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_B 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 0.000 174.679 174.600 0.131 0.000 0.000 15 S CA 0.000 58.261 58.200 0.102 0.000 0.000 15 S CB 0.000 63.266 63.200 0.109 0.000 0.000 16 I N 1.103 121.802 120.570 0.215 0.000 2.495 16 I HA 0.449 4.460 4.170 -0.264 0.000 0.277 16 I C -0.256 176.058 176.117 0.329 0.000 1.045 16 I CA -0.389 61.096 61.300 0.309 0.000 1.135 16 I CB 1.303 39.556 38.000 0.421 0.000 1.241 16 I HN 0.391 nan 8.210 nan 0.000 0.469 17 R N 5.392 126.053 120.500 0.267 0.000 2.393 17 R HA 0.639 4.821 4.340 -0.264 0.000 0.310 17 R C -0.548 175.801 176.300 0.081 0.000 0.968 17 R CA -0.943 55.253 56.100 0.161 0.000 0.867 17 R CB 2.352 32.709 30.300 0.095 0.000 1.124 17 R HN 0.460 nan 8.270 nan 0.000 0.450 18 L N 3.802 124.957 121.223 -0.114 0.000 2.472 18 L HA 0.262 4.444 4.340 -0.264 0.000 0.260 18 L C -1.876 174.691 176.870 -0.504 0.000 1.209 18 L CA -1.691 52.808 54.840 -0.568 0.000 0.817 18 L CB 0.169 42.022 42.059 -0.343 0.000 1.106 18 L HN 0.291 nan 8.230 nan 0.000 0.479 19 P HA 0.039 nan 4.420 nan 0.000 0.272 19 P C 0.013 177.113 177.300 -0.333 0.000 1.230 19 P CA -0.087 62.726 63.100 -0.478 0.000 0.788 19 P CB 0.712 32.075 31.700 -0.561 0.000 0.949 20 A N 2.478 125.154 122.820 -0.239 0.000 1.893 20 A HA -0.284 3.878 4.320 -0.264 0.000 0.222 20 A C 1.820 179.358 177.584 -0.076 0.000 1.309 20 A CA 2.429 54.382 52.037 -0.139 0.000 0.681 20 A CB -2.193 16.743 19.000 -0.106 0.000 0.842 20 A HN 0.852 nan 8.150 nan 0.000 0.468 21 H N -1.520 117.489 119.070 -0.101 0.000 2.543 21 H HA 0.369 4.767 4.556 -0.264 0.000 0.269 21 H C 1.056 176.308 175.328 -0.127 0.000 1.005 21 H CA 0.459 56.454 56.048 -0.089 0.000 1.146 21 H CB -0.238 29.477 29.762 -0.079 0.000 1.353 21 H HN 0.446 nan 8.280 nan 0.000 0.595 22 L N 0.921 122.139 121.223 -0.008 0.000 2.693 22 L HA 0.187 4.369 4.340 -0.264 0.000 0.235 22 L C 0.667 177.599 176.870 0.102 0.000 1.127 22 L CA -0.176 54.586 54.840 -0.130 0.000 0.914 22 L CB 0.272 42.067 42.059 -0.440 0.000 1.193 22 L HN 0.114 nan 8.230 nan 0.000 0.502 23 R N 2.757 123.300 120.500 0.072 0.000 4.154 23 R HA 0.306 4.487 4.340 -0.264 0.000 0.186 23 R C -0.595 175.799 176.300 0.156 0.000 1.750 23 R CA 0.191 56.348 56.100 0.095 0.000 1.431 23 R CB -0.675 29.646 30.300 0.034 0.000 1.383 23 R HN 0.315 nan 8.270 nan 0.000 0.788 24 L N -3.365 118.013 121.223 0.257 0.000 2.947 24 L HA 0.289 4.471 4.340 -0.264 0.000 0.267 24 L C -1.037 175.947 176.870 0.189 0.000 1.004 24 L CA -1.300 53.687 54.840 0.246 0.000 0.937 24 L CB 1.425 43.670 42.059 0.310 0.000 1.496 24 L HN 0.034 nan 8.230 nan 0.000 0.409 25 Q N 1.381 121.181 119.800 0.000 0.000 2.368 25 Q HA 0.006 4.188 4.340 -0.264 0.000 0.331 25 Q C -1.778 173.794 176.000 -0.712 0.000 1.086 25 Q CA -0.611 54.955 55.803 -0.395 0.000 1.031 25 Q CB 0.555 28.910 28.738 -0.638 0.000 1.125 25 Q HN 0.453 nan 8.270 nan 0.000 0.389 26 P HA -0.169 nan 4.420 nan 0.000 0.223 26 P C 0.753 177.531 177.300 -0.871 0.000 1.144 26 P CA 0.914 62.898 63.100 -1.860 0.000 0.783 26 P CB 0.205 30.934 31.700 -1.618 0.000 0.771 27 I N -2.006 118.142 120.570 -0.703 0.000 2.493 27 I HA -0.192 3.820 4.170 -0.264 0.000 0.254 27 I C 1.272 177.251 176.117 -0.231 0.000 1.160 27 I CA 1.633 62.644 61.300 -0.482 0.000 1.445 27 I CB -1.140 36.495 38.000 -0.608 0.000 1.086 27 I HN 0.068 nan 8.210 nan 0.000 0.433 28 Y N -1.525 118.738 120.300 -0.062 0.000 2.466 28 Y HA 0.074 4.466 4.550 -0.262 0.000 0.272 28 Y C 0.601 176.633 175.900 0.219 0.000 1.169 28 Y CA -1.432 56.708 58.100 0.067 0.000 1.285 28 Y CB -0.768 37.736 38.460 0.073 0.000 1.078 28 Y HN 0.002 nan 8.280 nan 0.000 0.523 29 W N 1.978 123.304 121.300 0.043 0.000 2.216 29 W HA 0.350 4.844 4.660 -0.275 0.000 0.326 29 W C 0.926 177.455 176.519 0.017 0.000 1.319 29 W CA -1.146 56.204 57.345 0.008 0.000 1.213 29 W CB 0.466 29.891 29.460 -0.059 0.000 1.171 29 W HN -0.073 nan 8.180 nan 0.000 0.557 30 S N 2.653 118.473 115.700 0.200 0.000 2.738 30 S HA 0.471 4.783 4.470 -0.264 0.000 0.284 30 S C 1.255 175.922 174.600 0.111 0.000 1.146 30 S CA -0.655 57.615 58.200 0.116 0.000 0.997 30 S CB 1.682 64.910 63.200 0.046 0.000 1.081 30 S HN 0.524 nan 8.310 nan 0.000 0.553 31 R N 0.283 120.837 120.500 0.089 0.000 2.094 31 R HA -0.139 4.043 4.340 -0.264 0.000 0.239 31 R C 1.440 177.790 176.300 0.083 0.000 1.137 31 R CA 2.308 58.466 56.100 0.096 0.000 0.943 31 R CB -0.821 29.523 30.300 0.074 0.000 0.850 31 R HN 0.732 nan 8.270 nan 0.000 0.433 32 D N 0.191 120.618 120.400 0.044 0.000 2.182 32 D HA -0.146 4.336 4.640 -0.264 0.000 0.201 32 D C 1.392 177.698 176.300 0.011 0.000 0.986 32 D CA 1.210 55.226 54.000 0.025 0.000 0.847 32 D CB -0.196 40.599 40.800 -0.009 0.000 0.942 32 D HN 0.227 nan 8.370 nan 0.000 0.467 33 D N -0.375 120.008 120.400 -0.029 0.000 2.117 33 D HA -0.078 4.404 4.640 -0.264 0.000 0.198 33 D C 2.293 178.532 176.300 -0.101 0.000 0.982 33 D CA 0.455 54.369 54.000 -0.144 0.000 0.828 33 D CB -0.290 40.345 40.800 -0.275 0.000 0.967 33 D HN 0.100 nan 8.370 nan 0.000 0.464 34 V N 1.862 121.824 119.914 0.081 0.000 2.287 34 V HA -0.253 3.709 4.120 -0.264 0.000 0.248 34 V C 2.622 178.884 176.094 0.280 0.000 1.053 34 V CA 1.943 64.401 62.300 0.264 0.000 1.027 34 V CB -0.916 31.098 31.823 0.318 0.000 0.646 34 V HN 0.178 nan 8.190 nan 0.000 0.447 35 A N -0.655 122.272 122.820 0.180 0.000 1.972 35 A HA -0.317 3.845 4.320 -0.264 0.000 0.219 35 A C 2.258 179.913 177.584 0.119 0.000 1.169 35 A CA 2.181 54.303 52.037 0.141 0.000 0.635 35 A CB -0.531 18.534 19.000 0.108 0.000 0.810 35 A HN 0.650 nan 8.150 nan 0.000 0.446 36 Q N -1.997 117.869 119.800 0.110 0.000 2.123 36 Q HA -0.194 3.987 4.340 -0.264 0.000 0.199 36 Q C 1.826 177.918 176.000 0.154 0.000 0.966 36 Q CA 1.613 57.476 55.803 0.101 0.000 0.845 36 Q CB -0.310 28.482 28.738 0.090 0.000 0.907 36 Q HN 0.776 nan 8.270 nan 0.000 0.439 37 W N 0.947 122.209 121.300 -0.063 0.000 2.358 37 W HA -0.166 4.345 4.660 -0.248 0.000 0.303 37 W C 1.371 178.014 176.519 0.207 0.000 1.208 37 W CA 1.526 58.886 57.345 0.024 0.000 1.274 37 W CB -0.374 29.038 29.460 -0.080 0.000 1.138 37 W HN 0.169 nan 8.180 nan 0.000 0.515 38 L N 0.656 121.876 121.223 -0.006 0.000 1.994 38 L HA -0.227 3.955 4.340 -0.264 0.000 0.208 38 L C 2.632 179.423 176.870 -0.132 0.000 1.071 38 L CA 2.032 56.726 54.840 -0.242 0.000 0.745 38 L CB -1.148 40.805 42.059 -0.177 0.000 0.892 38 L HN -0.086 nan 8.230 nan 0.000 0.431 39 K N -0.538 119.855 120.400 -0.012 0.000 2.147 39 K HA -0.260 3.902 4.320 -0.264 0.000 0.205 39 K C 2.100 178.709 176.600 0.015 0.000 1.049 39 K CA 1.682 57.971 56.287 0.003 0.000 0.936 39 K CB -0.249 32.275 32.500 0.040 0.000 0.722 39 K HN 0.352 nan 8.250 nan 0.000 0.446 40 W N 0.761 121.990 121.300 -0.118 0.000 2.453 40 W HA 0.004 4.522 4.660 -0.236 0.000 0.289 40 W C 1.814 178.250 176.519 -0.139 0.000 1.215 40 W CA 1.483 58.759 57.345 -0.115 0.000 1.297 40 W CB -0.344 29.066 29.460 -0.084 0.000 1.113 40 W HN 0.102 nan 8.180 nan 0.000 0.551 41 A N 0.855 123.477 122.820 -0.330 0.000 1.883 41 A HA -0.261 3.900 4.320 -0.264 0.000 0.217 41 A C 1.810 179.204 177.584 -0.317 0.000 1.186 41 A CA 2.100 53.861 52.037 -0.460 0.000 0.624 41 A CB -1.021 17.726 19.000 -0.422 0.000 0.822 41 A HN 0.487 nan 8.150 nan 0.000 0.444 42 E N -0.123 119.935 120.200 -0.236 0.000 2.086 42 E HA -0.224 3.967 4.350 -0.264 0.000 0.200 42 E C 1.871 178.354 176.600 -0.194 0.000 1.012 42 E CA 1.384 57.688 56.400 -0.158 0.000 0.812 42 E CB -0.264 29.369 29.700 -0.111 0.000 0.743 42 E HN 0.591 nan 8.360 nan 0.000 0.453 43 N N 0.502 119.043 118.700 -0.265 0.000 2.135 43 N HA -0.150 4.432 4.740 -0.264 0.000 0.186 43 N C 1.906 177.172 175.510 -0.405 0.000 1.027 43 N CA 0.907 53.796 53.050 -0.269 0.000 0.849 43 N CB -0.150 38.206 38.487 -0.218 0.000 1.002 43 N HN 0.083 nan 8.380 nan 0.000 0.425 44 E N 0.486 120.253 120.200 -0.721 0.000 2.085 44 E HA -0.075 4.116 4.350 -0.264 0.000 0.194 44 E C 0.781 176.802 176.600 -0.965 0.000 0.994 44 E CA 1.351 57.150 56.400 -1.001 0.000 0.801 44 E CB -0.207 28.427 29.700 -1.777 0.000 0.743 44 E HN 0.356 nan 8.360 nan 0.000 0.453 45 F N -0.292 119.426 119.950 -0.387 0.000 2.653 45 F HA 0.306 4.799 4.527 -0.057 0.000 0.304 45 F C 0.520 176.208 175.800 -0.187 0.000 1.092 45 F CA 0.095 57.939 58.000 -0.260 0.000 1.279 45 F CB 0.343 39.186 39.000 -0.261 0.000 1.044 45 F HN -0.251 nan 8.300 nan 0.000 0.564 46 S N 1.479 117.127 115.700 -0.087 0.000 3.631 46 S HA -0.193 4.119 4.470 -0.264 0.000 0.366 46 S C 0.136 174.718 174.600 -0.030 0.000 0.993 46 S CA 0.096 58.258 58.200 -0.063 0.000 1.167 46 S CB -1.977 61.191 63.200 -0.054 0.000 0.909 46 S HN 0.276 nan 8.310 nan 0.000 0.478 47 L N 0.633 121.840 121.223 -0.028 0.000 2.439 47 L HA 0.497 4.679 4.340 -0.264 0.000 0.259 47 L C 1.122 177.986 176.870 -0.010 0.000 1.129 47 L CA -1.076 53.755 54.840 -0.015 0.000 0.803 47 L CB 0.495 42.541 42.059 -0.022 0.000 1.161 47 L HN 0.383 nan 8.230 nan 0.000 0.462 48 R N 0.458 120.969 120.500 0.018 0.000 2.438 48 R HA 0.366 4.548 4.340 -0.264 0.000 0.287 48 R C -2.558 173.758 176.300 0.026 0.000 1.077 48 R CA -1.625 54.494 56.100 0.033 0.000 1.034 48 R CB -0.528 29.820 30.300 0.080 0.000 0.993 48 R HN 0.228 nan 8.270 nan 0.000 0.459 49 P HA -0.097 nan 4.420 nan 0.000 0.263 49 P C -0.686 176.632 177.300 0.030 0.000 1.168 49 P CA 0.574 63.682 63.100 0.012 0.000 0.759 49 P CB 0.382 32.089 31.700 0.012 0.000 0.782 50 I N 2.197 122.784 120.570 0.029 0.000 2.441 50 I HA 0.189 4.201 4.170 -0.264 0.000 0.295 50 I C 0.595 176.756 176.117 0.073 0.000 0.994 50 I CA -0.809 60.529 61.300 0.064 0.000 1.144 50 I CB 1.417 39.455 38.000 0.064 0.000 1.314 50 I HN 0.251 nan 8.210 nan 0.000 0.445 51 D N 4.341 124.796 120.400 0.091 0.000 2.358 51 D HA -0.052 4.430 4.640 -0.264 0.000 0.258 51 D C 0.556 176.929 176.300 0.121 0.000 1.223 51 D CA 0.405 54.454 54.000 0.082 0.000 0.886 51 D CB 1.058 41.894 40.800 0.061 0.000 1.120 51 D HN 0.427 nan 8.370 nan 0.000 0.482 52 S N 3.614 119.374 115.700 0.099 0.000 3.305 52 S HA -0.045 4.267 4.470 -0.264 0.000 0.248 52 S C 1.019 175.687 174.600 0.113 0.000 1.288 52 S CA -0.250 58.024 58.200 0.122 0.000 1.249 52 S CB -0.712 62.539 63.200 0.086 0.000 1.116 52 S HN 0.620 nan 8.310 nan 0.000 0.465 53 N N -0.244 118.519 118.700 0.106 0.000 2.118 53 N HA -0.032 4.549 4.740 -0.264 0.000 0.226 53 N C 0.964 176.492 175.510 0.030 0.000 1.305 53 N CA 0.634 53.719 53.050 0.059 0.000 0.890 53 N CB -0.331 38.175 38.487 0.031 0.000 1.118 53 N HN 0.399 nan 8.380 nan 0.000 0.511 54 T N -2.839 111.755 114.554 0.067 0.000 3.051 54 T HA 0.266 4.457 4.350 -0.264 0.000 0.255 54 T C 0.247 174.786 174.700 -0.268 0.000 1.085 54 T CA 0.317 62.362 62.100 -0.091 0.000 1.109 54 T CB -0.452 68.383 68.868 -0.054 0.000 0.921 54 T HN 0.028 nan 8.240 nan 0.000 0.488 55 F N 2.243 122.190 119.950 -0.004 0.000 2.942 55 F HA 0.407 4.778 4.527 -0.260 0.000 0.324 55 F C 0.367 176.188 175.800 0.036 0.000 1.265 55 F CA -1.236 56.774 58.000 0.017 0.000 1.255 55 F CB 0.339 39.391 39.000 0.087 0.000 1.048 55 F HN 0.026 nan 8.300 nan 0.000 0.512 56 E N 3.400 123.655 120.200 0.092 0.000 2.778 56 E HA 0.047 4.239 4.350 -0.264 0.000 0.318 56 E C 0.319 176.961 176.600 0.070 0.000 1.309 56 E CA 0.263 56.708 56.400 0.075 0.000 1.419 56 E CB -0.415 29.299 29.700 0.025 0.000 1.150 56 E HN 0.568 nan 8.360 nan 0.000 0.492 57 M N -0.887 118.786 119.600 0.122 0.000 2.813 57 M HA 0.428 4.750 4.480 -0.264 0.000 0.270 57 M C -0.876 175.510 176.300 0.143 0.000 1.267 57 M CA -1.239 54.124 55.300 0.106 0.000 0.822 57 M CB 1.683 34.332 32.600 0.081 0.000 1.671 57 M HN -0.121 nan 8.290 nan 0.000 0.468 58 N N 0.038 118.810 118.700 0.120 0.000 2.502 58 N HA 0.573 5.155 4.740 -0.264 0.000 0.280 58 N C 0.815 176.413 175.510 0.146 0.000 1.223 58 N CA -0.109 53.026 53.050 0.141 0.000 0.966 58 N CB 0.371 38.923 38.487 0.109 0.000 1.203 58 N HN 0.839 nan 8.380 nan 0.000 0.565 59 G N -0.049 108.855 108.800 0.174 0.000 2.476 59 G HA2 -0.320 3.482 3.960 -0.264 0.000 0.218 59 G HA3 -0.320 3.482 3.960 -0.264 0.000 0.218 59 G C 1.130 176.006 174.900 -0.040 0.000 1.164 59 G CA 0.853 45.992 45.100 0.065 0.000 0.768 59 G HN 0.635 nan 8.290 nan 0.000 0.560 60 K N 0.172 120.559 120.400 -0.021 0.000 2.097 60 K HA -0.077 4.084 4.320 -0.264 0.000 0.206 60 K C 2.153 178.749 176.600 -0.007 0.000 1.049 60 K CA 1.351 57.615 56.287 -0.038 0.000 0.933 60 K CB -0.089 32.401 32.500 -0.016 0.000 0.717 60 K HN 0.232 nan 8.250 nan 0.000 0.442 61 D N 0.895 121.310 120.400 0.025 0.000 2.117 61 D HA -0.137 4.345 4.640 -0.264 0.000 0.198 61 D C 1.916 178.247 176.300 0.052 0.000 0.982 61 D CA 0.715 54.734 54.000 0.033 0.000 0.828 61 D CB -0.153 40.670 40.800 0.038 0.000 0.967 61 D HN 0.008 nan 8.370 nan 0.000 0.464 62 L N 1.120 122.391 121.223 0.079 0.000 2.043 62 L HA -0.158 4.024 4.340 -0.264 0.000 0.212 62 L C 2.159 179.117 176.870 0.147 0.000 1.075 62 L CA 1.355 56.279 54.840 0.140 0.000 0.752 62 L CB -0.479 41.668 42.059 0.147 0.000 0.891 62 L HN 0.020 nan 8.230 nan 0.000 0.432 63 L N -1.317 119.929 121.223 0.039 0.000 2.551 63 L HA -0.127 4.055 4.340 -0.264 0.000 0.228 63 L C 1.886 178.798 176.870 0.070 0.000 1.153 63 L CA 0.326 55.177 54.840 0.018 0.000 0.851 63 L CB -0.351 41.655 42.059 -0.089 0.000 0.959 63 L HN 0.323 nan 8.230 nan 0.000 0.451 64 L N -0.692 120.582 121.223 0.084 0.000 2.529 64 L HA 0.113 4.295 4.340 -0.264 0.000 0.223 64 L C 0.785 177.737 176.870 0.136 0.000 1.113 64 L CA -0.128 54.762 54.840 0.084 0.000 0.861 64 L CB 0.083 42.171 42.059 0.047 0.000 1.012 64 L HN 0.153 nan 8.230 nan 0.000 0.461 65 L N 0.942 122.285 121.223 0.200 0.000 2.410 65 L HA 0.127 4.309 4.340 -0.264 0.000 0.273 65 L C 0.903 178.039 176.870 0.443 0.000 1.152 65 L CA -0.206 54.789 54.840 0.258 0.000 0.855 65 L CB 0.647 42.810 42.059 0.174 0.000 1.129 65 L HN 0.187 nan 8.230 nan 0.000 0.463 66 T N -1.008 113.732 114.554 0.309 0.000 2.788 66 T HA 0.124 4.316 4.350 -0.264 0.000 0.280 66 T C 0.952 175.754 174.700 0.170 0.000 0.984 66 T CA -0.766 61.470 62.100 0.227 0.000 0.972 66 T CB 1.501 70.420 68.868 0.085 0.000 1.039 66 T HN 0.642 nan 8.240 nan 0.000 0.530 67 K N 0.295 120.437 120.400 -0.431 0.000 2.097 67 K HA -0.149 4.013 4.320 -0.264 0.000 0.206 67 K C 2.027 178.587 176.600 -0.067 0.000 1.049 67 K CA 1.422 57.314 56.287 -0.657 0.000 0.933 67 K CB -0.112 31.784 32.500 -1.007 0.000 0.717 67 K HN 0.712 nan 8.250 nan 0.000 0.442 68 E N 1.223 121.399 120.200 -0.040 0.000 2.110 68 E HA -0.212 3.980 4.350 -0.264 0.000 0.193 68 E C 1.518 178.200 176.600 0.136 0.000 0.988 68 E CA 1.161 57.581 56.400 0.034 0.000 0.804 68 E CB -0.527 29.175 29.700 0.003 0.000 0.745 68 E HN 0.419 nan 8.360 nan 0.000 0.458 69 D N 0.198 120.700 120.400 0.170 0.000 2.144 69 D HA -0.087 4.395 4.640 -0.264 0.000 0.199 69 D C 1.849 178.242 176.300 0.155 0.000 0.984 69 D CA 0.681 54.785 54.000 0.174 0.000 0.834 69 D CB -0.348 40.517 40.800 0.108 0.000 0.955 69 D HN 0.148 nan 8.370 nan 0.000 0.465 70 F N 1.352 121.399 119.950 0.162 0.000 2.113 70 F HA -0.028 4.350 4.527 -0.248 0.000 0.297 70 F C 2.589 178.518 175.800 0.214 0.000 1.103 70 F CA 0.940 59.093 58.000 0.256 0.000 1.248 70 F CB -0.126 39.081 39.000 0.345 0.000 0.999 70 F HN -0.200 nan 8.300 nan 0.000 0.475 71 R N -0.967 119.737 120.500 0.341 0.000 2.105 71 R HA -0.242 3.940 4.340 -0.264 0.000 0.239 71 R C 2.234 178.675 176.300 0.235 0.000 1.135 71 R CA 1.759 57.999 56.100 0.234 0.000 0.967 71 R CB -0.943 29.440 30.300 0.139 0.000 0.861 71 R HN 0.423 nan 8.270 nan 0.000 0.442 72 Y N 1.114 121.444 120.300 0.050 0.000 2.128 72 Y HA -0.321 4.068 4.550 -0.268 0.000 0.284 72 Y C 2.291 178.177 175.900 -0.024 0.000 1.154 72 Y CA 1.232 59.330 58.100 -0.003 0.000 1.149 72 Y CB 0.124 38.564 38.460 -0.034 0.000 0.976 72 Y HN -0.039 nan 8.280 nan 0.000 0.505 73 R N 0.121 120.655 120.500 0.055 0.000 2.073 73 R HA -0.053 4.129 4.340 -0.264 0.000 0.229 73 R C 0.552 176.915 176.300 0.105 0.000 1.120 73 R CA 1.194 57.237 56.100 -0.096 0.000 0.967 73 R CB -0.045 30.023 30.300 -0.387 0.000 0.862 73 R HN -0.004 nan 8.270 nan 0.000 0.436 74 S N -0.365 115.462 115.700 0.213 0.000 2.524 74 S HA 0.344 4.655 4.470 -0.264 0.000 0.227 74 S C -2.373 172.343 174.600 0.194 0.000 1.304 74 S CA -1.673 56.653 58.200 0.211 0.000 1.185 74 S CB 1.146 64.511 63.200 0.275 0.000 1.104 74 S HN -0.146 nan 8.310 nan 0.000 0.475 75 P HA -0.085 nan 4.420 nan 0.000 0.219 75 P C 0.721 178.151 177.300 0.216 0.000 1.146 75 P CA 1.301 64.475 63.100 0.123 0.000 0.808 75 P CB 0.051 31.772 31.700 0.035 0.000 0.779 76 H N -2.445 116.669 119.070 0.074 0.000 2.388 76 H HA 0.177 4.578 4.556 -0.260 0.000 0.304 76 H C 1.337 176.693 175.328 0.046 0.000 1.049 76 H CA 0.841 56.919 56.048 0.050 0.000 1.371 76 H CB 0.476 30.261 29.762 0.038 0.000 1.436 76 H HN 0.051 nan 8.280 nan 0.000 0.544 77 S N -0.404 115.414 115.700 0.198 0.000 2.512 77 S HA 0.058 4.370 4.470 -0.264 0.000 0.216 77 S C 2.123 176.808 174.600 0.141 0.000 1.006 77 S CA 0.337 58.602 58.200 0.109 0.000 0.915 77 S CB 0.706 63.948 63.200 0.070 0.000 0.824 77 S HN 0.520 nan 8.310 nan 0.000 0.497 78 G N 3.874 112.815 108.800 0.236 0.000 2.681 78 G HA2 -0.396 3.406 3.960 -0.264 0.000 0.220 78 G HA3 -0.396 3.406 3.960 -0.264 0.000 0.220 78 G C 1.129 176.203 174.900 0.291 0.000 1.210 78 G CA 1.894 47.217 45.100 0.371 0.000 0.783 78 G HN 0.674 nan 8.290 nan 0.000 0.609 79 D N 0.290 120.786 120.400 0.160 0.000 2.263 79 D HA -0.053 4.429 4.640 -0.264 0.000 0.208 79 D C 2.355 178.677 176.300 0.037 0.000 0.971 79 D CA 0.997 55.047 54.000 0.084 0.000 0.867 79 D CB -0.671 40.151 40.800 0.037 0.000 0.929 79 D HN 0.298 nan 8.370 nan 0.000 0.492 80 V N 0.768 120.675 119.914 -0.012 0.000 2.270 80 V HA -0.191 3.771 4.120 -0.264 0.000 0.245 80 V C 2.762 178.758 176.094 -0.163 0.000 1.043 80 V CA 1.211 63.431 62.300 -0.133 0.000 1.014 80 V CB -0.566 31.142 31.823 -0.192 0.000 0.645 80 V HN 0.214 nan 8.190 nan 0.000 0.447 81 L N -1.074 120.094 121.223 -0.091 0.000 2.012 81 L HA -0.251 3.931 4.340 -0.264 0.000 0.210 81 L C 2.526 179.340 176.870 -0.093 0.000 1.073 81 L CA 2.328 57.134 54.840 -0.058 0.000 0.748 81 L CB -0.828 41.299 42.059 0.115 0.000 0.891 81 L HN 0.422 nan 8.230 nan 0.000 0.431 82 Y N 1.092 121.044 120.300 -0.580 0.000 2.165 82 Y HA -0.268 4.111 4.550 -0.285 0.000 0.286 82 Y C 2.587 178.302 175.900 -0.308 0.000 1.155 82 Y CA 1.703 59.282 58.100 -0.868 0.000 1.164 82 Y CB 0.006 38.011 38.460 -0.758 0.000 0.978 82 Y HN 0.161 nan 8.280 nan 0.000 0.513 83 E N -0.095 120.043 120.200 -0.104 0.000 2.208 83 E HA -0.132 4.060 4.350 -0.264 0.000 0.193 83 E C 2.128 178.682 176.600 -0.078 0.000 0.988 83 E CA 0.830 57.177 56.400 -0.089 0.000 0.828 83 E CB -0.475 29.210 29.700 -0.025 0.000 0.763 83 E HN 0.491 nan 8.360 nan 0.000 0.478 84 L N 0.979 122.173 121.223 -0.050 0.000 2.027 84 L HA -0.115 4.067 4.340 -0.264 0.000 0.206 84 L C 2.190 179.214 176.870 0.257 0.000 1.074 84 L CA 1.284 56.195 54.840 0.118 0.000 0.745 84 L CB -0.816 41.335 42.059 0.154 0.000 0.898 84 L HN 0.087 nan 8.230 nan 0.000 0.433 85 L N -0.268 121.068 121.223 0.188 0.000 2.012 85 L HA -0.215 3.967 4.340 -0.264 0.000 0.210 85 L C 2.526 179.304 176.870 -0.152 0.000 1.073 85 L CA 1.792 56.625 54.840 -0.012 0.000 0.748 85 L CB -1.004 40.959 42.059 -0.159 0.000 0.891 85 L HN 0.410 nan 8.230 nan 0.000 0.431 86 Q N -1.240 118.410 119.800 -0.249 0.000 2.084 86 Q HA -0.261 3.921 4.340 -0.264 0.000 0.202 86 Q C 2.246 178.203 176.000 -0.071 0.000 0.978 86 Q CA 1.974 57.647 55.803 -0.217 0.000 0.844 86 Q CB -0.791 27.790 28.738 -0.262 0.000 0.898 86 Q HN 0.721 nan 8.270 nan 0.000 0.426 87 H N 0.699 119.726 119.070 -0.073 0.000 2.293 87 H HA -0.027 4.386 4.556 -0.238 0.000 0.300 87 H C 1.994 177.330 175.328 0.014 0.000 1.082 87 H CA 1.746 57.791 56.048 -0.006 0.000 1.308 87 H CB -0.216 29.572 29.762 0.043 0.000 1.375 87 H HN 0.137 nan 8.280 nan 0.000 0.495 88 I N -0.448 120.165 120.570 0.072 0.000 2.286 88 I HA -0.228 3.784 4.170 -0.264 0.000 0.248 88 I C 2.067 178.108 176.117 -0.126 0.000 1.115 88 I CA 0.585 61.892 61.300 0.012 0.000 1.392 88 I CB -0.178 37.886 38.000 0.106 0.000 1.065 88 I HN 0.276 nan 8.210 nan 0.000 0.418 89 L N 1.475 122.601 121.223 -0.161 0.000 1.994 89 L HA -0.229 3.952 4.340 -0.264 0.000 0.208 89 L C 2.886 179.658 176.870 -0.163 0.000 1.071 89 L CA 2.552 57.274 54.840 -0.197 0.000 0.745 89 L CB -1.217 40.719 42.059 -0.206 0.000 0.892 89 L HN 0.199 nan 8.230 nan 0.000 0.431 90 K N -0.561 119.745 120.400 -0.156 0.000 2.211 90 K HA -0.148 4.014 4.320 -0.264 0.000 0.204 90 K C 1.294 177.808 176.600 -0.144 0.000 1.047 90 K CA 1.280 57.485 56.287 -0.138 0.000 0.935 90 K CB -0.998 31.425 32.500 -0.129 0.000 0.728 90 K HN 0.600 nan 8.250 nan 0.000 0.452 91 Q N 0.000 119.693 119.800 -0.179 0.000 0.000 91 Q HA 0.000 4.182 4.340 -0.264 0.000 0.000 91 Q CA 0.000 55.721 55.803 -0.138 0.000 0.000 91 Q CB 0.000 28.667 28.738 -0.118 0.000 0.000 91 Q HN 0.000 nan 8.270 nan 0.000 0.000