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 1vos_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 5.154 125.088 119.914 0.032 0.000 2.739 2 V HA 0.519 4.639 4.120 0.000 0.000 0.293 2 V C -1.361 174.739 176.094 0.011 0.000 1.199 2 V CA -0.424 61.896 62.300 0.032 0.000 0.931 2 V CB 2.119 33.975 31.823 0.055 0.000 1.052 2 V HN 0.985 nan 8.190 nan 0.000 0.441 3 K N 5.040 125.437 120.400 -0.005 0.000 2.520 3 K HA 0.754 5.074 4.320 0.000 0.000 0.256 3 K C -0.939 175.614 176.600 -0.080 0.000 1.033 3 K CA -0.785 55.482 56.287 -0.033 0.000 1.007 3 K CB 1.484 33.968 32.500 -0.027 0.000 1.330 3 K HN 0.650 nan 8.250 nan 0.000 0.507 4 I N 0.638 121.142 120.570 -0.109 0.000 2.692 4 I HA 0.337 4.507 4.170 0.000 0.000 0.293 4 I C -0.266 175.764 176.117 -0.145 0.000 1.200 4 I CA -0.667 60.527 61.300 -0.177 0.000 1.036 4 I CB 2.258 40.114 38.000 -0.240 0.000 1.258 4 I HN 0.732 nan 8.210 nan 0.000 0.421 5 R N 3.980 124.385 120.500 -0.158 0.000 3.712 5 R HA 0.744 5.084 4.340 0.000 0.000 0.250 5 R C -1.841 174.390 176.300 -0.115 0.000 1.123 5 R CA -0.875 55.155 56.100 -0.117 0.000 0.904 5 R CB 0.716 30.979 30.300 -0.061 0.000 1.585 5 R HN 0.237 nan 8.270 nan 0.000 0.418 6 L N 0.335 121.528 121.223 -0.050 0.000 2.330 6 L HA 0.825 5.165 4.340 0.000 0.000 0.271 6 L C -0.743 176.252 176.870 0.209 0.000 1.013 6 L CA -0.454 54.414 54.840 0.046 0.000 0.816 6 L CB 1.937 43.937 42.059 -0.098 0.000 1.287 6 L HN 0.873 nan 8.230 nan 0.000 0.435 7 A N 2.386 125.405 122.820 0.332 0.000 2.413 7 A HA 0.935 5.255 4.320 0.000 0.000 0.307 7 A C -0.942 176.776 177.584 0.223 0.000 1.087 7 A CA -0.651 51.569 52.037 0.305 0.000 0.750 7 A CB 1.624 20.817 19.000 0.321 0.000 1.296 7 A HN 0.630 nan 8.150 nan 0.000 0.423 8 R N 0.806 121.374 120.500 0.113 0.000 2.510 8 R HA 0.618 4.958 4.340 0.000 0.000 0.287 8 R C -2.494 173.784 176.300 -0.037 0.000 1.084 8 R CA -0.327 55.713 56.100 -0.101 0.000 0.934 8 R CB 1.024 31.140 30.300 -0.307 0.000 1.201 8 R HN 0.647 nan 8.270 nan 0.000 0.431 9 F N 3.187 123.120 119.950 -0.027 0.000 3.588 9 F HA 0.395 4.922 4.527 0.000 0.000 0.396 9 F C -0.064 175.732 175.800 -0.007 0.000 1.213 9 F CA -0.072 57.924 58.000 -0.007 0.000 1.387 9 F CB 1.671 40.679 39.000 0.014 0.000 2.059 9 F HN 0.699 nan 8.300 nan 0.000 0.754 10 G N 1.043 109.930 108.800 0.146 0.000 3.535 10 G HA2 0.478 4.438 3.960 0.000 0.000 0.169 10 G HA3 0.478 4.438 3.960 0.000 0.000 0.169 10 G C -0.181 174.759 174.900 0.065 0.000 1.241 10 G CA 0.325 45.487 45.100 0.104 0.000 1.334 10 G HN 0.618 nan 8.290 nan 0.000 0.717 11 S N -0.706 115.014 115.700 0.033 0.000 2.694 11 S HA 0.744 5.214 4.470 0.000 0.000 0.286 11 S C -0.318 174.295 174.600 0.022 0.000 1.080 11 S CA -0.435 57.783 58.200 0.030 0.000 0.953 11 S CB 1.754 64.972 63.200 0.029 0.000 1.313 11 S HN 0.528 nan 8.310 nan 0.000 0.555 12 K N -0.725 119.699 120.400 0.040 0.000 2.281 12 K HA 0.273 4.593 4.320 0.000 0.000 0.242 12 K C -0.533 176.142 176.600 0.126 0.000 0.971 12 K CA -0.582 55.737 56.287 0.052 0.000 0.834 12 K CB 0.472 33.003 32.500 0.051 0.000 1.181 12 K HN 0.817 nan 8.250 nan 0.000 0.435 13 H N 1.163 120.232 119.070 -0.002 0.000 2.776 13 H HA -0.220 4.336 4.556 0.000 0.000 0.300 13 H C -1.238 174.104 175.328 0.022 0.000 1.161 13 H CA 1.460 57.511 56.048 0.006 0.000 1.147 13 H CB -0.661 29.104 29.762 0.005 0.000 1.366 13 H HN 0.664 nan 8.280 nan 0.000 0.397 14 N N 0.210 118.986 118.700 0.126 0.000 2.725 14 N HA 0.144 4.884 4.740 0.000 0.000 0.225 14 N C -2.937 172.702 175.510 0.213 0.000 1.465 14 N CA -0.639 52.516 53.050 0.175 0.000 0.830 14 N CB 0.737 39.335 38.487 0.186 0.000 1.460 14 N HN 0.027 nan 8.380 nan 0.000 0.538 15 P HA 0.227 nan 4.420 nan 0.000 0.271 15 P C -1.076 176.201 177.300 -0.038 0.000 1.216 15 P CA 0.288 63.373 63.100 -0.026 0.000 0.771 15 P CB 0.809 32.416 31.700 -0.155 0.000 0.864 16 H N 0.895 119.868 119.070 -0.161 0.000 3.240 16 H HA 0.314 4.870 4.556 0.000 0.000 0.326 16 H C -0.614 174.705 175.328 -0.015 0.000 1.015 16 H CA -0.256 55.762 56.048 -0.050 0.000 1.504 16 H CB 0.100 29.868 29.762 0.010 0.000 1.754 16 H HN 0.279 nan 8.280 nan 0.000 0.505 17 Y N 1.700 122.137 120.300 0.228 0.000 2.397 17 Y HA 0.212 4.762 4.550 0.000 0.000 0.335 17 Y C 1.536 177.553 175.900 0.196 0.000 1.213 17 Y CA 0.152 58.371 58.100 0.198 0.000 1.391 17 Y CB 0.775 39.337 38.460 0.170 0.000 1.293 17 Y HN 0.496 nan 8.280 nan 0.000 0.557 18 R N 1.541 122.220 120.500 0.297 0.000 1.571 18 R HA 0.663 5.003 4.340 0.000 0.000 0.103 18 R C -0.751 175.617 176.300 0.113 0.000 1.422 18 R CA -0.739 55.491 56.100 0.217 0.000 1.875 18 R CB 0.345 30.772 30.300 0.211 0.000 1.159 18 R HN 0.521 nan 8.270 nan 0.000 0.637 19 I N 0.185 120.757 120.570 0.002 0.000 3.006 19 I HA 0.309 4.479 4.170 0.000 0.000 0.306 19 I C -1.296 174.530 176.117 -0.485 0.000 1.250 19 I CA -0.972 60.229 61.300 -0.165 0.000 0.996 19 I CB 2.879 40.796 38.000 -0.139 0.000 1.261 19 I HN 0.071 nan 8.210 nan 0.000 0.442 20 V N 4.979 124.545 119.914 -0.581 0.000 2.419 20 V HA 0.318 4.438 4.120 0.000 0.000 0.287 20 V C -0.624 175.109 176.094 -0.601 0.000 1.017 20 V CA -0.538 61.184 62.300 -0.963 0.000 0.844 20 V CB 1.796 33.298 31.823 -0.535 0.000 1.011 20 V HN 0.389 nan 8.190 nan 0.000 0.429 21 V N 4.296 123.877 119.914 -0.555 0.000 2.284 21 V HA 0.750 4.870 4.120 0.000 0.000 0.274 21 V C 0.035 176.137 176.094 0.013 0.000 1.023 21 V CA 0.081 62.233 62.300 -0.247 0.000 0.808 21 V CB 1.255 32.932 31.823 -0.243 0.000 1.035 21 V HN 0.946 nan 8.190 nan 0.000 0.445 22 T N 1.788 116.370 114.554 0.047 0.000 2.733 22 T HA 0.193 4.543 4.350 0.000 0.000 0.312 22 T C -1.577 173.173 174.700 0.084 0.000 1.590 22 T CA -0.584 61.599 62.100 0.138 0.000 1.005 22 T CB 1.819 70.861 68.868 0.290 0.000 1.528 22 T HN 0.632 nan 8.240 nan 0.000 0.496 23 D N 1.606 122.056 120.400 0.082 0.000 2.520 23 D HA 0.161 4.801 4.640 0.000 0.000 0.243 23 D C 1.441 177.774 176.300 0.055 0.000 1.160 23 D CA 0.696 54.732 54.000 0.060 0.000 0.877 23 D CB 1.339 42.171 40.800 0.053 0.000 1.150 23 D HN 0.713 nan 8.370 nan 0.000 0.494 24 A N 6.209 129.052 122.820 0.038 0.000 1.859 24 A HA -0.228 4.092 4.320 0.000 0.000 0.218 24 A C 1.634 179.240 177.584 0.035 0.000 1.209 24 A CA 1.201 53.256 52.037 0.030 0.000 0.639 24 A CB -0.289 18.722 19.000 0.017 0.000 0.835 24 A HN 0.745 nan 8.150 nan 0.000 0.450 25 R N 0.216 120.734 120.500 0.031 0.000 5.015 25 R HA 0.138 4.478 4.340 0.000 0.000 0.181 25 R C 0.359 176.679 176.300 0.034 0.000 2.160 25 R CA 0.151 56.269 56.100 0.029 0.000 1.752 25 R CB -0.303 30.011 30.300 0.023 0.000 1.324 25 R HN 0.478 nan 8.270 nan 0.000 0.820 26 R N 0.200 120.726 120.500 0.043 0.000 3.378 26 R HA 0.362 4.702 4.340 0.000 0.000 0.224 26 R C -0.326 176.004 176.300 0.049 0.000 1.689 26 R CA -0.952 55.174 56.100 0.044 0.000 0.985 26 R CB 0.739 31.070 30.300 0.051 0.000 1.957 26 R HN 0.017 nan 8.270 nan 0.000 0.541 27 K N 1.724 122.155 120.400 0.051 0.000 2.144 27 K HA 0.184 4.504 4.320 0.000 0.000 0.270 27 K C 0.614 177.266 176.600 0.085 0.000 1.005 27 K CA -0.257 56.064 56.287 0.057 0.000 0.932 27 K CB 0.966 33.494 32.500 0.047 0.000 1.021 27 K HN 0.492 nan 8.250 nan 0.000 0.462 28 R N 0.529 121.088 120.500 0.099 0.000 2.325 28 R HA 0.026 4.366 4.340 0.000 0.000 0.214 28 R C -0.597 175.813 176.300 0.184 0.000 0.961 28 R CA 0.595 56.778 56.100 0.139 0.000 1.086 28 R CB 0.031 30.400 30.300 0.116 0.000 1.037 28 R HN 0.489 nan 8.270 nan 0.000 0.493 29 D N 0.245 120.732 120.400 0.146 0.000 2.500 29 D HA 0.134 4.774 4.640 0.000 0.000 0.217 29 D C 0.744 177.034 176.300 -0.016 0.000 1.159 29 D CA 0.131 54.225 54.000 0.157 0.000 0.828 29 D CB 0.870 41.809 40.800 0.232 0.000 1.039 29 D HN 0.370 nan 8.370 nan 0.000 0.512 30 G N 0.434 109.217 108.800 -0.029 0.000 2.647 30 G HA2 0.069 4.029 3.960 0.000 0.000 0.271 30 G HA3 0.069 4.029 3.960 0.000 0.000 0.271 30 G C 0.348 175.038 174.900 -0.349 0.000 1.300 30 G CA -0.311 44.720 45.100 -0.115 0.000 0.997 30 G HN -0.007 nan 8.290 nan 0.000 0.533 31 K N -1.447 118.772 120.400 -0.303 0.000 2.117 31 K HA 0.450 4.770 4.320 0.000 0.000 0.240 31 K C -0.653 175.730 176.600 -0.362 0.000 1.031 31 K CA -0.425 55.605 56.287 -0.429 0.000 0.909 31 K CB 0.500 32.883 32.500 -0.195 0.000 1.097 31 K HN 0.478 nan 8.250 nan 0.000 0.492 32 Y N -0.613 119.689 120.300 0.003 0.000 3.224 32 Y HA 0.363 4.913 4.550 0.000 0.000 0.301 32 Y C 0.936 176.844 175.900 0.014 0.000 1.663 32 Y CA -0.834 57.269 58.100 0.004 0.000 0.995 32 Y CB 0.439 38.896 38.460 -0.005 0.000 1.381 32 Y HN 0.341 nan 8.280 nan 0.000 0.643 33 I N -1.668 119.040 120.570 0.229 0.000 4.770 33 I HA 0.197 4.367 4.170 0.000 0.000 0.327 33 I C -0.318 175.882 176.117 0.139 0.000 1.271 33 I CA 0.273 61.663 61.300 0.150 0.000 1.320 33 I CB 0.967 39.057 38.000 0.151 0.000 1.319 33 I HN 0.358 nan 8.210 nan 0.000 0.462 34 E N 2.345 122.615 120.200 0.118 0.000 2.249 34 E HA 0.453 4.803 4.350 0.000 0.000 0.263 34 E C -0.525 176.125 176.600 0.082 0.000 0.950 34 E CA -0.647 55.806 56.400 0.089 0.000 0.827 34 E CB 1.534 31.245 29.700 0.018 0.000 1.220 34 E HN 0.029 nan 8.360 nan 0.000 0.411 35 K N 3.425 123.867 120.400 0.070 0.000 2.865 35 K HA 0.283 4.603 4.320 0.000 0.000 0.259 35 K C -1.541 175.088 176.600 0.049 0.000 1.236 35 K CA -0.113 56.214 56.287 0.067 0.000 1.024 35 K CB -0.286 32.260 32.500 0.077 0.000 1.344 35 K HN 0.565 nan 8.250 nan 0.000 0.558 36 I N -0.323 120.271 120.570 0.040 0.000 2.854 36 I HA 0.675 4.845 4.170 0.000 0.000 0.280 36 I C -0.352 175.794 176.117 0.048 0.000 1.482 36 I CA -0.677 60.647 61.300 0.041 0.000 0.884 36 I CB 1.391 39.423 38.000 0.054 0.000 1.600 36 I HN 0.499 nan 8.210 nan 0.000 0.585 37 G N 2.702 111.546 108.800 0.073 0.000 2.336 37 G HA2 0.400 4.360 3.960 0.000 0.000 0.300 37 G HA3 0.400 4.360 3.960 0.000 0.000 0.300 37 G C -1.704 173.368 174.900 0.287 0.000 1.375 37 G CA -0.214 44.979 45.100 0.154 0.000 0.885 37 G HN 0.933 nan 8.290 nan 0.000 0.599 38 Y N -2.470 117.854 120.300 0.040 0.000 2.955 38 Y HA 0.806 5.356 4.550 0.000 0.000 0.330 38 Y C -2.078 173.929 175.900 0.179 0.000 1.480 38 Y CA -1.695 56.471 58.100 0.110 0.000 1.096 38 Y CB 1.364 39.890 38.460 0.110 0.000 1.828 38 Y HN 1.567 nan 8.280 nan 0.000 0.428 39 Y N 1.506 121.593 120.300 -0.355 0.000 2.465 39 Y HA 0.360 4.910 4.550 0.000 0.000 0.323 39 Y C -2.185 173.582 175.900 -0.221 0.000 1.191 39 Y CA -1.777 56.067 58.100 -0.427 0.000 1.082 39 Y CB 2.004 40.373 38.460 -0.152 0.000 1.334 39 Y HN 0.753 nan 8.280 nan 0.000 0.449 40 D N 7.834 127.845 120.400 -0.648 0.000 2.485 40 D HA 0.426 5.066 4.640 0.000 0.000 0.256 40 D C -2.172 173.615 176.300 -0.855 0.000 1.141 40 D CA -2.473 51.211 54.000 -0.527 0.000 0.942 40 D CB 1.525 42.302 40.800 -0.038 0.000 1.003 40 D HN 0.301 nan 8.370 nan 0.000 0.507 41 P HA -0.205 nan 4.420 nan 0.000 0.215 41 P C 1.408 178.514 177.300 -0.323 0.000 1.163 41 P CA 1.085 63.714 63.100 -0.785 0.000 0.894 41 P CB 0.257 31.698 31.700 -0.432 0.000 0.791 42 R N -0.242 120.082 120.500 -0.294 0.000 2.174 42 R HA -0.172 4.168 4.340 0.000 0.000 0.253 42 R C 0.806 177.050 176.300 -0.094 0.000 1.165 42 R CA 0.973 56.993 56.100 -0.133 0.000 0.984 42 R CB -1.338 28.913 30.300 -0.081 0.000 0.873 42 R HN 0.325 nan 8.270 nan 0.000 0.456 43 K N 0.533 120.870 120.400 -0.105 0.000 5.393 43 K HA -0.223 4.097 4.320 0.000 0.000 0.381 43 K C -0.001 176.532 176.600 -0.113 0.000 1.015 43 K CA 1.010 57.221 56.287 -0.127 0.000 1.190 43 K CB -0.648 31.766 32.500 -0.145 0.000 1.752 43 K HN 0.562 nan 8.250 nan 0.000 0.409 44 T N -2.671 111.832 114.554 -0.084 0.000 3.507 44 T HA 0.040 4.390 4.350 0.000 0.000 0.280 44 T C 0.771 175.442 174.700 -0.047 0.000 0.976 44 T CA 0.364 62.429 62.100 -0.058 0.000 1.096 44 T CB -0.027 68.828 68.868 -0.021 0.000 1.168 44 T HN 0.527 nan 8.240 nan 0.000 0.463 45 T N 1.761 116.308 114.554 -0.012 0.000 2.882 45 T HA 0.462 4.812 4.350 0.000 0.000 0.287 45 T C -1.414 173.285 174.700 -0.003 0.000 1.014 45 T CA -1.343 60.764 62.100 0.013 0.000 1.049 45 T CB 0.927 69.832 68.868 0.061 0.000 1.001 45 T HN 0.075 nan 8.240 nan 0.000 0.525 46 P HA 0.025 nan 4.420 nan 0.000 0.228 46 P C -0.066 177.295 177.300 0.103 0.000 1.151 46 P CA 0.684 63.794 63.100 0.016 0.000 0.770 46 P CB 0.040 31.759 31.700 0.032 0.000 0.786 47 D N -0.620 119.876 120.400 0.160 0.000 2.185 47 D HA 0.256 4.896 4.640 0.000 0.000 0.247 47 D C 0.384 176.927 176.300 0.405 0.000 1.027 47 D CA -0.744 53.429 54.000 0.288 0.000 0.861 47 D CB 0.792 41.734 40.800 0.237 0.000 1.202 47 D HN 0.081 nan 8.370 nan 0.000 0.453 48 W N 3.676 125.022 121.300 0.078 0.000 1.979 48 W HA 0.195 4.855 4.660 0.000 0.000 0.149 48 W C -1.916 174.462 176.519 -0.234 0.000 0.720 48 W CA -0.226 57.082 57.345 -0.062 0.000 0.929 48 W CB -0.389 29.044 29.460 -0.046 0.000 0.623 48 W HN 0.342 nan 8.180 nan 0.000 0.659 49 L N 2.950 123.889 121.223 -0.473 0.000 2.388 49 L HA 0.785 5.125 4.340 0.000 0.000 0.264 49 L C -0.708 176.222 176.870 0.101 0.000 0.998 49 L CA -0.817 53.721 54.840 -0.504 0.000 0.817 49 L CB 2.034 43.517 42.059 -0.960 0.000 1.338 49 L HN 0.035 nan 8.230 nan 0.000 0.414 50 K N 3.420 124.005 120.400 0.309 0.000 2.656 50 K HA 0.487 4.807 4.320 0.000 0.000 0.253 50 K C -1.300 175.396 176.600 0.160 0.000 1.002 50 K CA -0.493 55.942 56.287 0.247 0.000 0.880 50 K CB 1.611 34.254 32.500 0.238 0.000 1.232 50 K HN 0.485 nan 8.250 nan 0.000 0.456 51 V N 1.457 121.416 119.914 0.075 0.000 2.806 51 V HA 0.034 4.154 4.120 0.000 0.000 0.239 51 V C 0.065 176.180 176.094 0.035 0.000 1.113 51 V CA 0.911 63.241 62.300 0.050 0.000 1.137 51 V CB -0.473 31.370 31.823 0.034 0.000 0.865 51 V HN 1.080 nan 8.190 nan 0.000 0.482 52 D N 0.786 121.195 120.400 0.016 0.000 3.620 52 D HA -0.151 4.489 4.640 0.000 0.000 0.237 52 D C 0.431 176.731 176.300 -0.000 0.000 1.111 52 D CA 0.693 54.694 54.000 0.001 0.000 1.070 52 D CB -0.428 40.381 40.800 0.015 0.000 0.891 52 D HN 0.460 nan 8.370 nan 0.000 0.412 53 V N 0.756 120.637 119.914 -0.055 0.000 3.478 53 V HA 0.175 4.295 4.120 0.000 0.000 0.323 53 V C 1.751 177.825 176.094 -0.035 0.000 1.241 53 V CA 0.887 63.152 62.300 -0.057 0.000 1.274 53 V CB 0.255 31.930 31.823 -0.247 0.000 1.115 53 V HN 0.421 nan 8.190 nan 0.000 0.424 54 E N 1.496 121.688 120.200 -0.013 0.000 2.209 54 E HA -0.171 4.179 4.350 0.000 0.000 0.196 54 E C 2.068 178.666 176.600 -0.005 0.000 0.993 54 E CA 1.329 57.719 56.400 -0.017 0.000 0.819 54 E CB -0.016 29.680 29.700 -0.007 0.000 0.745 54 E HN 0.524 nan 8.360 nan 0.000 0.477 55 R N -0.840 119.698 120.500 0.063 0.000 2.437 55 R HA 0.331 4.671 4.340 0.000 0.000 0.257 55 R C 0.082 176.439 176.300 0.095 0.000 0.927 55 R CA 0.624 56.762 56.100 0.063 0.000 1.078 55 R CB 0.580 31.007 30.300 0.211 0.000 1.161 55 R HN 0.069 nan 8.270 nan 0.000 0.529 56 A N 1.282 124.238 122.820 0.226 0.000 2.958 56 A HA 0.132 4.452 4.320 0.000 0.000 0.247 56 A C 0.993 178.598 177.584 0.035 0.000 1.679 56 A CA 0.261 52.530 52.037 0.387 0.000 1.345 56 A CB -0.305 18.852 19.000 0.261 0.000 1.013 56 A HN 0.167 nan 8.150 nan 0.000 0.641 57 R N -1.875 118.446 120.500 -0.299 0.000 2.580 57 R HA 0.092 4.432 4.340 0.000 0.000 0.285 57 R C -0.232 175.842 176.300 -0.375 0.000 0.947 57 R CA 0.059 56.019 56.100 -0.233 0.000 1.102 57 R CB 0.415 30.640 30.300 -0.126 0.000 1.696 57 R HN 0.571 nan 8.270 nan 0.000 0.506 58 Y N -0.245 119.474 120.300 -0.968 0.000 2.801 58 Y HA 0.143 4.693 4.550 0.000 0.000 0.318 58 Y C 0.339 175.743 175.900 -0.826 0.000 1.073 58 Y CA -0.364 57.235 58.100 -0.835 0.000 1.360 58 Y CB 0.161 38.144 38.460 -0.795 0.000 1.220 58 Y HN 0.079 nan 8.280 nan 0.000 0.536 59 W N -1.363 119.899 121.300 -0.064 0.000 3.103 59 W HA 0.111 4.771 4.660 0.000 0.000 0.258 59 W C 1.513 177.966 176.519 -0.110 0.000 1.001 59 W CA -0.070 57.238 57.345 -0.062 0.000 1.940 59 W CB -0.233 29.221 29.460 -0.010 0.000 1.116 59 W HN -0.141 nan 8.180 nan 0.000 0.600 60 L N 0.988 122.283 121.223 0.121 0.000 2.191 60 L HA -0.196 4.144 4.340 0.000 0.000 0.212 60 L C 2.632 179.456 176.870 -0.077 0.000 1.103 60 L CA 1.301 56.159 54.840 0.030 0.000 0.769 60 L CB -0.750 41.329 42.059 0.032 0.000 0.908 60 L HN 0.097 nan 8.230 nan 0.000 0.438 61 S N -0.074 115.507 115.700 -0.198 0.000 2.383 61 S HA -0.145 4.325 4.470 0.000 0.000 0.229 61 S C 1.595 176.001 174.600 -0.322 0.000 1.030 61 S CA 1.824 59.829 58.200 -0.326 0.000 1.002 61 S CB -0.005 62.828 63.200 -0.613 0.000 0.829 61 S HN 0.386 nan 8.310 nan 0.000 0.467 62 V N -4.011 115.720 119.914 -0.305 0.000 3.502 62 V HA 0.700 4.820 4.120 0.000 0.000 0.288 62 V C 1.083 177.150 176.094 -0.044 0.000 1.461 62 V CA 0.429 62.624 62.300 -0.175 0.000 1.029 62 V CB -0.042 31.671 31.823 -0.183 0.000 0.843 62 V HN 0.604 nan 8.190 nan 0.000 0.438 63 G N 0.207 109.002 108.800 -0.008 0.000 2.155 63 G HA2 0.177 4.137 3.960 0.000 0.000 0.130 63 G HA3 0.177 4.137 3.960 0.000 0.000 0.130 63 G C 0.149 175.087 174.900 0.063 0.000 1.027 63 G CA -0.033 45.084 45.100 0.027 0.000 0.705 63 G HN 1.488 nan 8.290 nan 0.000 0.496 64 A N 0.215 123.111 122.820 0.125 0.000 2.279 64 A HA 0.802 5.122 4.320 0.000 0.000 0.306 64 A C 0.077 177.703 177.584 0.071 0.000 1.300 64 A CA 0.074 52.181 52.037 0.116 0.000 0.925 64 A CB 0.656 19.791 19.000 0.226 0.000 1.152 64 A HN 0.314 nan 8.150 nan 0.000 0.544 65 Q N 2.989 122.793 119.800 0.006 0.000 2.345 65 Q HA 0.507 4.847 4.340 0.000 0.000 0.268 65 Q C -2.108 173.855 176.000 -0.062 0.000 1.054 65 Q CA -1.651 54.145 55.803 -0.013 0.000 0.835 65 Q CB 2.553 31.289 28.738 -0.004 0.000 1.339 65 Q HN 0.519 nan 8.270 nan 0.000 0.447 66 P HA 0.222 nan 4.420 nan 0.000 0.313 66 P C -0.603 176.645 177.300 -0.086 0.000 1.419 66 P CA 0.119 63.156 63.100 -0.105 0.000 0.842 66 P CB 0.531 32.166 31.700 -0.108 0.000 2.041 67 T N -1.618 112.881 114.554 -0.091 0.000 2.792 67 T HA 0.154 4.504 4.350 0.000 0.000 0.303 67 T C 0.350 174.998 174.700 -0.086 0.000 1.310 67 T CA -0.455 61.597 62.100 -0.081 0.000 1.007 67 T CB 0.891 69.706 68.868 -0.089 0.000 1.335 67 T HN 0.154 nan 8.240 nan 0.000 0.504 68 D N 0.683 121.038 120.400 -0.076 0.000 2.221 68 D HA -0.076 4.564 4.640 0.000 0.000 0.204 68 D C 1.566 177.807 176.300 -0.100 0.000 0.982 68 D CA 1.472 55.426 54.000 -0.076 0.000 0.857 68 D CB 0.113 40.876 40.800 -0.062 0.000 0.934 68 D HN 0.443 nan 8.370 nan 0.000 0.475 69 T N 0.349 114.830 114.554 -0.122 0.000 3.010 69 T HA 0.116 4.466 4.350 0.000 0.000 0.252 69 T C 2.099 176.677 174.700 -0.204 0.000 1.047 69 T CA 0.679 62.679 62.100 -0.167 0.000 1.140 69 T CB 0.091 68.843 68.868 -0.193 0.000 0.885 69 T HN 0.124 nan 8.240 nan 0.000 0.464 70 A N 2.005 124.716 122.820 -0.182 0.000 1.859 70 A HA -0.104 4.216 4.320 0.000 0.000 0.217 70 A C 1.926 179.401 177.584 -0.182 0.000 1.198 70 A CA 1.515 53.438 52.037 -0.189 0.000 0.629 70 A CB -0.449 18.456 19.000 -0.159 0.000 0.830 70 A HN 0.349 nan 8.150 nan 0.000 0.446 71 R N -0.287 120.128 120.500 -0.140 0.000 4.394 71 R HA 0.274 4.614 4.340 0.000 0.000 0.257 71 R C 1.315 177.540 176.300 -0.124 0.000 1.727 71 R CA 0.077 56.106 56.100 -0.119 0.000 1.497 71 R CB -0.400 29.851 30.300 -0.082 0.000 1.406 71 R HN 0.558 nan 8.270 nan 0.000 0.745 72 R N 0.147 120.552 120.500 -0.157 0.000 2.062 72 R HA 0.077 4.417 4.340 0.000 0.000 0.226 72 R C 0.355 176.587 176.300 -0.113 0.000 1.125 72 R CA 1.308 57.325 56.100 -0.139 0.000 0.966 72 R CB 0.275 30.470 30.300 -0.174 0.000 0.861 72 R HN 0.391 nan 8.270 nan 0.000 0.433 73 L N 0.917 122.058 121.223 -0.137 0.000 3.443 73 L HA 0.214 4.554 4.340 0.000 0.000 0.339 73 L C 0.143 176.947 176.870 -0.111 0.000 1.326 73 L CA -0.299 54.488 54.840 -0.089 0.000 0.920 73 L CB 1.203 43.255 42.059 -0.011 0.000 1.364 73 L HN 0.139 nan 8.230 nan 0.000 0.612 74 L N -0.060 121.091 121.223 -0.119 0.000 2.610 74 L HA 0.064 4.404 4.340 0.000 0.000 0.232 74 L C 0.620 177.467 176.870 -0.038 0.000 1.149 74 L CA 0.791 55.597 54.840 -0.057 0.000 0.872 74 L CB -0.369 41.677 42.059 -0.022 0.000 0.992 74 L HN 0.336 nan 8.230 nan 0.000 0.447 75 R N -0.447 119.952 120.500 -0.169 0.000 2.627 75 R HA 0.175 4.515 4.340 0.000 0.000 0.251 75 R C 0.206 176.386 176.300 -0.200 0.000 1.524 75 R CA 0.028 55.896 56.100 -0.387 0.000 1.606 75 R CB 0.735 30.650 30.300 -0.641 0.000 1.396 75 R HN 0.126 nan 8.270 nan 0.000 0.724 76 Q N -0.291 119.473 119.800 -0.060 0.000 2.419 76 Q HA 0.362 4.702 4.340 0.000 0.000 0.187 76 Q C 0.142 176.187 176.000 0.074 0.000 0.686 76 Q CA 0.434 56.239 55.803 0.003 0.000 0.897 76 Q CB 0.545 29.303 28.738 0.034 0.000 1.263 76 Q HN 0.335 nan 8.270 nan 0.000 0.457 77 A N 0.422 123.326 122.820 0.139 0.000 2.896 77 A HA 0.584 4.904 4.320 0.000 0.000 0.232 77 A C 0.708 178.394 177.584 0.170 0.000 1.809 77 A CA 0.208 52.364 52.037 0.198 0.000 0.855 77 A CB -0.808 18.413 19.000 0.369 0.000 1.773 77 A HN 0.407 nan 8.150 nan 0.000 0.644 78 G N -1.099 107.814 108.800 0.189 0.000 2.852 78 G HA2 0.409 4.369 3.960 0.000 0.000 0.280 78 G HA3 0.409 4.369 3.960 0.000 0.000 0.280 78 G C 0.071 175.057 174.900 0.145 0.000 0.731 78 G CA 0.461 45.656 45.100 0.158 0.000 2.037 78 G HN 0.561 nan 8.290 nan 0.000 0.560 79 V N 1.006 121.038 119.914 0.197 0.000 3.229 79 V HA 0.303 4.423 4.120 0.000 0.000 0.239 79 V C -0.135 176.117 176.094 0.263 0.000 1.390 79 V CA 0.109 62.548 62.300 0.231 0.000 1.231 79 V CB 0.064 32.080 31.823 0.321 0.000 1.025 79 V HN 0.362 nan 8.190 nan 0.000 0.461 80 F N 1.557 121.524 119.950 0.027 0.000 2.310 80 F HA 0.552 5.079 4.527 0.000 0.000 0.365 80 F C 1.197 177.014 175.800 0.029 0.000 1.080 80 F CA -1.089 56.927 58.000 0.027 0.000 1.187 80 F CB 0.984 39.998 39.000 0.023 0.000 1.465 80 F HN -0.144 nan 8.300 nan 0.000 0.496 81 R N 1.815 122.369 120.500 0.090 0.000 2.091 81 R HA -0.128 4.212 4.340 0.000 0.000 0.238 81 R C 0.717 177.063 176.300 0.078 0.000 1.136 81 R CA 1.589 57.732 56.100 0.071 0.000 0.959 81 R CB -0.047 30.270 30.300 0.029 0.000 0.856 81 R HN 0.653 nan 8.270 nan 0.000 0.437 82 Q N 0.494 120.333 119.800 0.066 0.000 2.842 82 Q HA 0.246 4.586 4.340 0.000 0.000 0.323 82 Q C -1.007 175.071 176.000 0.130 0.000 1.111 82 Q CA -0.412 55.433 55.803 0.071 0.000 1.047 82 Q CB 0.945 29.700 28.738 0.029 0.000 1.280 82 Q HN 0.198 nan 8.270 nan 0.000 0.475 83 E N 0.000 120.306 120.200 0.176 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.522 56.400 0.203 0.000 0.976 83 E CB 0.000 29.781 29.700 0.135 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440