 1.106 21 H CA 1.566 57.540 56.048 -0.123 0.000 1.297 21 H CB -0.516 29.167 29.762 -0.131 0.000 1.375 21 H HN 0.442 nan 8.280 nan 0.000 0.509 22 L N 1.958 123.090 121.223 -0.152 0.000 2.645 22 L HA 0.081 4.417 4.340 -0.008 0.000 0.234 22 L C 2.218 179.083 176.870 -0.009 0.000 1.165 22 L CA 0.014 54.683 54.840 -0.285 0.000 0.944 22 L CB -0.112 41.640 42.059 -0.512 0.000 1.149 22 L HN 0.231 nan 8.230 nan 0.000 0.446 23 R N -0.179 120.326 120.500 0.009 0.000 2.235 23 R HA -0.051 4.284 4.340 -0.008 0.000 0.213 23 R C 0.872 177.263 176.300 0.151 0.000 1.059 23 R CA 0.209 56.342 56.100 0.055 0.000 0.997 23 R CB -0.079 30.224 30.300 0.005 0.000 0.884 23 R HN 0.158 nan 8.270 nan 0.000 0.462 24 L N 2.438 123.800 121.223 0.232 0.000 2.436 24 L HA 0.111 4.446 4.340 -0.008 0.000 0.265 24 L C -0.320 176.789 176.870 0.398 0.000 1.168 24 L CA -0.239 54.779 54.840 0.295 0.000 0.815 24 L CB 1.095 43.334 42.059 0.300 0.000 1.109 24 L HN 0.219 nan 8.230 nan 0.000 0.462 25 Q N 4.865 124.820 119.800 0.257 0.000 2.315 25 Q HA -0.008 4.328 4.340 -0.008 0.000 0.289 25 Q C -1.568 174.265 176.000 -0.280 0.000 1.044 25 Q CA -0.875 54.942 55.803 0.023 0.000 0.920 25 Q CB 0.031 28.782 28.738 0.021 0.000 1.214 25 Q HN 0.507 nan 8.270 nan 0.000 0.392 26 P HA -0.233 nan 4.420 nan 0.000 0.218 26 P C 0.987 177.703 177.300 -0.973 0.000 1.146 26 P CA 0.972 63.010 63.100 -1.769 0.000 0.820 26 P CB 0.088 30.950 31.700 -1.396 0.000 0.778 27 I N -1.706 118.474 120.570 -0.650 0.000 2.423 27 I HA -0.219 3.947 4.170 -0.008 0.000 0.254 27 I C 1.242 177.080 176.117 -0.466 0.000 1.151 27 I CA 1.480 62.433 61.300 -0.578 0.000 1.421 27 I CB -0.744 36.816 38.000 -0.733 0.000 1.079 27 I HN -0.005 nan 8.210 nan 0.000 0.431 28 Y N -1.604 118.667 120.300 -0.047 0.000 2.493 28 Y HA 0.125 4.670 4.550 -0.008 0.000 0.275 28 Y C 0.186 176.233 175.900 0.244 0.000 1.183 28 Y CA -0.996 57.156 58.100 0.087 0.000 1.258 28 Y CB -0.485 38.033 38.460 0.096 0.000 1.108 28 Y HN -0.007 nan 8.280 nan 0.000 0.521 29 W N 2.319 123.659 121.300 0.068 0.000 2.216 29 W HA 0.258 4.914 4.660 -0.007 0.000 0.326 29 W C 0.752 177.299 176.519 0.047 0.000 1.319 29 W CA -1.200 56.172 57.345 0.045 0.000 1.213 29 W CB 0.408 29.861 29.460 -0.012 0.000 1.171 29 W HN -0.040 nan 8.180 nan 0.000 0.557 30 S N 2.902 118.747 115.700 0.241 0.000 2.669 30 S HA 0.428 4.894 4.470 -0.008 0.000 0.270 30 S C 1.251 175.938 174.600 0.144 0.000 1.225 30 S CA -0.692 57.598 58.200 0.150 0.000 0.991 30 S CB 1.438 64.690 63.200 0.087 0.000 0.987 30 S HN 0.513 nan 8.310 nan 0.000 0.552 31 R N 1.037 121.605 120.500 0.113 0.000 2.096 31 R HA -0.172 4.164 4.340 -0.008 0.000 0.240 31 R C 1.813 178.180 176.300 0.112 0.000 1.139 31 R CA 2.183 58.353 56.100 0.117 0.000 0.952 31 R CB -0.883 29.470 30.300 0.088 0.000 0.854 31 R HN 0.912 nan 8.270 nan 0.000 0.436 32 D N 0.197 120.640 120.400 0.070 0.000 2.178 32 D HA -0.151 4.484 4.640 -0.008 0.000 0.202 32 D C 1.239 177.555 176.300 0.025 0.000 0.974 32 D CA 1.011 55.037 54.000 0.044 0.000 0.841 32 D CB -0.347 40.457 40.800 0.007 0.000 0.953 32 D HN 0.042 nan 8.370 nan 0.000 0.478 33 D N 0.251 120.652 120.400 0.001 0.000 2.104 33 D HA -0.119 4.516 4.640 -0.008 0.000 0.194 33 D C 2.223 178.494 176.300 -0.047 0.000 0.994 33 D CA 0.814 54.745 54.000 -0.114 0.000 0.830 33 D CB -0.330 40.353 40.800 -0.196 0.000 0.959 33 D HN 0.123 nan 8.370 nan 0.000 0.452 34 V N 0.970 120.971 119.914 0.145 0.000 2.469 34 V HA -0.252 3.864 4.120 -0.008 0.000 0.251 34 V C 2.361 178.655 176.094 0.332 0.000 1.064 34 V CA 1.778 64.281 62.300 0.338 0.000 1.066 34 V CB -0.642 31.408 31.823 0.379 0.000 0.667 34 V HN 0.208 nan 8.190 nan 0.000 0.461 35 A N -1.142 121.796 122.820 0.198 0.000 1.929 35 A HA -0.209 4.106 4.320 -0.008 0.000 0.216 35 A C 2.153 179.810 177.584 0.121 0.000 1.176 35 A CA 1.413 53.541 52.037 0.152 0.000 0.628 35 A CB -0.355 18.708 19.000 0.106 0.000 0.816 35 A HN 0.573 nan 8.150 nan 0.000 0.444 36 Q N -2.061 117.794 119.800 0.092 0.000 2.167 36 Q HA -0.199 4.137 4.340 -0.008 0.000 0.202 36 Q C 1.799 177.893 176.000 0.158 0.000 0.970 36 Q CA 1.521 57.371 55.803 0.079 0.000 0.855 36 Q CB -0.226 28.518 28.738 0.011 0.000 0.911 36 Q HN 0.890 nan 8.270 nan 0.000 0.438 37 W N 0.682 121.964 121.300 -0.030 0.000 2.388 37 W HA -0.096 4.561 4.660 -0.006 0.000 0.294 37 W C 1.247 177.910 176.519 0.240 0.000 1.212 37 W CA 1.020 58.414 57.345 0.082 0.000 1.271 37 W CB -0.091 29.360 29.460 -0.016 0.000 1.126 37 W HN 0.033 nan 8.180 nan 0.000 0.535 38 L N 0.653 121.906 121.223 0.051 0.000 2.072 38 L HA -0.168 4.167 4.340 -0.008 0.000 0.205 38 L C 2.677 179.458 176.870 -0.148 0.000 1.079 38 L CA 1.714 56.423 54.840 -0.218 0.000 0.752 38 L CB -0.872 41.104 42.059 -0.139 0.000 0.906 38 L HN -0.097 nan 8.230 nan 0.000 0.436 39 K N -0.424 119.965 120.400 -0.017 0.000 2.026 39 K HA -0.267 4.049 4.320 -0.008 0.000 0.208 39 K C 2.116 178.721 176.600 0.009 0.000 1.048 39 K CA 1.852 58.138 56.287 -0.001 0.000 0.929 39 K CB -0.323 32.203 32.500 0.043 0.000 0.713 39 K HN 0.269 nan 8.250 nan 0.000 0.439 40 W N 1.267 122.499 121.300 -0.113 0.000 2.332 40 W HA -0.221 4.435 4.660 -0.007 0.000 0.321 40 W C 2.003 178.444 176.519 -0.131 0.000 1.219 40 W CA 2.559 59.841 57.345 -0.105 0.000 1.277 40 W CB -0.860 28.558 29.460 -0.070 0.000 1.161 40 W HN 0.168 nan 8.180 nan 0.000 0.476 41 A N 0.476 123.064 122.820 -0.386 0.000 1.927 41 A HA -0.330 3.985 4.320 -0.008 0.000 0.220 41 A C 1.851 179.231 177.584 -0.339 0.000 1.185 41 A CA 2.342 54.047 52.037 -0.553 0.000 0.639 41 A CB -1.074 17.578 19.000 -0.580 0.000 0.820 41 A HN 0.589 nan 8.150 nan 0.000 0.451 42 E N -0.431 119.605 120.200 -0.272 0.000 2.058 42 E HA -0.212 4.133 4.350 -0.008 0.000 0.194 42 E C 1.967 178.444 176.600 -0.205 0.000 0.997 42 E CA 1.519 57.807 56.400 -0.186 0.000 0.801 42 E CB -0.298 29.321 29.700 -0.135 0.000 0.746 42 E HN 0.817 nan 8.360 nan 0.000 0.450 43 N N 0.340 118.886 118.700 -0.256 0.000 2.080 43 N HA -0.185 4.551 4.740 -0.008 0.000 0.189 43 N C 1.938 177.222 175.510 -0.377 0.000 1.036 43 N CA 0.875 53.773 53.050 -0.253 0.000 0.846 43 N CB -0.054 38.314 38.487 -0.199 0.000 1.015 43 N HN 0.038 nan 8.380 nan 0.000 0.423 44 E N 0.888 120.693 120.200 -0.658 0.000 2.070 44 E HA -0.153 4.193 4.350 -0.008 0.000 0.197 44 E C 0.615 176.650 176.600 -0.941 0.000 1.004 44 E CA 1.497 57.322 56.400 -0.959 0.000 0.805 44 E CB -0.105 28.565 29.700 -1.718 0.000 0.744 44 E HN 0.393 nan 8.360 nan 0.000 0.451 45 F N -0.018 119.695 119.950 -0.395 0.000 2.641 45 F HA 0.344 4.868 4.527 -0.005 0.000 0.302 45 F C 0.329 176.009 175.800 -0.200 0.000 1.098 45 F CA 0.156 57.994 58.000 -0.270 0.000 1.318 45 F CB 0.250 39.083 39.000 -0.278 0.000 1.035 45 F HN -0.223 nan 8.300 nan 0.000 0.551 46 S N 1.363 117.001 115.700 -0.103 0.000 3.628 46 S HA -0.189 4.276 4.470 -0.008 0.000 0.373 46 S C 0.038 174.606 174.600 -0.053 0.000 0.968 46 S CA 0.015 58.165 58.200 -0.083 0.000 1.215 46 S CB -2.153 61.004 63.200 -0.072 0.000 0.912 46 S HN 0.300 nan 8.310 nan 0.000 0.495 47 L N 0.221 121.410 121.223 -0.057 0.000 2.439 47 L HA 0.486 4.822 4.340 -0.008 0.000 0.259 47 L C 1.023 177.864 176.870 -0.049 0.000 1.129 47 L CA -0.871 53.940 54.840 -0.048 0.000 0.803 47 L CB 0.524 42.545 42.059 -0.062 0.000 1.161 47 L HN 0.329 nan 8.230 nan 0.000 0.462 48 R N 1.907 122.387 120.500 -0.033 0.000 2.389 48 R HA 0.226 4.561 4.340 -0.008 0.000 0.295 48 R C -2.364 173.931 176.300 -0.008 0.000 1.075 48 R CA -1.171 54.912 56.100 -0.028 0.000 1.005 48 R CB 0.579 30.855 30.300 -0.039 0.000 0.987 48 R HN 0.242 nan 8.270 nan 0.000 0.452 49 P HA -0.070 nan 4.420 nan 0.000 0.262 49 P C -0.754 176.557 177.300 0.018 0.000 1.182 49 P CA 0.443 63.537 63.100 -0.010 0.000 0.761 49 P CB 0.295 31.989 31.700 -0.010 0.000 0.795 50 I N -1.214 119.365 120.570 0.014 0.000 2.750 50 I HA 0.522 4.687 4.170 -0.008 0.000 0.308 50 I C -0.062 176.087 176.117 0.054 0.000 1.016 50 I CA -1.066 60.263 61.300 0.048 0.000 1.098 50 I CB 1.746 39.782 38.000 0.060 0.000 1.279 50 I HN 0.058 nan 8.210 nan 0.000 0.454 51 D N 2.985 123.431 120.400 0.077 0.000 2.339 51 D HA 0.116 4.751 4.640 -0.008 0.000 0.256 51 D C 0.856 177.234 176.300 0.130 0.000 1.214 51 D CA 0.209 54.255 54.000 0.078 0.000 0.877 51 D CB 1.462 42.298 40.800 0.060 0.000 1.111 51 D HN 0.647 nan 8.370 nan 0.000 0.478 52 S N 2.962 118.728 115.700 0.111 0.000 2.469 52 S HA -0.145 4.320 4.470 -0.008 0.000 0.238 52 S C 1.397 176.105 174.600 0.181 0.000 0.998 52 S CA 0.554 58.846 58.200 0.153 0.000 0.957 52 S CB -0.189 63.072 63.200 0.103 0.000 0.764 52 S HN 0.606 nan 8.310 nan 0.000 0.514 53 N N 1.119 119.893 118.700 0.123 0.000 2.635 53 N HA -0.084 4.651 4.740 -0.008 0.000 0.191 53 N C 1.493 177.057 175.510 0.090 0.000 1.155 53 N CA 1.288 54.393 53.050 0.092 0.000 0.927 53 N CB -0.131 38.390 38.487 0.057 0.000 0.976 53 N HN 0.587 nan 8.380 nan 0.000 0.448 54 T N -2.783 111.861 114.554 0.151 0.000 3.037 54 T HA 0.089 4.434 4.350 -0.008 0.000 0.251 54 T C 0.537 175.207 174.700 -0.050 0.000 1.079 54 T CA 0.135 62.272 62.100 0.062 0.000 1.067 54 T CB -0.060 68.865 68.868 0.094 0.000 0.948 54 T HN -0.001 nan 8.240 nan 0.000 0.496 55 F N 2.036 122.016 119.950 0.050 0.000 2.893 55 F HA 0.445 4.968 4.527 -0.006 0.000 0.340 55 F C 0.215 176.063 175.800 0.080 0.000 1.300 55 F CA -1.365 56.677 58.000 0.071 0.000 1.227 55 F CB 0.369 39.453 39.000 0.140 0.000 1.044 55 F HN 0.019 nan 8.300 nan 0.000 0.512 56 E N 3.801 124.088 120.200 0.145 0.000 1.944 56 E HA 0.334 4.680 4.350 -0.008 0.000 0.272 56 E C 0.026 176.679 176.600 0.088 0.000 1.195 56 E CA 0.245 56.713 56.400 0.113 0.000 0.926 56 E CB 0.313 30.055 29.700 0.070 0.000 1.051 56 E HN 0.576 nan 8.360 nan 0.000 0.404 57 M N 0.348 120.020 119.600 0.120 0.000 3.019 57 M HA 0.159 4.634 4.480 -0.008 0.000 0.256 57 M C -0.920 175.461 176.300 0.135 0.000 0.911 57 M CA -0.938 54.420 55.300 0.097 0.000 0.794 57 M CB 0.855 33.494 32.600 0.064 0.000 1.643 57 M HN 0.196 nan 8.290 nan 0.000 0.572 58 N N 0.685 119.452 118.700 0.111 0.000 2.332 58 N HA 0.579 5.314 4.740 -0.008 0.000 0.285 58 N C 0.818 176.416 175.510 0.147 0.000 1.292 58 N CA -0.389 52.745 53.050 0.140 0.000 0.947 58 N CB 0.425 38.977 38.487 0.109 0.000 1.084 58 N HN 0.860 nan 8.380 nan 0.000 0.529 59 G N -0.579 108.308 108.800 0.144 0.000 2.395 59 G HA2 -0.147 3.809 3.960 -0.008 0.000 0.214 59 G HA3 -0.147 3.809 3.960 -0.008 0.000 0.214 59 G C 1.337 176.194 174.900 -0.071 0.000 1.177 59 G CA 0.298 45.417 45.100 0.031 0.000 0.794 59 G HN 0.516 nan 8.290 nan 0.000 0.532 60 K N 1.033 121.394 120.400 -0.065 0.000 2.032 60 K HA -0.213 4.103 4.320 -0.008 0.000 0.218 60 K C 2.314 178.882 176.600 -0.054 0.000 1.054 60 K CA 1.855 58.092 56.287 -0.084 0.000 0.941 60 K CB -0.264 32.203 32.500 -0.054 0.000 0.720 60 K HN 0.506 nan 8.250 nan 0.000 0.449 61 D N 1.149 121.538 120.400 -0.019 0.000 2.183 61 D HA -0.170 4.465 4.640 -0.008 0.000 0.203 61 D C 2.066 178.364 176.300 -0.003 0.000 0.969 61 D CA 0.818 54.811 54.000 -0.012 0.000 0.842 61 D CB -0.322 40.475 40.800 -0.004 0.000 0.957 61 D HN 0.105 nan 8.370 nan 0.000 0.484 62 L N 0.785 122.018 121.223 0.017 0.000 2.013 62 L HA -0.134 4.202 4.340 -0.008 0.000 0.212 62 L C 2.480 179.392 176.870 0.070 0.000 1.073 62 L CA 1.404 56.278 54.840 0.057 0.000 0.753 62 L CB -0.599 41.525 42.059 0.109 0.000 0.890 62 L HN 0.017 nan 8.230 nan 0.000 0.432 63 L N -0.882 120.335 121.223 -0.009 0.000 2.551 63 L HA -0.210 4.125 4.340 -0.008 0.000 0.230 63 L C 1.886 178.777 176.870 0.034 0.000 1.163 63 L CA 0.627 55.455 54.840 -0.020 0.000 0.826 63 L CB -0.462 41.526 42.059 -0.118 0.000 0.943 63 L HN 0.369 nan 8.230 nan 0.000 0.452 64 L N -0.634 120.609 121.223 0.034 0.000 2.607 64 L HA 0.146 4.482 4.340 -0.008 0.000 0.228 64 L C 0.580 177.488 176.870 0.062 0.000 1.123 64 L CA -0.208 54.653 54.840 0.034 0.000 0.890 64 L CB 0.152 42.212 42.059 0.001 0.000 1.103 64 L HN 0.168 nan 8.230 nan 0.000 0.468 65 L N 0.330 121.619 121.223 0.109 0.000 2.371 65 L HA 0.206 4.542 4.340 -0.008 0.000 0.272 65 L C 0.883 177.916 176.870 0.272 0.000 1.124 65 L CA -0.221 54.688 54.840 0.116 0.000 0.816 65 L CB 1.180 43.224 42.059 -0.024 0.000 1.129 65 L HN 0.117 nan 8.230 nan 0.000 0.448 66 T N -1.712 112.941 114.554 0.165 0.000 2.881 66 T HA 0.178 4.524 4.350 -0.008 0.000 0.278 66 T C 0.916 175.666 174.700 0.082 0.000 0.982 66 T CA -0.833 61.328 62.100 0.101 0.000 0.989 66 T CB 1.461 70.332 68.868 0.004 0.000 1.058 66 T HN 0.637 nan 8.240 nan 0.000 0.529 67 K N -0.017 120.160 120.400 -0.372 0.000 2.113 67 K HA -0.188 4.127 4.320 -0.008 0.000 0.208 67 K C 2.033 178.623 176.600 -0.017 0.000 1.047 67 K CA 1.371 57.368 56.287 -0.483 0.000 0.928 67 K CB -0.095 31.938 32.500 -0.778 0.000 0.716 67 K HN 0.600 nan 8.250 nan 0.000 0.446 68 E N 1.149 121.331 120.200 -0.030 0.000 2.153 68 E HA -0.177 4.168 4.350 -0.008 0.000 0.194 68 E C 1.533 178.184 176.600 0.085 0.000 0.988 68 E CA 1.126 57.542 56.400 0.026 0.000 0.811 68 E CB -0.078 29.613 29.700 -0.014 0.000 0.746 68 E HN 0.404 nan 8.360 nan 0.000 0.466 69 D N -0.529 119.920 120.400 0.081 0.000 2.117 69 D HA -0.120 4.515 4.640 -0.008 0.000 0.198 69 D C 1.915 178.254 176.300 0.065 0.000 0.982 69 D CA 0.602 54.622 54.000 0.033 0.000 0.828 69 D CB -0.457 40.302 40.800 -0.069 0.000 0.967 69 D HN 0.189 nan 8.370 nan 0.000 0.464 70 F N 1.556 121.585 119.950 0.132 0.000 2.102 70 F HA -0.101 4.422 4.527 -0.008 0.000 0.298 70 F C 2.636 178.553 175.800 0.196 0.000 1.105 70 F CA 1.151 59.297 58.000 0.243 0.000 1.239 70 F CB -0.144 39.054 39.000 0.330 0.000 0.991 70 F HN -0.186 nan 8.300 nan 0.000 0.474 71 R N -1.188 119.502 120.500 0.317 0.000 2.091 71 R HA -0.244 4.092 4.340 -0.008 0.000 0.238 71 R C 2.116 178.502 176.300 0.144 0.000 1.136 71 R CA 1.801 58.015 56.100 0.191 0.000 0.959 71 R CB -0.899 29.477 30.300 0.126 0.000 0.856 71 R HN 0.325 nan 8.270 nan 0.000 0.437 72 Y N 1.749 122.065 120.300 0.027 0.000 2.097 72 Y HA -0.226 4.319 4.550 -0.007 0.000 0.282 72 Y C 1.986 177.872 175.900 -0.023 0.000 1.152 72 Y CA 1.598 59.685 58.100 -0.020 0.000 1.136 72 Y CB -0.133 38.294 38.460 -0.055 0.000 0.975 72 Y HN -0.131 nan 8.280 nan 0.000 0.498 73 R N -0.492 119.924 120.500 -0.139 0.000 2.285 73 R HA 0.020 4.355 4.340 -0.008 0.000 0.213 73 R C 0.276 176.594 176.300 0.030 0.000 1.068 73 R CA 1.048 57.026 56.100 -0.202 0.000 1.004 73 R CB -0.088 29.979 30.300 -0.389 0.000 0.873 73 R HN 0.153 nan 8.270 nan 0.000 0.467 74 S N -0.567 115.183 115.700 0.084 0.000 2.333 74 S HA 0.232 4.697 4.470 -0.008 0.000 0.208 74 S C -2.511 172.102 174.600 0.022 0.000 0.911 74 S CA -1.143 57.110 58.200 0.087 0.000 1.075 74 S CB 1.065 64.403 63.200 0.230 0.000 1.293 74 S HN -0.178 nan 8.310 nan 0.000 0.396 75 P HA -0.026 nan 4.420 nan 0.000 0.228 75 P C 0.778 177.980 177.300 -0.164 0.000 1.151 75 P CA 0.869 63.856 63.100 -0.190 0.000 0.770 75 P CB 0.029 31.533 31.700 -0.326 0.000 0.786 76 H N -2.608 116.489 119.070 0.046 0.000 2.506 76 H HA 0.308 4.860 4.556 -0.007 0.000 0.289 76 H C 1.205 176.547 175.328 0.024 0.000 1.009 76 H CA 0.882 56.947 56.048 0.027 0.000 1.303 76 H CB 0.088 29.858 29.762 0.013 0.000 1.453 76 H HN 0.030 nan 8.280 nan 0.000 0.526 77 S N -0.097 115.692 115.700 0.148 0.000 2.666 77 S HA 0.165 4.630 4.470 -0.008 0.000 0.239 77 S C 2.025 176.686 174.600 0.101 0.000 1.031 77 S CA 0.269 58.515 58.200 0.076 0.000 1.015 77 S CB 0.936 64.150 63.200 0.024 0.000 0.981 77 S HN 0.488 nan 8.310 nan 0.000 0.547 78 G N 3.679 112.589 108.800 0.184 0.000 2.553 78 G HA2 -0.326 3.630 3.960 -0.008 0.000 0.218 78 G HA3 -0.326 3.630 3.960 -0.008 0.000 0.218 78 G C 1.170 176.199 174.900 0.215 0.000 1.195 78 G CA 1.711 47.007 45.100 0.326 0.000 0.779 78 G HN 0.645 nan 8.290 nan 0.000 0.577 79 D N 0.437 120.911 120.400 0.125 0.000 2.178 79 D HA -0.084 4.552 4.640 -0.008 0.000 0.201 79 D C 2.385 178.702 176.300 0.028 0.000 0.980 79 D CA 1.056 55.102 54.000 0.078 0.000 0.842 79 D CB -0.791 40.042 40.800 0.056 0.000 0.948 79 D HN 0.278 nan 8.370 nan 0.000 0.472 80 V N 0.668 120.563 119.914 -0.031 0.000 2.358 80 V HA -0.168 3.947 4.120 -0.008 0.000 0.246 80 V C 2.753 178.730 176.094 -0.195 0.000 1.047 80 V CA 1.110 63.323 62.300 -0.145 0.000 1.035 80 V CB -0.552 31.154 31.823 -0.194 0.000 0.658 80 V HN 0.213 nan 8.190 nan 0.000 0.452 81 L N -1.258 119.880 121.223 -0.142 0.000 2.046 81 L HA -0.221 4.114 4.340 -0.008 0.000 0.208 81 L C 2.479 179.231 176.870 -0.197 0.000 1.077 81 L CA 2.071 56.840 54.840 -0.117 0.000 0.747 81 L CB -0.673 41.411 42.059 0.041 0.000 0.896 81 L HN 0.429 nan 8.230 nan 0.000 0.432 82 Y N 1.215 121.147 120.300 -0.612 0.000 2.089 82 Y HA -0.270 4.275 4.550 -0.008 0.000 0.282 82 Y C 2.669 178.432 175.900 -0.229 0.000 1.139 82 Y CA 1.751 59.427 58.100 -0.705 0.000 1.123 82 Y CB -0.127 38.034 38.460 -0.499 0.000 0.980 82 Y HN 0.121 nan 8.280 nan 0.000 0.493 83 E N 0.316 120.451 120.200 -0.109 0.000 2.085 83 E HA -0.229 4.117 4.350 -0.008 0.000 0.194 83 E C 2.205 178.781 176.600 -0.039 0.000 0.994 83 E CA 1.333 57.694 56.400 -0.066 0.000 0.801 83 E CB -0.938 28.779 29.700 0.029 0.000 0.743 83 E HN 0.504 nan 8.360 nan 0.000 0.453 84 L N 1.122 122.292 121.223 -0.089 0.000 1.989 84 L HA -0.176 4.159 4.340 -0.008 0.000 0.211 84 L C 2.350 179.336 176.870 0.193 0.000 1.071 84 L CA 1.497 56.349 54.840 0.020 0.000 0.749 84 L CB -0.975 41.087 42.059 0.004 0.000 0.890 84 L HN 0.140 nan 8.230 nan 0.000 0.431 85 L N -0.301 121.020 121.223 0.163 0.000 2.012 85 L HA -0.240 4.096 4.340 -0.008 0.000 0.210 85 L C 2.548 179.332 176.870 -0.144 0.000 1.073 85 L CA 1.807 56.633 54.840 -0.023 0.000 0.748 85 L CB -0.996 40.950 42.059 -0.187 0.000 0.891 85 L HN 0.428 nan 8.230 nan 0.000 0.431 86 Q N -0.938 118.703 119.800 -0.265 0.000 2.135 86 Q HA -0.249 4.087 4.340 -0.008 0.000 0.204 86 Q C 2.257 178.190 176.000 -0.111 0.000 0.981 86 Q CA 2.048 57.698 55.803 -0.256 0.000 0.856 86 Q CB -0.690 27.836 28.738 -0.353 0.000 0.902 86 Q HN 0.657 nan 8.270 nan 0.000 0.425 87 H N 0.261 119.279 119.070 -0.086 0.000 2.326 87 H HA 0.044 4.596 4.556 -0.007 0.000 0.301 87 H C 2.113 177.448 175.328 0.012 0.000 1.081 87 H CA 1.194 57.234 56.048 -0.014 0.000 1.334 87 H CB -0.245 29.538 29.762 0.035 0.000 1.385 87 H HN 0.130 nan 8.280 nan 0.000 0.504 88 I N 0.176 120.848 120.570 0.169 0.000 2.315 88 I HA -0.298 3.867 4.170 -0.008 0.000 0.251 88 I C 1.730 177.848 176.117 0.002 0.000 1.125 88 I CA 1.148 62.519 61.300 0.118 0.000 1.392 88 I CB -0.249 37.834 38.000 0.138 0.000 1.065 88 I HN 0.205 nan 8.210 nan 0.000 0.424 89 L N 0.660 121.841 121.223 -0.070 0.000 2.034 89 L HA -0.134 4.202 4.340 -0.008 0.000 0.203 89 L C 3.111 179.933 176.870 -0.079 0.000 1.074 89 L CA 1.417 56.191 54.840 -0.111 0.000 0.748 89 L CB -1.078 40.887 42.059 -0.158 0.000 0.905 89 L HN 0.104 nan 8.230 nan 0.000 0.439 90 K N 0.018 120.362 120.400 -0.094 0.000 2.293 90 K HA -0.161 4.155 4.320 -0.008 0.000 0.204 90 K C 1.314 177.881 176.600 -0.054 0.000 1.045 90 K CA 1.217 57.447 56.287 -0.096 0.000 0.933 90 K CB -0.866 31.533 32.500 -0.167 0.000 0.736 90 K HN 0.323 nan 8.250 nan 0.000 0.463 91 Q N 0.000 119.788 119.800 -0.020 0.000 0.000 91 Q HA 0.000 4.335 4.340 -0.008 0.000 0.000 91 Q CA 0.000 55.810 55.803 0.012 0.000 0.000 91 Q CB 0.000 28.770 28.738 0.054 0.000 0.000 91 Q HN 0.000 nan 8.270 nan 0.000 0.000