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 1voq_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 0.520 4.640 4.120 0.000 0.000 0.293 2 V C -1.361 174.740 176.094 0.012 0.000 1.199 2 V CA -0.423 61.896 62.300 0.032 0.000 0.931 2 V CB 2.124 33.980 31.823 0.055 0.000 1.052 2 V HN 0.985 nan 8.190 nan 0.000 0.441 3 K N 5.043 125.440 120.400 -0.005 0.000 2.520 3 K HA 0.755 5.075 4.320 0.000 0.000 0.256 3 K C -0.942 175.611 176.600 -0.079 0.000 1.033 3 K CA -0.786 55.481 56.287 -0.033 0.000 1.007 3 K CB 1.487 33.971 32.500 -0.027 0.000 1.330 3 K HN 0.650 nan 8.250 nan 0.000 0.507 4 I N 0.633 121.137 120.570 -0.109 0.000 2.692 4 I HA 0.337 4.507 4.170 0.000 0.000 0.293 4 I C -0.270 175.761 176.117 -0.144 0.000 1.200 4 I CA -0.668 60.526 61.300 -0.176 0.000 1.036 4 I CB 2.261 40.117 38.000 -0.240 0.000 1.258 4 I HN 0.732 nan 8.210 nan 0.000 0.421 5 R N 3.974 124.379 120.500 -0.157 0.000 3.712 5 R HA 0.744 5.084 4.340 0.000 0.000 0.250 5 R C -1.844 174.387 176.300 -0.115 0.000 1.123 5 R CA -0.876 55.154 56.100 -0.117 0.000 0.904 5 R CB 0.716 30.980 30.300 -0.061 0.000 1.585 5 R HN 0.237 nan 8.270 nan 0.000 0.418 6 L N 0.341 121.534 121.223 -0.050 0.000 2.330 6 L HA 0.824 5.164 4.340 0.000 0.000 0.271 6 L C -0.738 176.257 176.870 0.209 0.000 1.013 6 L CA -0.452 54.416 54.840 0.047 0.000 0.816 6 L CB 1.934 43.935 42.059 -0.097 0.000 1.287 6 L HN 0.872 nan 8.230 nan 0.000 0.435 7 A N 2.402 125.421 122.820 0.331 0.000 2.413 7 A HA 0.935 5.255 4.320 0.000 0.000 0.307 7 A C -0.938 176.780 177.584 0.222 0.000 1.087 7 A CA -0.651 51.569 52.037 0.305 0.000 0.750 7 A CB 1.618 20.810 19.000 0.321 0.000 1.296 7 A HN 0.631 nan 8.150 nan 0.000 0.423 8 R N 0.797 121.365 120.500 0.113 0.000 2.510 8 R HA 0.617 4.957 4.340 0.000 0.000 0.287 8 R C -2.495 173.782 176.300 -0.037 0.000 1.084 8 R CA -0.326 55.714 56.100 -0.101 0.000 0.934 8 R CB 1.023 31.138 30.300 -0.308 0.000 1.201 8 R HN 0.646 nan 8.270 nan 0.000 0.431 9 F N 3.195 123.129 119.950 -0.028 0.000 3.588 9 F HA 0.396 4.923 4.527 0.000 0.000 0.396 9 F C -0.062 175.734 175.800 -0.007 0.000 1.213 9 F CA -0.071 57.925 58.000 -0.007 0.000 1.387 9 F CB 1.673 40.681 39.000 0.014 0.000 2.059 9 F HN 0.699 nan 8.300 nan 0.000 0.754 10 G N 1.041 109.929 108.800 0.146 0.000 3.535 10 G HA2 0.477 4.437 3.960 0.000 0.000 0.169 10 G HA3 0.477 4.437 3.960 0.000 0.000 0.169 10 G C -0.181 174.758 174.900 0.065 0.000 1.241 10 G CA 0.327 45.489 45.100 0.104 0.000 1.334 10 G HN 0.618 nan 8.290 nan 0.000 0.717 11 S N -0.707 115.013 115.700 0.034 0.000 2.694 11 S HA 0.745 5.215 4.470 0.000 0.000 0.286 11 S C -0.324 174.289 174.600 0.022 0.000 1.080 11 S CA -0.437 57.781 58.200 0.030 0.000 0.953 11 S CB 1.768 64.986 63.200 0.029 0.000 1.313 11 S HN 0.528 nan 8.310 nan 0.000 0.555 12 K N -0.729 119.695 120.400 0.040 0.000 2.281 12 K HA 0.273 4.593 4.320 0.000 0.000 0.242 12 K C -0.529 176.147 176.600 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 0.818 nan 8.250 nan 0.000 0.435 13 H N 1.160 120.229 119.070 -0.002 0.000 2.731 13 H HA -0.220 4.336 4.556 0.000 0.000 0.305 13 H C -1.239 174.103 175.328 0.022 0.000 1.132 13 H CA 1.460 57.512 56.048 0.006 0.000 1.148 13 H CB -0.661 29.105 29.762 0.005 0.000 1.379 13 H HN 0.663 nan 8.280 nan 0.000 0.398 14 N N 0.214 118.990 118.700 0.127 0.000 2.725 14 N HA 0.144 4.884 4.740 0.000 0.000 0.225 14 N C -2.936 172.702 175.510 0.213 0.000 1.465 14 N CA -0.641 52.514 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 0.225 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 0.291 63.376 63.100 -0.026 0.000 0.771 15 P CB 0.804 32.411 31.700 -0.156 0.000 0.864 16 H N 0.897 119.870 119.070 -0.161 0.000 3.240 16 H HA 0.314 4.870 4.556 0.000 0.000 0.326 16 H C -0.615 174.704 175.328 -0.015 0.000 1.015 16 H CA -0.256 55.762 56.048 -0.050 0.000 1.504 16 H CB 0.096 29.865 29.762 0.011 0.000 1.754 16 H HN 0.279 nan 8.280 nan 0.000 0.505 17 Y N 1.698 122.135 120.300 0.228 0.000 2.397 17 Y HA 0.212 4.762 4.550 0.000 0.000 0.335 17 Y C 1.537 177.554 175.900 0.196 0.000 1.213 17 Y CA 0.150 58.369 58.100 0.198 0.000 1.391 17 Y CB 0.774 39.336 38.460 0.170 0.000 1.293 17 Y HN 0.496 nan 8.280 nan 0.000 0.557 18 R N 1.545 122.223 120.500 0.297 0.000 1.571 18 R HA 0.662 5.002 4.340 0.000 0.000 0.103 18 R C -0.749 175.619 176.300 0.113 0.000 1.422 18 R CA -0.738 55.492 56.100 0.217 0.000 1.875 18 R CB 0.343 30.770 30.300 0.211 0.000 1.159 18 R HN 0.521 nan 8.270 nan 0.000 0.637 19 I N 0.175 120.746 120.570 0.002 0.000 3.006 19 I HA 0.309 4.479 4.170 0.000 0.000 0.306 19 I C -1.297 174.529 176.117 -0.486 0.000 1.250 19 I CA -0.973 60.228 61.300 -0.165 0.000 0.996 19 I CB 2.877 40.794 38.000 -0.139 0.000 1.261 19 I HN 0.072 nan 8.210 nan 0.000 0.442 20 V N 4.971 124.536 119.914 -0.581 0.000 2.462 20 V HA 0.319 4.439 4.120 0.000 0.000 0.288 20 V C -0.631 175.103 176.094 -0.601 0.000 1.020 20 V CA -0.538 61.184 62.300 -0.964 0.000 0.857 20 V CB 1.804 33.306 31.823 -0.535 0.000 1.013 20 V HN 0.389 nan 8.190 nan 0.000 0.431 21 V N 4.298 123.879 119.914 -0.554 0.000 2.284 21 V HA 0.750 4.870 4.120 0.000 0.000 0.274 21 V C 0.032 176.134 176.094 0.014 0.000 1.023 21 V CA 0.079 62.231 62.300 -0.246 0.000 0.808 21 V CB 1.260 32.938 31.823 -0.243 0.000 1.035 21 V HN 0.946 nan 8.190 nan 0.000 0.445 22 T N 1.785 116.367 114.554 0.047 0.000 2.733 22 T HA 0.194 4.544 4.350 0.000 0.000 0.312 22 T C -1.578 173.173 174.700 0.084 0.000 1.590 22 T CA -0.583 61.600 62.100 0.139 0.000 1.005 22 T CB 1.822 70.864 68.868 0.290 0.000 1.528 22 T HN 0.632 nan 8.240 nan 0.000 0.496 23 D N 1.608 122.057 120.400 0.082 0.000 2.520 23 D HA 0.162 4.802 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 0.694 54.730 54.000 0.060 0.000 0.877 23 D CB 1.340 42.172 40.800 0.053 0.000 1.150 23 D HN 0.713 nan 8.370 nan 0.000 0.494 24 A N 6.210 129.053 122.820 0.038 0.000 1.859 24 A HA -0.228 4.092 4.320 0.000 0.000 0.218 24 A C 1.634 179.239 177.584 0.035 0.000 1.209 24 A CA 1.201 53.257 52.037 0.030 0.000 0.639 24 A CB -0.290 18.720 19.000 0.017 0.000 0.835 24 A HN 0.745 nan 8.150 nan 0.000 0.450 25 R N 0.218 120.736 120.500 0.031 0.000 5.015 25 R HA 0.136 4.476 4.340 0.000 0.000 0.181 25 R C 0.361 176.681 176.300 0.034 0.000 2.160 25 R CA 0.153 56.270 56.100 0.029 0.000 1.752 25 R CB -0.305 30.009 30.300 0.023 0.000 1.324 25 R HN 0.478 nan 8.270 nan 0.000 0.820 26 R N 0.199 120.725 120.500 0.043 0.000 3.378 26 R HA 0.362 4.702 4.340 0.000 0.000 0.224 26 R C -0.323 176.006 176.300 0.049 0.000 1.689 26 R CA -0.951 55.175 56.100 0.044 0.000 0.985 26 R CB 0.737 31.067 30.300 0.051 0.000 1.957 26 R HN 0.017 nan 8.270 nan 0.000 0.541 27 K N 1.723 122.153 120.400 0.051 0.000 2.144 27 K HA 0.184 4.504 4.320 0.000 0.000 0.270 27 K C 0.612 177.263 176.600 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 0.491 nan 8.250 nan 0.000 0.462 28 R N 0.530 121.089 120.500 0.099 0.000 2.325 28 R HA 0.027 4.367 4.340 0.000 0.000 0.214 28 R C -0.598 175.812 176.300 0.184 0.000 0.961 28 R CA 0.590 56.773 56.100 0.138 0.000 1.086 28 R CB 0.031 30.401 30.300 0.116 0.000 1.037 28 R HN 0.489 nan 8.270 nan 0.000 0.493 29 D N 0.245 120.733 120.400 0.146 0.000 2.500 29 D HA 0.133 4.773 4.640 0.000 0.000 0.217 29 D C 0.748 177.038 176.300 -0.016 0.000 1.159 29 D CA 0.134 54.228 54.000 0.157 0.000 0.828 29 D CB 0.867 41.806 40.800 0.231 0.000 1.039 29 D HN 0.370 nan 8.370 nan 0.000 0.512 30 G N 0.438 109.221 108.800 -0.029 0.000 2.647 30 G HA2 0.068 4.028 3.960 0.000 0.000 0.271 30 G HA3 0.068 4.028 3.960 0.000 0.000 0.271 30 G C 0.348 175.039 174.900 -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 -1.442 118.776 120.400 -0.303 0.000 2.117 31 K HA 0.449 4.769 4.320 0.000 0.000 0.240 31 K C -0.652 175.731 176.600 -0.362 0.000 1.031 31 K CA -0.421 55.608 56.287 -0.429 0.000 0.909 31 K CB 0.497 32.880 32.500 -0.195 0.000 1.097 31 K HN 0.478 nan 8.250 nan 0.000 0.492 32 Y N -0.611 119.691 120.300 0.003 0.000 3.224 32 Y HA 0.363 4.913 4.550 0.000 0.000 0.301 32 Y C 0.935 176.844 175.900 0.014 0.000 1.663 32 Y CA -0.835 57.267 58.100 0.004 0.000 0.995 32 Y CB 0.440 38.897 38.460 -0.005 0.000 1.381 32 Y HN 0.340 nan 8.280 nan 0.000 0.643 33 I N -1.664 119.043 120.570 0.229 0.000 4.770 33 I HA 0.197 4.367 4.170 0.000 0.000 0.327 33 I C -0.316 175.884 176.117 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 0.359 nan 8.210 nan 0.000 0.462 34 E N 2.345 122.615 120.200 0.117 0.000 2.249 34 E HA 0.452 4.802 4.350 0.000 0.000 0.263 34 E C -0.523 176.127 176.600 0.082 0.000 0.950 34 E CA -0.646 55.807 56.400 0.089 0.000 0.827 34 E CB 1.532 31.243 29.700 0.018 0.000 1.220 34 E HN 0.028 nan 8.360 nan 0.000 0.411 35 K N 3.423 123.865 120.400 0.070 0.000 2.865 35 K HA 0.283 4.603 4.320 0.000 0.000 0.259 35 K C -1.542 175.087 176.600 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 32.261 32.500 0.077 0.000 1.344 35 K HN 0.565 nan 8.250 nan 0.000 0.558 36 I N -0.325 120.269 120.570 0.040 0.000 2.854 36 I HA 0.675 4.845 4.170 0.000 0.000 0.280 36 I C -0.354 175.792 176.117 0.048 0.000 1.482 36 I CA -0.678 60.646 61.300 0.040 0.000 0.884 36 I CB 1.393 39.426 38.000 0.054 0.000 1.600 36 I HN 0.498 nan 8.210 nan 0.000 0.585 37 G N 2.701 111.545 108.800 0.073 0.000 2.336 37 G HA2 0.399 4.359 3.960 0.000 0.000 0.300 37 G HA3 0.399 4.359 3.960 0.000 0.000 0.300 37 G C -1.705 173.367 174.900 0.287 0.000 1.375 37 G CA -0.216 44.977 45.100 0.154 0.000 0.885 37 G HN 0.931 nan 8.290 nan 0.000 0.599 38 Y N -2.444 117.880 120.300 0.040 0.000 2.955 38 Y HA 0.808 5.358 4.550 0.000 0.000 0.330 38 Y C -2.069 173.939 175.900 0.180 0.000 1.480 38 Y CA -1.695 56.471 58.100 0.110 0.000 1.096 38 Y CB 1.370 39.895 38.460 0.110 0.000 1.828 38 Y HN 1.566 nan 8.280 nan 0.000 0.428 39 Y N 1.498 121.585 120.300 -0.356 0.000 2.465 39 Y HA 0.359 4.909 4.550 0.000 0.000 0.323 39 Y C -2.188 173.579 175.900 -0.221 0.000 1.191 39 Y CA -1.779 56.065 58.100 -0.427 0.000 1.082 39 Y CB 2.001 40.370 38.460 -0.152 0.000 1.334 39 Y HN 0.754 nan 8.280 nan 0.000 0.449 40 D N 7.825 127.836 120.400 -0.648 0.000 2.485 40 D HA 0.426 5.066 4.640 0.000 0.000 0.256 40 D C -2.173 173.614 176.300 -0.855 0.000 1.141 40 D CA -2.473 51.211 54.000 -0.526 0.000 0.942 40 D CB 1.522 42.299 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 1.409 178.516 177.300 -0.323 0.000 1.163 41 P CA 1.083 63.712 63.100 -0.786 0.000 0.894 41 P CB 0.258 31.699 31.700 -0.432 0.000 0.791 42 R N -0.241 120.083 120.500 -0.294 0.000 2.174 42 R HA -0.172 4.168 4.340 0.000 0.000 0.253 42 R C 0.807 177.051 176.300 -0.094 0.000 1.165 42 R CA 0.973 56.993 56.100 -0.133 0.000 0.984 42 R CB -1.337 28.914 30.300 -0.081 0.000 0.873 42 R HN 0.324 nan 8.270 nan 0.000 0.456 43 K N 0.534 120.870 120.400 -0.106 0.000 5.393 43 K HA -0.222 4.098 4.320 0.000 0.000 0.381 43 K C -0.002 176.530 176.600 -0.113 0.000 1.015 43 K CA 1.009 57.219 56.287 -0.128 0.000 1.190 43 K CB -0.648 31.765 32.500 -0.145 0.000 1.752 43 K HN 0.562 nan 8.250 nan 0.000 0.409 44 T N -2.672 111.831 114.554 -0.085 0.000 3.507 44 T HA 0.040 4.390 4.350 0.000 0.000 0.280 44 T C 0.773 175.444 174.700 -0.047 0.000 0.976 44 T CA 0.364 62.430 62.100 -0.058 0.000 1.096 44 T CB -0.031 68.824 68.868 -0.021 0.000 1.168 44 T HN 0.528 nan 8.240 nan 0.000 0.463 45 T N 1.777 116.324 114.554 -0.012 0.000 2.882 45 T HA 0.458 4.808 4.350 0.000 0.000 0.287 45 T C -1.403 173.296 174.700 -0.003 0.000 1.014 45 T CA -1.331 60.776 62.100 0.013 0.000 1.049 45 T CB 0.913 69.817 68.868 0.061 0.000 1.001 45 T HN 0.077 nan 8.240 nan 0.000 0.525 46 P HA 0.024 nan 4.420 nan 0.000 0.228 46 P C -0.063 177.299 177.300 0.103 0.000 1.151 46 P CA 0.688 63.798 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 -0.622 119.874 120.400 0.160 0.000 2.185 47 D HA 0.256 4.896 4.640 0.000 0.000 0.247 47 D C 0.385 176.928 176.300 0.405 0.000 1.027 47 D CA -0.744 53.429 54.000 0.288 0.000 0.861 47 D CB 0.790 41.732 40.800 0.237 0.000 1.202 47 D HN 0.082 nan 8.370 nan 0.000 0.453 48 W N 3.678 125.025 121.300 0.078 0.000 1.979 48 W HA 0.196 4.856 4.660 0.000 0.000 0.149 48 W C -1.915 174.464 176.519 -0.233 0.000 0.720 48 W CA -0.225 57.083 57.345 -0.062 0.000 0.929 48 W CB -0.386 29.046 29.460 -0.046 0.000 0.623 48 W HN 0.342 nan 8.180 nan 0.000 0.659 49 L N 2.942 123.881 121.223 -0.473 0.000 2.388 49 L HA 0.785 5.125 4.340 0.000 0.000 0.264 49 L C -0.713 176.217 176.870 0.101 0.000 0.998 49 L CA -0.820 53.718 54.840 -0.503 0.000 0.817 49 L CB 2.037 43.521 42.059 -0.960 0.000 1.338 49 L HN 0.035 nan 8.230 nan 0.000 0.414 50 K N 3.419 124.004 120.400 0.308 0.000 2.656 50 K HA 0.487 4.807 4.320 0.000 0.000 0.253 50 K C -1.297 175.399 176.600 0.160 0.000 1.002 50 K CA -0.492 55.943 56.287 0.247 0.000 0.880 50 K CB 1.607 34.250 32.500 0.238 0.000 1.232 50 K HN 0.484 nan 8.250 nan 0.000 0.456 51 V N 1.456 121.415 119.914 0.075 0.000 2.806 51 V HA 0.033 4.153 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 0.908 63.238 62.300 0.050 0.000 1.137 51 V CB -0.472 31.371 31.823 0.034 0.000 0.865 51 V HN 1.080 nan 8.190 nan 0.000 0.482 52 D N 0.793 121.202 120.400 0.016 0.000 3.620 52 D HA -0.151 4.489 4.640 0.000 0.000 0.237 52 D C 0.430 176.730 176.300 -0.000 0.000 1.111 52 D CA 0.694 54.695 54.000 0.002 0.000 1.070 52 D CB -0.424 40.385 40.800 0.015 0.000 0.891 52 D HN 0.459 nan 8.370 nan 0.000 0.412 53 V N 0.762 120.644 119.914 -0.054 0.000 3.478 53 V HA 0.177 4.297 4.120 0.000 0.000 0.323 53 V C 1.752 177.825 176.094 -0.034 0.000 1.241 53 V CA 0.877 63.143 62.300 -0.057 0.000 1.274 53 V CB 0.261 31.935 31.823 -0.247 0.000 1.115 53 V HN 0.421 nan 8.190 nan 0.000 0.424 54 E N 1.504 121.696 120.200 -0.013 0.000 2.209 54 E HA -0.172 4.178 4.350 0.000 0.000 0.196 54 E C 2.069 178.667 176.600 -0.004 0.000 0.993 54 E CA 1.336 57.726 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 -0.838 119.700 120.500 0.064 0.000 2.437 55 R HA 0.331 4.671 4.340 0.000 0.000 0.257 55 R C 0.082 176.441 176.300 0.099 0.000 0.927 55 R CA 0.625 56.764 56.100 0.064 0.000 1.078 55 R CB 0.579 31.007 30.300 0.213 0.000 1.161 55 R HN 0.069 nan 8.270 nan 0.000 0.529 56 A N 1.280 124.236 122.820 0.227 0.000 2.958 56 A HA 0.134 4.454 4.320 0.000 0.000 0.247 56 A C 0.991 178.597 177.584 0.037 0.000 1.679 56 A CA 0.255 52.525 52.037 0.389 0.000 1.345 56 A CB -0.304 18.853 19.000 0.262 0.000 1.013 56 A HN 0.166 nan 8.150 nan 0.000 0.641 57 R N -1.871 118.450 120.500 -0.298 0.000 2.580 57 R HA 0.092 4.432 4.340 0.000 0.000 0.285 57 R C -0.229 175.845 176.300 -0.375 0.000 0.947 57 R CA 0.060 56.020 56.100 -0.232 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 -0.254 119.466 120.300 -0.968 0.000 2.801 58 Y HA 0.144 4.694 4.550 0.000 0.000 0.318 58 Y C 0.342 175.745 175.900 -0.828 0.000 1.073 58 Y CA -0.365 57.233 58.100 -0.837 0.000 1.360 58 Y CB 0.163 38.146 38.460 -0.794 0.000 1.220 58 Y HN 0.079 nan 8.280 nan 0.000 0.536 59 W N -1.362 119.900 121.300 -0.063 0.000 3.103 59 W HA 0.111 4.771 4.660 0.000 0.000 0.258 59 W C 1.514 177.967 176.519 -0.110 0.000 1.001 59 W CA -0.067 57.241 57.345 -0.062 0.000 1.940 59 W CB -0.234 29.220 29.460 -0.010 0.000 1.116 59 W HN -0.142 nan 8.180 nan 0.000 0.600 60 L N 0.984 122.280 121.223 0.121 0.000 2.191 60 L HA -0.194 4.146 4.340 0.000 0.000 0.212 60 L C 2.631 179.455 176.870 -0.077 0.000 1.103 60 L CA 1.294 56.152 54.840 0.030 0.000 0.769 60 L CB -0.747 41.331 42.059 0.032 0.000 0.908 60 L HN 0.096 nan 8.230 nan 0.000 0.438 61 S N -0.076 115.505 115.700 -0.198 0.000 2.383 61 S HA -0.144 4.326 4.470 0.000 0.000 0.229 61 S C 1.593 176.000 174.600 -0.323 0.000 1.030 61 S CA 1.820 59.825 58.200 -0.326 0.000 1.002 61 S CB -0.004 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 -4.017 115.714 119.914 -0.305 0.000 3.502 62 V HA 0.700 4.820 4.120 0.000 0.000 0.288 62 V C 1.081 177.148 176.094 -0.044 0.000 1.461 62 V CA 0.429 62.624 62.300 -0.175 0.000 1.029 62 V CB -0.039 31.674 31.823 -0.183 0.000 0.843 62 V HN 0.601 nan 8.190 nan 0.000 0.438 63 G N 0.204 108.999 108.800 -0.008 0.000 2.155 63 G HA2 0.179 4.139 3.960 0.000 0.000 0.130 63 G HA3 0.179 4.139 3.960 0.000 0.000 0.130 63 G C 0.149 175.086 174.900 0.063 0.000 1.027 63 G CA -0.032 45.085 45.100 0.027 0.000 0.705 63 G HN 1.488 nan 8.290 nan 0.000 0.496 64 A N 0.219 123.114 122.820 0.126 0.000 2.279 64 A HA 0.802 5.122 4.320 0.000 0.000 0.306 64 A C 0.074 177.701 177.584 0.072 0.000 1.300 64 A CA 0.071 52.178 52.037 0.117 0.000 0.925 64 A CB 0.658 19.795 19.000 0.228 0.000 1.152 64 A HN 0.313 nan 8.150 nan 0.000 0.544 65 Q N 2.990 122.794 119.800 0.007 0.000 2.345 65 Q HA 0.507 4.847 4.340 0.000 0.000 0.268 65 Q C -2.107 173.856 176.000 -0.061 0.000 1.054 65 Q CA -1.651 54.145 55.803 -0.012 0.000 0.835 65 Q CB 2.551 31.287 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 -0.602 176.647 177.300 -0.086 0.000 1.419 66 P CA 0.122 63.158 63.100 -0.105 0.000 0.842 66 P CB 0.530 32.165 31.700 -0.108 0.000 2.041 67 T N -1.632 112.867 114.554 -0.091 0.000 2.792 67 T HA 0.154 4.504 4.350 0.000 0.000 0.303 67 T C 0.349 174.997 174.700 -0.086 0.000 1.310 67 T CA -0.455 61.596 62.100 -0.081 0.000 1.007 67 T CB 0.883 69.698 68.868 -0.089 0.000 1.335 67 T HN 0.152 nan 8.240 nan 0.000 0.504 68 D N 0.680 121.035 120.400 -0.076 0.000 2.221 68 D HA -0.075 4.565 4.640 0.000 0.000 0.204 68 D C 1.567 177.807 176.300 -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 0.442 nan 8.370 nan 0.000 0.475 69 T N 0.345 114.826 114.554 -0.122 0.000 3.010 69 T HA 0.117 4.467 4.350 0.000 0.000 0.252 69 T C 2.097 176.674 174.700 -0.204 0.000 1.047 69 T CA 0.676 62.676 62.100 -0.167 0.000 1.140 69 T CB 0.097 68.849 68.868 -0.194 0.000 0.885 69 T HN 0.123 nan 8.240 nan 0.000 0.464 70 A N 2.002 124.713 122.820 -0.182 0.000 1.859 70 A HA -0.102 4.218 4.320 0.000 0.000 0.217 70 A C 1.927 179.402 177.584 -0.182 0.000 1.198 70 A CA 1.505 53.429 52.037 -0.190 0.000 0.629 70 A CB -0.445 18.459 19.000 -0.159 0.000 0.830 70 A HN 0.348 nan 8.150 nan 0.000 0.446 71 R N -0.289 120.127 120.500 -0.140 0.000 4.394 71 R HA 0.274 4.614 4.340 0.000 0.000 0.257 71 R C 1.314 177.539 176.300 -0.125 0.000 1.727 71 R CA 0.075 56.103 56.100 -0.119 0.000 1.497 71 R CB -0.400 29.851 30.300 -0.083 0.000 1.406 71 R HN 0.557 nan 8.270 nan 0.000 0.745 72 R N 0.144 120.549 120.500 -0.158 0.000 2.062 72 R HA 0.077 4.417 4.340 0.000 0.000 0.226 72 R C 0.352 176.584 176.300 -0.114 0.000 1.125 72 R CA 1.306 57.323 56.100 -0.139 0.000 0.966 72 R CB 0.276 30.471 30.300 -0.174 0.000 0.861 72 R HN 0.390 nan 8.270 nan 0.000 0.433 73 L N 0.922 122.062 121.223 -0.137 0.000 3.443 73 L HA 0.214 4.554 4.340 0.000 0.000 0.339 73 L C 0.139 176.943 176.870 -0.111 0.000 1.326 73 L CA -0.298 54.488 54.840 -0.089 0.000 0.920 73 L CB 1.206 43.258 42.059 -0.011 0.000 1.364 73 L HN 0.139 nan 8.230 nan 0.000 0.612 74 L N -0.068 121.083 121.223 -0.119 0.000 2.610 74 L HA 0.066 4.406 4.340 0.000 0.000 0.232 74 L C 0.622 177.469 176.870 -0.039 0.000 1.149 74 L CA 0.789 55.594 54.840 -0.058 0.000 0.872 74 L CB -0.364 41.681 42.059 -0.022 0.000 0.992 74 L HN 0.336 nan 8.230 nan 0.000 0.447 75 R N -0.442 119.956 120.500 -0.170 0.000 2.627 75 R HA 0.175 4.515 4.340 0.000 0.000 0.251 75 R C 0.204 176.384 176.300 -0.200 0.000 1.524 75 R CA 0.028 55.896 56.100 -0.386 0.000 1.606 75 R CB 0.740 30.656 30.300 -0.640 0.000 1.396 75 R HN 0.125 nan 8.270 nan 0.000 0.724 76 Q N -0.282 119.482 119.800 -0.060 0.000 2.419 76 Q HA 0.362 4.702 4.340 0.000 0.000 0.187 76 Q C 0.145 176.189 176.000 0.074 0.000 0.686 76 Q CA 0.433 56.237 55.803 0.003 0.000 0.897 76 Q CB 0.546 29.304 28.738 0.034 0.000 1.263 76 Q HN 0.336 nan 8.270 nan 0.000 0.457 77 A N 0.422 123.325 122.820 0.139 0.000 2.896 77 A HA 0.583 4.903 4.320 0.000 0.000 0.232 77 A C 0.709 178.395 177.584 0.170 0.000 1.809 77 A CA 0.208 52.364 52.037 0.198 0.000 0.855 77 A CB -0.809 18.412 19.000 0.369 0.000 1.773 77 A HN 0.408 nan 8.150 nan 0.000 0.644 78 G N -1.100 107.813 108.800 0.188 0.000 2.852 78 G HA2 0.408 4.368 3.960 0.000 0.000 0.280 78 G HA3 0.408 4.368 3.960 0.000 0.000 0.280 78 G C 0.073 175.060 174.900 0.145 0.000 0.731 78 G CA 0.461 45.655 45.100 0.158 0.000 2.037 78 G HN 0.560 nan 8.290 nan 0.000 0.560 79 V N 0.998 121.030 119.914 0.197 0.000 3.229 79 V HA 0.303 4.423 4.120 0.000 0.000 0.239 79 V C -0.126 176.125 176.094 0.263 0.000 1.390 79 V CA 0.112 62.551 62.300 0.231 0.000 1.231 79 V CB 0.061 32.076 31.823 0.321 0.000 1.025 79 V HN 0.361 nan 8.190 nan 0.000 0.461 80 F N 1.565 121.532 119.950 0.027 0.000 2.310 80 F HA 0.551 5.078 4.527 0.000 0.000 0.365 80 F C 1.201 177.018 175.800 0.029 0.000 1.080 80 F CA -1.085 56.931 58.000 0.027 0.000 1.187 80 F CB 0.972 39.986 39.000 0.023 0.000 1.465 80 F HN -0.143 nan 8.300 nan 0.000 0.496 81 R N 1.813 122.367 120.500 0.090 0.000 2.091 81 R HA -0.128 4.212 4.340 0.000 0.000 0.238 81 R C 0.723 177.069 176.300 0.077 0.000 1.136 81 R CA 1.587 57.730 56.100 0.071 0.000 0.959 81 R CB -0.049 30.268 30.300 0.029 0.000 0.856 81 R HN 0.652 nan 8.270 nan 0.000 0.437 82 Q N 0.494 120.333 119.800 0.065 0.000 2.842 82 Q HA 0.245 4.585 4.340 0.000 0.000 0.323 82 Q C -1.005 175.073 176.000 0.130 0.000 1.111 82 Q CA -0.411 55.435 55.803 0.071 0.000 1.047 82 Q CB 0.939 29.694 28.738 0.029 0.000 1.280 82 Q HN 0.198 nan 8.270 nan 0.000 0.475 83 E N 0.000 120.305 120.200 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