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 1jri_1_B DATA FIRST_RESID 12 DATA SEQUENCE QRPLDALGNS LNSPVIIKLK GDREFRGVLK SFDLHMNLVL NDAEELEDGE DATA SEQUENCE VTRRLGTVLI RGDNIVYISR GKLA 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.000 12 Q C 0.000 175.997 176.000 -0.005 0.000 0.000 12 Q CA 0.000 55.803 55.803 -0.001 0.000 0.000 12 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 13 R N 1.595 122.093 120.500 -0.003 0.000 2.490 13 R HA 0.293 4.633 4.340 0.000 0.000 0.280 13 R C -1.594 174.696 176.300 -0.017 0.000 1.077 13 R CA -1.367 54.728 56.100 -0.008 0.000 1.065 13 R CB 0.306 30.604 30.300 -0.004 0.000 1.003 13 R HN 0.108 nan 8.270 nan 0.000 0.470 14 P HA -0.292 nan 4.420 nan 0.000 0.224 14 P C 0.914 178.172 177.300 -0.070 0.000 1.153 14 P CA 1.538 64.613 63.100 -0.042 0.000 0.947 14 P CB 0.090 31.769 31.700 -0.035 0.000 0.790 15 L N -0.811 120.371 121.223 -0.067 0.000 2.042 15 L HA -0.177 4.163 4.340 0.000 0.000 0.210 15 L C 1.867 178.679 176.870 -0.096 0.000 1.076 15 L CA 1.849 56.620 54.840 -0.115 0.000 0.749 15 L CB -1.549 40.488 42.059 -0.036 0.000 0.893 15 L HN -0.019 nan 8.230 nan 0.000 0.432 16 D N -0.406 119.985 120.400 -0.015 0.000 2.357 16 D HA -0.168 4.472 4.640 0.000 0.000 0.216 16 D C 2.048 178.345 176.300 -0.004 0.000 0.973 16 D CA 1.193 55.207 54.000 0.023 0.000 0.912 16 D CB 0.132 40.946 40.800 0.023 0.000 0.900 16 D HN 0.418 nan 8.370 nan 0.000 0.501 17 A N 0.127 122.912 122.820 -0.059 0.000 1.903 17 A HA -0.003 4.317 4.320 0.000 0.000 0.213 17 A C 2.335 179.857 177.584 -0.102 0.000 1.185 17 A CA 0.199 52.199 52.037 -0.062 0.000 0.628 17 A CB -0.496 18.463 19.000 -0.068 0.000 0.830 17 A HN 0.175 nan 8.150 nan 0.000 0.446 18 L N -0.255 120.814 121.223 -0.257 0.000 2.081 18 L HA -0.216 4.125 4.340 0.000 0.000 0.212 18 L C 2.788 179.586 176.870 -0.120 0.000 1.080 18 L CA 1.232 55.808 54.840 -0.441 0.000 0.754 18 L CB -0.834 40.444 42.059 -1.301 0.000 0.893 18 L HN 0.514 nan 8.230 nan 0.000 0.433 19 G N 0.041 108.911 108.800 0.116 0.000 2.469 19 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 19 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 19 G C 1.220 176.218 174.900 0.163 0.000 1.150 19 G CA 0.762 46.069 45.100 0.345 0.000 0.763 19 G HN 0.426 nan 8.290 nan 0.000 0.561 20 N N 0.689 119.436 118.700 0.079 0.000 2.626 20 N HA -0.002 4.738 4.740 0.000 0.000 0.193 20 N C 1.091 176.627 175.510 0.044 0.000 1.213 20 N CA 0.614 53.694 53.050 0.050 0.000 0.914 20 N CB 0.339 38.841 38.487 0.024 0.000 0.994 20 N HN 0.211 nan 8.380 nan 0.000 0.447 21 S N -0.104 115.631 115.700 0.059 0.000 2.666 21 S HA 0.256 4.726 4.470 0.000 0.000 0.239 21 S C 0.621 175.274 174.600 0.087 0.000 1.031 21 S CA -0.456 57.775 58.200 0.052 0.000 1.015 21 S CB 1.048 64.259 63.200 0.019 0.000 0.981 21 S HN 0.177 nan 8.310 nan 0.000 0.547 22 L N 2.927 124.230 121.223 0.135 0.000 2.593 22 L HA 0.006 4.346 4.340 0.000 0.000 0.287 22 L C 0.565 177.483 176.870 0.081 0.000 1.243 22 L CA 0.198 55.122 54.840 0.139 0.000 0.890 22 L CB -0.006 42.130 42.059 0.129 0.000 1.134 22 L HN 0.340 nan 8.230 nan 0.000 0.502 23 N N 0.257 119.000 118.700 0.071 0.000 2.828 23 N HA -0.173 4.567 4.740 0.000 0.000 0.248 23 N C -0.291 175.246 175.510 0.045 0.000 1.044 23 N CA 1.104 54.183 53.050 0.049 0.000 0.851 23 N CB -0.791 37.718 38.487 0.037 0.000 1.136 23 N HN 0.552 nan 8.380 nan 0.000 0.572 24 S N 0.609 116.339 115.700 0.052 0.000 2.638 24 S HA 0.533 5.003 4.470 0.000 0.000 0.298 24 S C -2.320 172.306 174.600 0.044 0.000 1.111 24 S CA -0.959 57.267 58.200 0.042 0.000 1.027 24 S CB 2.499 65.722 63.200 0.038 0.000 1.064 24 S HN -0.011 nan 8.310 nan 0.000 0.525 25 P HA 0.225 nan 4.420 nan 0.000 0.276 25 P C -0.754 176.573 177.300 0.045 0.000 1.253 25 P CA -0.185 62.940 63.100 0.041 0.000 0.766 25 P CB 0.446 32.166 31.700 0.034 0.000 0.845 26 V N 1.938 121.884 119.914 0.054 0.000 3.126 26 V HA 0.641 4.761 4.120 0.000 0.000 0.314 26 V C -0.248 175.889 176.094 0.072 0.000 1.138 26 V CA -1.295 61.040 62.300 0.058 0.000 1.034 26 V CB 2.237 34.090 31.823 0.051 0.000 1.075 26 V HN 0.268 nan 8.190 nan 0.000 0.442 27 I N 2.779 123.400 120.570 0.085 0.000 2.418 27 I HA 0.481 4.651 4.170 0.000 0.000 0.287 27 I C -1.037 175.140 176.117 0.100 0.000 1.008 27 I CA -0.524 60.837 61.300 0.101 0.000 1.104 27 I CB 1.802 39.873 38.000 0.119 0.000 1.264 27 I HN 0.419 nan 8.210 nan 0.000 0.438 28 I N 6.293 126.915 120.570 0.086 0.000 2.354 28 I HA 0.409 4.579 4.170 0.000 0.000 0.292 28 I C 0.015 176.100 176.117 -0.053 0.000 0.989 28 I CA -0.835 60.477 61.300 0.021 0.000 1.188 28 I CB 1.250 39.267 38.000 0.029 0.000 1.342 28 I HN 0.401 nan 8.210 nan 0.000 0.457 29 K N 6.922 127.142 120.400 -0.299 0.000 2.265 29 K HA 0.603 4.923 4.320 0.000 0.000 0.267 29 K C -0.725 175.709 176.600 -0.276 0.000 0.994 29 K CA -0.559 55.470 56.287 -0.431 0.000 0.860 29 K CB 1.550 33.345 32.500 -1.176 0.000 1.099 29 K HN 0.527 nan 8.250 nan 0.000 0.448 30 L N 2.452 123.607 121.223 -0.114 0.000 2.358 30 L HA 0.453 4.793 4.340 0.000 0.000 0.268 30 L C 0.722 177.559 176.870 -0.055 0.000 1.032 30 L CA -1.039 53.761 54.840 -0.066 0.000 0.805 30 L CB 0.938 42.999 42.059 0.003 0.000 1.253 30 L HN 0.337 nan 8.230 nan 0.000 0.452 31 K N 0.552 120.930 120.400 -0.037 0.000 2.436 31 K HA 0.239 4.559 4.320 0.000 0.000 0.275 31 K C 0.806 177.402 176.600 -0.006 0.000 0.999 31 K CA 0.816 57.091 56.287 -0.020 0.000 0.980 31 K CB 0.298 32.791 32.500 -0.013 0.000 0.919 31 K HN 0.900 nan 8.250 nan 0.000 0.484 32 G N 2.194 110.993 108.800 -0.002 0.000 2.157 32 G HA2 -0.248 3.712 3.960 0.000 0.000 0.239 32 G HA3 -0.248 3.712 3.960 0.000 0.000 0.239 32 G C -0.134 174.769 174.900 0.005 0.000 0.982 32 G CA 0.041 45.144 45.100 0.005 0.000 0.650 32 G HN 0.888 nan 8.290 nan 0.000 0.527 33 D N -1.425 118.972 120.400 -0.004 0.000 2.945 33 D HA -0.174 4.466 4.640 0.000 0.000 0.225 33 D C 0.633 176.931 176.300 -0.003 0.000 1.158 33 D CA 1.739 55.735 54.000 -0.006 0.000 0.805 33 D CB -0.659 40.142 40.800 0.003 0.000 1.098 33 D HN 0.930 nan 8.370 nan 0.000 0.426 34 R N 0.942 121.450 120.500 0.014 0.000 2.404 34 R HA 0.405 4.745 4.340 0.000 0.000 0.291 34 R C -0.094 176.243 176.300 0.063 0.000 1.025 34 R CA -0.244 55.882 56.100 0.042 0.000 0.991 34 R CB 1.249 31.615 30.300 0.110 0.000 1.053 34 R HN 0.116 nan 8.270 nan 0.000 0.479 35 E N 3.136 123.345 120.200 0.015 0.000 2.288 35 E HA 0.363 4.713 4.350 0.000 0.000 0.268 35 E C -1.623 174.948 176.600 -0.048 0.000 0.885 35 E CA -0.662 55.760 56.400 0.037 0.000 0.767 35 E CB 1.113 30.800 29.700 -0.022 0.000 1.220 35 E HN 0.357 nan 8.360 nan 0.000 0.427 36 F N 1.268 121.194 119.950 -0.040 0.000 2.593 36 F HA 0.599 5.126 4.527 0.000 0.000 0.320 36 F C -0.159 175.636 175.800 -0.008 0.000 1.060 36 F CA -0.663 57.324 58.000 -0.021 0.000 0.940 36 F CB 2.190 41.178 39.000 -0.020 0.000 1.268 36 F HN 0.320 nan 8.300 nan 0.000 0.475 37 R N 0.757 121.349 120.500 0.153 0.000 2.604 37 R HA 0.774 5.114 4.340 0.000 0.000 0.281 37 R C -0.773 175.590 176.300 0.106 0.000 1.020 37 R CA -1.101 55.059 56.100 0.100 0.000 0.899 37 R CB 2.338 32.661 30.300 0.040 0.000 1.205 37 R HN 0.912 nan 8.270 nan 0.000 0.450 38 G N 0.543 109.398 108.800 0.092 0.000 2.342 38 G HA2 0.310 4.270 3.960 0.000 0.000 0.297 38 G HA3 0.310 4.270 3.960 0.000 0.000 0.297 38 G C -1.729 173.211 174.900 0.066 0.000 1.313 38 G CA -0.658 44.490 45.100 0.080 0.000 0.830 38 G HN 0.263 nan 8.290 nan 0.000 0.506 39 V N 1.014 120.962 119.914 0.058 0.000 2.406 39 V HA 0.419 4.539 4.120 0.000 0.000 0.272 39 V C 0.374 176.505 176.094 0.060 0.000 1.043 39 V CA -0.583 61.749 62.300 0.053 0.000 0.915 39 V CB 1.065 32.914 31.823 0.043 0.000 0.988 39 V HN 0.718 nan 8.190 nan 0.000 0.466 40 L N 6.948 128.213 121.223 0.070 0.000 2.462 40 L HA 0.282 4.622 4.340 0.000 0.000 0.272 40 L C 1.025 177.949 176.870 0.089 0.000 1.166 40 L CA 0.856 55.751 54.840 0.091 0.000 0.880 40 L CB 0.339 42.465 42.059 0.112 0.000 1.142 40 L HN 0.509 nan 8.230 nan 0.000 0.473 41 K N 2.492 122.939 120.400 0.078 0.000 2.425 41 K HA 0.308 4.628 4.320 0.000 0.000 0.201 41 K C -0.181 176.432 176.600 0.020 0.000 1.128 41 K CA 0.653 56.968 56.287 0.046 0.000 1.000 41 K CB 0.325 32.840 32.500 0.026 0.000 0.961 41 K HN 0.772 nan 8.250 nan 0.000 0.555 42 S N -0.145 115.582 115.700 0.045 0.000 2.611 42 S HA 0.672 5.142 4.470 0.000 0.000 0.270 42 S C -1.079 173.552 174.600 0.052 0.000 1.131 42 S CA -1.147 57.011 58.200 -0.069 0.000 0.826 42 S CB 0.931 64.071 63.200 -0.101 0.000 1.095 42 S HN 0.137 nan 8.310 nan 0.000 0.461 43 F N -0.860 119.090 119.950 0.001 0.000 2.773 43 F HA 0.877 5.404 4.527 0.000 0.000 0.314 43 F C -1.415 174.385 175.800 0.001 0.000 1.160 43 F CA -0.844 57.157 58.000 0.001 0.000 0.920 43 F CB 0.333 39.333 39.000 -0.000 0.000 1.323 43 F HN 0.802 nan 8.300 nan 0.000 0.457 44 D N 0.096 120.644 120.400 0.246 0.000 2.687 44 D HA 0.417 5.057 4.640 0.000 0.000 0.264 44 D C 0.587 176.982 176.300 0.158 0.000 1.091 44 D CA -0.833 53.245 54.000 0.129 0.000 1.123 44 D CB 0.773 41.631 40.800 0.097 0.000 1.407 44 D HN 0.596 nan 8.370 nan 0.000 0.591 45 L N -0.912 120.296 121.223 -0.025 0.000 2.079 45 L HA -0.144 4.196 4.340 0.000 0.000 0.210 45 L C 1.564 178.330 176.870 -0.174 0.000 1.081 45 L CA 1.368 56.129 54.840 -0.132 0.000 0.752 45 L CB -0.912 40.977 42.059 -0.283 0.000 0.896 45 L HN 0.460 nan 8.230 nan 0.000 0.433 46 H N -0.980 118.125 119.070 0.058 0.000 2.556 46 H HA 0.100 4.656 4.556 0.000 0.000 0.268 46 H C 0.966 176.315 175.328 0.036 0.000 0.996 46 H CA 0.015 56.084 56.048 0.036 0.000 1.157 46 H CB 0.032 29.808 29.762 0.023 0.000 1.355 46 H HN 0.141 nan 8.280 nan 0.000 0.597 47 M N 0.016 119.694 119.600 0.129 0.000 2.818 47 M HA -0.261 4.219 4.480 0.000 0.000 0.204 47 M C -0.781 175.577 176.300 0.096 0.000 0.552 47 M CA 0.317 55.674 55.300 0.095 0.000 0.687 47 M CB -1.578 31.041 32.600 0.032 0.000 2.512 47 M HN 0.430 nan 8.290 nan 0.000 0.563 48 N N 1.030 119.806 118.700 0.126 0.000 2.503 48 N HA 0.698 5.438 4.740 0.000 0.000 0.267 48 N C -0.539 175.030 175.510 0.099 0.000 1.214 48 N CA -0.312 52.785 53.050 0.078 0.000 0.959 48 N CB 0.735 39.267 38.487 0.075 0.000 1.142 48 N HN 0.305 nan 8.380 nan 0.000 0.455 49 L N -2.303 118.954 121.223 0.057 0.000 2.671 49 L HA 0.685 5.025 4.340 0.000 0.000 0.259 49 L C -1.437 175.454 176.870 0.035 0.000 1.021 49 L CA -1.098 53.793 54.840 0.085 0.000 0.871 49 L CB 1.019 43.150 42.059 0.119 0.000 1.472 49 L HN 0.155 nan 8.230 nan 0.000 0.410 50 V N 2.122 122.065 119.914 0.048 0.000 2.417 50 V HA 0.607 4.727 4.120 0.000 0.000 0.291 50 V C -0.271 175.846 176.094 0.039 0.000 1.024 50 V CA -0.342 61.974 62.300 0.026 0.000 0.861 50 V CB 1.538 33.372 31.823 0.018 0.000 0.985 50 V HN 0.631 nan 8.190 nan 0.000 0.436 51 L N 4.424 125.666 121.223 0.032 0.000 2.346 51 L HA 0.608 4.948 4.340 0.000 0.000 0.276 51 L C -0.459 176.442 176.870 0.051 0.000 1.006 51 L CA -0.644 54.227 54.840 0.051 0.000 0.817 51 L CB 2.155 44.253 42.059 0.065 0.000 1.272 51 L HN 0.549 nan 8.230 nan 0.000 0.421 52 N N 1.358 120.088 118.700 0.050 0.000 2.466 52 N HA 0.217 4.957 4.740 0.000 0.000 0.294 52 N C -0.523 175.016 175.510 0.048 0.000 1.129 52 N CA -0.362 52.714 53.050 0.043 0.000 0.931 52 N CB 1.027 39.534 38.487 0.034 0.000 1.193 52 N HN 0.478 nan 8.380 nan 0.000 0.500 53 D N -0.943 119.482 120.400 0.043 0.000 2.701 53 D HA -0.191 4.449 4.640 0.000 0.000 0.235 53 D C -0.408 175.923 176.300 0.052 0.000 1.155 53 D CA 0.650 54.674 54.000 0.040 0.000 0.649 53 D CB -0.858 39.961 40.800 0.031 0.000 1.050 53 D HN 0.580 nan 8.370 nan 0.000 0.425 54 A N 0.927 123.792 122.820 0.075 0.000 2.287 54 A HA 0.569 4.889 4.320 0.000 0.000 0.273 54 A C 0.678 178.307 177.584 0.075 0.000 1.091 54 A CA -0.028 52.077 52.037 0.113 0.000 0.817 54 A CB 0.869 19.986 19.000 0.196 0.000 1.069 54 A HN 0.312 nan 8.150 nan 0.000 0.492 55 E N 0.393 120.616 120.200 0.039 0.000 2.381 55 E HA 0.346 4.696 4.350 0.000 0.000 0.286 55 E C -1.402 175.027 176.600 -0.285 0.000 0.960 55 E CA -0.669 55.685 56.400 -0.077 0.000 0.793 55 E CB 0.827 30.495 29.700 -0.054 0.000 1.225 55 E HN 0.608 nan 8.360 nan 0.000 0.420 56 E N 1.577 121.512 120.200 -0.441 0.000 2.373 56 E HA 0.396 4.746 4.350 0.000 0.000 0.263 56 E C -0.897 175.475 176.600 -0.379 0.000 1.073 56 E CA -0.437 55.528 56.400 -0.724 0.000 0.894 56 E CB 0.941 30.278 29.700 -0.604 0.000 1.008 56 E HN 0.277 nan 8.360 nan 0.000 0.420 57 L N 1.951 122.970 121.223 -0.341 0.000 2.393 57 L HA 0.368 4.708 4.340 0.000 0.000 0.260 57 L C -0.967 175.827 176.870 -0.127 0.000 1.002 57 L CA -0.309 54.425 54.840 -0.176 0.000 0.818 57 L CB 2.229 44.215 42.059 -0.121 0.000 1.369 57 L HN 0.475 nan 8.230 nan 0.000 0.412 58 E N 1.396 121.547 120.200 -0.082 0.000 2.260 58 E HA 0.341 4.691 4.350 0.000 0.000 0.266 58 E C -1.230 175.349 176.600 -0.034 0.000 0.887 58 E CA -0.552 55.816 56.400 -0.053 0.000 0.777 58 E CB 1.491 31.162 29.700 -0.048 0.000 1.205 58 E HN 0.535 nan 8.360 nan 0.000 0.414 59 D N 2.058 122.446 120.400 -0.022 0.000 2.911 59 D HA -0.204 4.436 4.640 0.000 0.000 0.227 59 D C 0.813 177.106 176.300 -0.011 0.000 1.164 59 D CA 2.009 56.002 54.000 -0.011 0.000 0.782 59 D CB -1.052 39.742 40.800 -0.011 0.000 1.094 59 D HN 1.008 nan 8.370 nan 0.000 0.425 60 G N -0.636 108.155 108.800 -0.015 0.000 2.141 60 G HA2 -0.289 3.671 3.960 0.000 0.000 0.242 60 G HA3 -0.289 3.671 3.960 0.000 0.000 0.242 60 G C 0.005 174.893 174.900 -0.019 0.000 0.982 60 G CA 0.387 45.480 45.100 -0.012 0.000 0.662 60 G HN 0.448 nan 8.290 nan 0.000 0.527 61 E N -0.011 120.171 120.200 -0.030 0.000 2.241 61 E HA 0.576 4.926 4.350 0.000 0.000 0.263 61 E C 0.533 177.104 176.600 -0.049 0.000 0.882 61 E CA -0.613 55.768 56.400 -0.032 0.000 0.769 61 E CB 1.816 31.501 29.700 -0.025 0.000 1.185 61 E HN 0.372 nan 8.360 nan 0.000 0.415 62 V N 3.486 123.370 119.914 -0.051 0.000 2.752 62 V HA -0.039 4.081 4.120 0.000 0.000 0.306 62 V C 1.439 177.492 176.094 -0.069 0.000 1.099 62 V CA 1.880 64.138 62.300 -0.069 0.000 1.240 62 V CB 0.790 32.581 31.823 -0.053 0.000 0.887 62 V HN 1.001 nan 8.190 nan 0.000 0.499 63 T N 2.257 116.756 114.554 -0.093 0.000 2.958 63 T HA 0.258 4.608 4.350 0.000 0.000 0.256 63 T C 0.313 174.969 174.700 -0.072 0.000 0.983 63 T CA -0.030 62.024 62.100 -0.077 0.000 0.924 63 T CB 0.214 69.031 68.868 -0.085 0.000 1.136 63 T HN 0.848 nan 8.240 nan 0.000 0.506 64 R N 0.104 120.550 120.500 -0.089 0.000 2.764 64 R HA 0.441 4.781 4.340 0.000 0.000 0.250 64 R C -1.904 174.359 176.300 -0.062 0.000 1.122 64 R CA -0.923 55.139 56.100 -0.064 0.000 1.022 64 R CB 0.828 31.095 30.300 -0.054 0.000 1.266 64 R HN 0.026 nan 8.270 nan 0.000 0.454 65 R N 2.766 123.249 120.500 -0.028 0.000 2.221 65 R HA 0.344 4.684 4.340 0.000 0.000 0.327 65 R C 0.253 176.561 176.300 0.013 0.000 1.033 65 R CA -0.470 55.624 56.100 -0.010 0.000 0.887 65 R CB 1.288 31.585 30.300 -0.004 0.000 1.057 65 R HN 0.593 nan 8.270 nan 0.000 0.455 66 L N 2.542 123.789 121.223 0.039 0.000 2.808 66 L HA 0.183 4.523 4.340 0.000 0.000 0.246 66 L C 1.214 178.119 176.870 0.059 0.000 1.153 66 L CA 0.182 55.060 54.840 0.063 0.000 0.956 66 L CB 0.401 42.532 42.059 0.119 0.000 1.270 66 L HN 1.100 nan 8.230 nan 0.000 0.528 67 G N 0.668 109.496 108.800 0.048 0.000 2.629 67 G HA2 -0.350 3.610 3.960 0.000 0.000 0.313 67 G HA3 -0.350 3.610 3.960 0.000 0.000 0.313 67 G C 0.250 175.181 174.900 0.051 0.000 1.217 67 G CA 0.408 45.533 45.100 0.041 0.000 0.994 67 G HN 0.224 nan 8.290 nan 0.000 0.549 68 T N 0.772 115.350 114.554 0.040 0.000 2.832 68 T HA 0.530 4.880 4.350 0.000 0.000 0.296 68 T C -0.232 174.491 174.700 0.039 0.000 0.968 68 T CA 0.505 62.627 62.100 0.038 0.000 1.107 68 T CB 1.616 70.499 68.868 0.025 0.000 0.916 68 T HN 1.462 nan 8.240 nan 0.000 0.517 69 V N 4.532 124.468 119.914 0.036 0.000 3.012 69 V HA 0.673 4.793 4.120 0.000 0.000 0.307 69 V C -1.765 174.321 176.094 -0.014 0.000 1.166 69 V CA -1.082 61.229 62.300 0.019 0.000 0.974 69 V CB 2.246 34.095 31.823 0.043 0.000 1.040 69 V HN 0.697 nan 8.190 nan 0.000 0.428 70 L N 7.072 128.276 121.223 -0.032 0.000 2.287 70 L HA 0.679 5.019 4.340 0.000 0.000 0.287 70 L C -0.689 176.129 176.870 -0.086 0.000 1.022 70 L CA 0.005 54.821 54.840 -0.041 0.000 0.814 70 L CB 1.023 43.068 42.059 -0.024 0.000 1.217 70 L HN 0.578 nan 8.230 nan 0.000 0.420 71 I N 5.218 125.725 120.570 -0.105 0.000 2.354 71 I HA 0.430 4.600 4.170 0.000 0.000 0.292 71 I C 0.308 176.372 176.117 -0.089 0.000 0.989 71 I CA -0.779 60.426 61.300 -0.159 0.000 1.188 71 I CB 1.272 39.124 38.000 -0.247 0.000 1.342 71 I HN 0.506 nan 8.210 nan 0.000 0.457 72 R N 3.459 123.910 120.500 -0.083 0.000 2.347 72 R HA 0.152 4.492 4.340 0.000 0.000 0.304 72 R C 1.360 177.636 176.300 -0.039 0.000 1.072 72 R CA 0.039 56.111 56.100 -0.046 0.000 0.980 72 R CB 1.019 31.290 30.300 -0.048 0.000 0.986 72 R HN 0.929 nan 8.270 nan 0.000 0.448 73 G N 2.181 110.981 108.800 -0.001 0.000 2.450 73 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 73 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 73 G C 1.018 175.917 174.900 -0.001 0.000 1.130 73 G CA 0.496 45.601 45.100 0.009 0.000 0.760 73 G HN 0.616 nan 8.290 nan 0.000 0.557 74 D N 1.082 121.481 120.400 -0.003 0.000 2.190 74 D HA -0.105 4.535 4.640 0.000 0.000 0.200 74 D C 2.037 178.326 176.300 -0.017 0.000 0.992 74 D CA 0.994 54.989 54.000 -0.007 0.000 0.854 74 D CB -0.307 40.483 40.800 -0.016 0.000 0.936 74 D HN 0.469 nan 8.370 nan 0.000 0.462 75 N N -0.933 117.747 118.700 -0.033 0.000 2.398 75 N HA 0.132 4.872 4.740 0.000 0.000 0.188 75 N C 0.131 175.611 175.510 -0.050 0.000 1.122 75 N CA -0.071 52.955 53.050 -0.040 0.000 0.866 75 N CB 0.536 38.990 38.487 -0.054 0.000 0.970 75 N HN 0.210 nan 8.380 nan 0.000 0.462 76 I N 0.510 121.051 120.570 -0.049 0.000 2.519 76 I HA 0.018 4.188 4.170 0.000 0.000 0.287 76 I C 0.943 177.033 176.117 -0.045 0.000 1.047 76 I CA -0.275 60.988 61.300 -0.061 0.000 1.381 76 I CB 1.482 39.451 38.000 -0.051 0.000 1.417 76 I HN -0.095 nan 8.210 nan 0.000 0.540 77 V N 5.662 125.528 119.914 -0.081 0.000 2.690 77 V HA 0.045 4.165 4.120 0.000 0.000 0.240 77 V C -0.272 175.862 176.094 0.066 0.000 1.078 77 V CA 0.743 63.024 62.300 -0.032 0.000 1.102 77 V CB 0.014 31.791 31.823 -0.075 0.000 0.800 77 V HN 0.793 nan 8.190 nan 0.000 0.479 78 Y N -2.006 118.294 120.300 -0.000 0.000 2.689 78 Y HA 0.784 5.334 4.550 0.000 0.000 0.333 78 Y C -1.378 174.518 175.900 -0.008 0.000 1.208 78 Y CA -2.491 55.604 58.100 -0.008 0.000 1.055 78 Y CB 1.034 39.491 38.460 -0.005 0.000 1.304 78 Y HN -0.055 nan 8.280 nan 0.000 0.455 79 I N 2.549 123.324 120.570 0.343 0.000 2.569 79 I HA 0.650 4.820 4.170 0.000 0.000 0.290 79 I C -0.684 175.553 176.117 0.200 0.000 1.088 79 I CA -0.697 60.727 61.300 0.207 0.000 1.047 79 I CB 2.402 40.434 38.000 0.054 0.000 1.237 79 I HN 0.875 nan 8.210 nan 0.000 0.421 80 S N 4.983 120.795 115.700 0.186 0.000 2.704 80 S HA 0.708 5.178 4.470 0.000 0.000 0.296 80 S C -0.610 174.029 174.600 0.065 0.000 1.138 80 S CA -0.986 57.273 58.200 0.099 0.000 0.875 80 S CB 2.099 65.355 63.200 0.094 0.000 1.151 80 S HN 0.586 nan 8.310 nan 0.000 0.500 81 R N -0.447 120.075 120.500 0.036 0.000 2.539 81 R HA 0.632 4.972 4.340 0.000 0.000 0.275 81 R C 0.484 176.806 176.300 0.037 0.000 1.077 81 R CA 0.794 56.912 56.100 0.029 0.000 1.097 81 R CB 0.591 30.899 30.300 0.014 0.000 1.018 81 R HN 0.943 nan 8.270 nan 0.000 0.483 82 G N 1.445 110.266 108.800 0.036 0.000 3.105 82 G HA2 0.562 4.522 3.960 0.000 0.000 0.277 82 G HA3 0.562 4.522 3.960 0.000 0.000 0.277 82 G C -1.380 173.537 174.900 0.028 0.000 1.375 82 G CA -0.663 44.459 45.100 0.036 0.000 0.962 82 G HN 0.446 nan 8.290 nan 0.000 0.541 83 K N -0.662 119.753 120.400 0.025 0.000 2.482 83 K HA 0.518 4.838 4.320 0.000 0.000 0.257 83 K C -0.892 175.719 176.600 0.019 0.000 0.969 83 K CA -0.729 55.571 56.287 0.020 0.000 0.842 83 K CB 2.749 35.258 32.500 0.016 0.000 1.359 83 K HN 0.250 nan 8.250 nan 0.000 0.441 84 L N 1.724 122.957 121.223 0.017 0.000 2.399 84 L HA 0.473 4.813 4.340 0.000 0.000 0.266 84 L C 0.502 177.379 176.870 0.012 0.000 1.114 84 L CA -0.576 54.273 54.840 0.015 0.000 0.804 84 L CB 1.209 43.277 42.059 0.015 0.000 1.146 84 L HN 0.777 nan 8.230 nan 0.000 0.451 85 A N 0.000 122.826 122.820 0.010 0.000 0.000 85 A HA 0.000 4.320 4.320 0.000 0.000 0.000 85 A CA 0.000 52.041 52.037 0.007 0.000 0.000 85 A CB 0.000 19.003 19.000 0.005 0.000 0.000 85 A HN 0.000 nan 8.150 nan 0.000 0.000