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 2zv3_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKMVVVIRND LGMGKGKMVA QGGHAIIEAF LDAKRKNPRA VDEWLREGQK DATA SEQUENCE KVVVKVNSEK ELIDIYNKAR SEGLPCSIIR DAGXXXXXPG TLTAVAIGPE DATA SEQUENCE KDEKIDKITG HLKLL 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 0.000 176.497 176.300 0.328 0.000 1.140 1 M CA 0.000 55.419 55.300 0.198 0.000 0.988 1 M CB 0.000 32.758 32.600 0.263 0.000 1.302 2 K N 1.997 122.520 120.400 0.205 0.000 2.548 2 K HA 0.891 5.211 4.320 0.000 0.000 0.282 2 K C -1.520 175.083 176.600 0.006 0.000 1.006 2 K CA -1.018 55.422 56.287 0.255 0.000 0.892 2 K CB 3.263 35.869 32.500 0.177 0.000 1.499 2 K HN 0.628 nan 8.250 nan 0.000 0.433 3 M N 2.456 122.099 119.600 0.072 0.000 2.253 3 M HA 0.336 4.816 4.480 0.000 0.000 0.314 3 M C -1.775 174.538 176.300 0.021 0.000 1.019 3 M CA -0.875 54.381 55.300 -0.074 0.000 0.932 3 M CB 1.987 34.488 32.600 -0.164 0.000 1.606 3 M HN 0.525 nan 8.290 nan 0.000 0.430 4 V N 5.523 125.430 119.914 -0.012 0.000 2.427 4 V HA 0.447 4.567 4.120 0.000 0.000 0.286 4 V C -0.444 175.654 176.094 0.007 0.000 1.034 4 V CA -0.661 61.642 62.300 0.005 0.000 0.893 4 V CB 1.549 33.364 31.823 -0.012 0.000 0.982 4 V HN 0.670 nan 8.190 nan 0.000 0.452 5 V N 5.828 125.754 119.914 0.020 0.000 2.384 5 V HA 0.407 4.527 4.120 0.000 0.000 0.287 5 V C -0.124 175.980 176.094 0.017 0.000 1.020 5 V CA -0.571 61.743 62.300 0.024 0.000 0.850 5 V CB 1.813 33.655 31.823 0.032 0.000 0.987 5 V HN 0.622 nan 8.190 nan 0.000 0.436 6 V N 6.226 126.153 119.914 0.021 0.000 2.394 6 V HA 0.509 4.629 4.120 0.000 0.000 0.282 6 V C -0.151 175.954 176.094 0.020 0.000 1.031 6 V CA -0.454 61.856 62.300 0.016 0.000 0.881 6 V CB 1.486 33.323 31.823 0.023 0.000 0.982 6 V HN 0.563 nan 8.190 nan 0.000 0.451 7 I N 4.530 125.107 120.570 0.012 0.000 2.509 7 I HA 0.520 4.690 4.170 0.000 0.000 0.293 7 I C 0.205 176.328 176.117 0.011 0.000 1.020 7 I CA -0.951 60.356 61.300 0.012 0.000 1.088 7 I CB 2.001 40.006 38.000 0.008 0.000 1.267 7 I HN 0.493 nan 8.210 nan 0.000 0.430 8 R N 3.315 123.822 120.500 0.012 0.000 2.401 8 R HA 0.082 4.422 4.340 0.000 0.000 0.299 8 R C 0.367 176.672 176.300 0.009 0.000 1.064 8 R CA 0.007 56.114 56.100 0.011 0.000 1.000 8 R CB 0.115 30.421 30.300 0.010 0.000 0.973 8 R HN 0.523 nan 8.270 nan 0.000 0.438 9 N N 1.095 119.800 118.700 0.008 0.000 2.187 9 N HA -0.040 4.700 4.740 0.000 0.000 0.212 9 N C -0.168 175.346 175.510 0.007 0.000 1.152 9 N CA 0.032 53.086 53.050 0.007 0.000 0.872 9 N CB 0.547 39.038 38.487 0.006 0.000 1.025 9 N HN 0.520 nan 8.380 nan 0.000 0.514 10 D N -0.660 119.745 120.400 0.008 0.000 2.395 10 D HA 0.032 4.672 4.640 0.000 0.000 0.213 10 D C 0.935 177.238 176.300 0.006 0.000 1.110 10 D CA -0.005 53.999 54.000 0.007 0.000 0.835 10 D CB 0.066 40.871 40.800 0.009 0.000 0.965 10 D HN 0.288 nan 8.370 nan 0.000 0.505 11 L N -0.163 121.064 121.223 0.006 0.000 2.616 11 L HA 0.308 4.648 4.340 0.000 0.000 0.229 11 L C 1.434 178.307 176.870 0.005 0.000 1.110 11 L CA 0.350 55.194 54.840 0.005 0.000 0.884 11 L CB 0.185 42.248 42.059 0.006 0.000 1.115 11 L HN 0.177 nan 8.230 nan 0.000 0.481 12 G N 1.072 109.875 108.800 0.005 0.000 2.198 12 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 12 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 12 G C 0.315 175.218 174.900 0.004 0.000 1.025 12 G CA 0.022 45.124 45.100 0.004 0.000 0.769 12 G HN 0.261 nan 8.290 nan 0.000 0.507 13 M N 0.818 120.421 119.600 0.004 0.000 2.239 13 M HA 0.380 4.860 4.480 0.000 0.000 0.348 13 M C 1.495 177.796 176.300 0.002 0.000 1.239 13 M CA 0.677 55.979 55.300 0.004 0.000 1.114 13 M CB 0.404 33.007 32.600 0.005 0.000 1.641 13 M HN 0.276 nan 8.290 nan 0.000 0.453 14 G N 2.349 111.150 108.800 0.001 0.000 2.653 14 G HA2 0.123 4.083 3.960 0.000 0.000 0.265 14 G HA3 0.123 4.083 3.960 0.000 0.000 0.265 14 G C 0.510 175.407 174.900 -0.004 0.000 1.237 14 G CA -0.530 44.569 45.100 -0.001 0.000 0.946 14 G HN 0.818 nan 8.290 nan 0.000 0.522 15 K N -0.089 120.308 120.400 -0.005 0.000 2.026 15 K HA -0.070 4.250 4.320 0.000 0.000 0.208 15 K C 2.708 179.300 176.600 -0.013 0.000 1.048 15 K CA 1.258 57.540 56.287 -0.008 0.000 0.929 15 K CB -0.381 32.114 32.500 -0.008 0.000 0.713 15 K HN 0.483 nan 8.250 nan 0.000 0.439 16 G N 2.130 110.923 108.800 -0.013 0.000 2.442 16 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 16 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 16 G C 1.565 176.451 174.900 -0.022 0.000 1.141 16 G CA 0.631 45.720 45.100 -0.018 0.000 0.763 16 G HN 0.093 nan 8.290 nan 0.000 0.554 17 K N 0.173 120.566 120.400 -0.013 0.000 2.097 17 K HA 0.083 4.403 4.320 0.000 0.000 0.205 17 K C 2.595 179.185 176.600 -0.017 0.000 1.050 17 K CA 0.836 57.117 56.287 -0.009 0.000 0.938 17 K CB -0.367 32.135 32.500 0.003 0.000 0.718 17 K HN 0.351 nan 8.250 nan 0.000 0.442 18 M N 0.250 119.841 119.600 -0.016 0.000 2.086 18 M HA -0.167 4.313 4.480 0.000 0.000 0.261 18 M C 2.261 178.540 176.300 -0.035 0.000 1.067 18 M CA 1.276 56.566 55.300 -0.016 0.000 1.116 18 M CB -0.375 32.219 32.600 -0.010 0.000 1.348 18 M HN -0.143 nan 8.290 nan 0.000 0.407 19 V N 0.706 120.595 119.914 -0.042 0.000 2.287 19 V HA -0.286 3.834 4.120 0.000 0.000 0.248 19 V C 2.707 178.732 176.094 -0.113 0.000 1.053 19 V CA 2.120 64.384 62.300 -0.059 0.000 1.027 19 V CB -1.361 30.433 31.823 -0.049 0.000 0.646 19 V HN 0.525 nan 8.190 nan 0.000 0.447 20 A N -0.562 122.174 122.820 -0.140 0.000 1.865 20 A HA -0.267 4.053 4.320 0.000 0.000 0.217 20 A C 2.193 179.491 177.584 -0.477 0.000 1.191 20 A CA 1.896 53.758 52.037 -0.292 0.000 0.623 20 A CB -0.575 18.317 19.000 -0.180 0.000 0.826 20 A HN 0.552 nan 8.150 nan 0.000 0.444 21 Q N -0.639 119.049 119.800 -0.186 0.000 2.050 21 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 21 Q C 2.245 178.227 176.000 -0.030 0.000 0.980 21 Q CA 1.696 57.485 55.803 -0.023 0.000 0.840 21 Q CB -1.104 27.660 28.738 0.044 0.000 0.898 21 Q HN 0.668 nan 8.270 nan 0.000 0.424 22 G N 0.526 109.297 108.800 -0.048 0.000 2.422 22 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 22 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 22 G C 1.512 176.397 174.900 -0.026 0.000 1.146 22 G CA 0.952 46.042 45.100 -0.016 0.000 0.769 22 G HN 0.489 nan 8.290 nan 0.000 0.547 23 G N -0.008 108.730 108.800 -0.103 0.000 2.418 23 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 23 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 23 G C 1.623 176.503 174.900 -0.033 0.000 1.158 23 G CA 1.123 46.163 45.100 -0.099 0.000 0.771 23 G HN 0.467 nan 8.290 nan 0.000 0.545 24 H N 1.036 120.117 119.070 0.019 0.000 2.321 24 H HA 0.002 4.558 4.556 0.000 0.000 0.300 24 H C 2.974 178.322 175.328 0.033 0.000 1.087 24 H CA 1.278 57.339 56.048 0.023 0.000 1.319 24 H CB -0.877 28.893 29.762 0.014 0.000 1.379 24 H HN 0.369 nan 8.280 nan 0.000 0.501 25 A N 1.168 124.082 122.820 0.158 0.000 1.908 25 A HA -0.142 4.178 4.320 0.000 0.000 0.218 25 A C 2.742 180.383 177.584 0.096 0.000 1.181 25 A CA 1.493 53.595 52.037 0.108 0.000 0.627 25 A CB -0.891 18.157 19.000 0.081 0.000 0.818 25 A HN 0.302 nan 8.150 nan 0.000 0.445 26 I N -0.470 120.148 120.570 0.080 0.000 2.099 26 I HA -0.266 3.904 4.170 0.000 0.000 0.239 26 I C 2.477 178.666 176.117 0.121 0.000 1.066 26 I CA 1.802 63.151 61.300 0.082 0.000 1.324 26 I CB -0.297 37.741 38.000 0.063 0.000 1.037 26 I HN 0.510 nan 8.210 nan 0.000 0.401 27 I N 0.712 121.348 120.570 0.111 0.000 2.163 27 I HA -0.303 3.867 4.170 0.000 0.000 0.243 27 I C 2.549 178.796 176.117 0.217 0.000 1.085 27 I CA 1.716 63.109 61.300 0.154 0.000 1.347 27 I CB -0.203 37.867 38.000 0.116 0.000 1.044 27 I HN 0.264 nan 8.210 nan 0.000 0.408 28 E N 1.404 121.695 120.200 0.153 0.000 2.023 28 E HA -0.250 4.100 4.350 0.000 0.000 0.196 28 E C 2.267 178.932 176.600 0.108 0.000 1.003 28 E CA 1.636 58.109 56.400 0.122 0.000 0.809 28 E CB -0.632 29.127 29.700 0.098 0.000 0.755 28 E HN 0.674 nan 8.360 nan 0.000 0.449 29 A N 0.905 123.784 122.820 0.098 0.000 1.940 29 A HA -0.181 4.139 4.320 0.000 0.000 0.219 29 A C 2.090 179.689 177.584 0.025 0.000 1.176 29 A CA 1.378 53.442 52.037 0.044 0.000 0.631 29 A CB -0.826 18.184 19.000 0.018 0.000 0.814 29 A HN 0.295 nan 8.150 nan 0.000 0.446 30 F N 0.493 120.405 119.950 -0.064 0.000 2.102 30 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 30 F C 1.851 177.635 175.800 -0.028 0.000 1.105 30 F CA 1.840 59.797 58.000 -0.071 0.000 1.239 30 F CB -0.242 38.764 39.000 0.009 0.000 0.991 30 F HN 0.140 nan 8.300 nan 0.000 0.474 31 L N -0.024 121.210 121.223 0.018 0.000 2.109 31 L HA -0.190 4.150 4.340 0.000 0.000 0.207 31 L C 2.369 179.164 176.870 -0.125 0.000 1.086 31 L CA 1.578 56.358 54.840 -0.100 0.000 0.760 31 L CB -0.868 41.230 42.059 0.066 0.000 0.910 31 L HN 0.252 nan 8.230 nan 0.000 0.437 32 D N 0.389 120.750 120.400 -0.064 0.000 2.178 32 D HA -0.177 4.463 4.640 0.000 0.000 0.201 32 D C 2.011 178.243 176.300 -0.114 0.000 0.980 32 D CA 1.350 55.312 54.000 -0.063 0.000 0.842 32 D CB 0.469 41.254 40.800 -0.024 0.000 0.948 32 D HN 0.322 nan 8.370 nan 0.000 0.472 33 A N 0.616 123.334 122.820 -0.171 0.000 1.930 33 A HA -0.092 4.228 4.320 0.000 0.000 0.215 33 A C 2.123 179.563 177.584 -0.240 0.000 1.176 33 A CA 1.163 53.077 52.037 -0.205 0.000 0.632 33 A CB -0.328 18.521 19.000 -0.253 0.000 0.819 33 A HN 0.055 nan 8.150 nan 0.000 0.445 34 K N 0.819 121.003 120.400 -0.360 0.000 2.281 34 K HA -0.166 4.154 4.320 0.000 0.000 0.203 34 K C 2.016 178.508 176.600 -0.180 0.000 1.046 34 K CA 1.801 57.882 56.287 -0.343 0.000 0.938 34 K CB -0.209 32.001 32.500 -0.484 0.000 0.737 34 K HN 0.721 nan 8.250 nan 0.000 0.458 35 R N -1.106 119.311 120.500 -0.139 0.000 2.123 35 R HA 0.126 4.466 4.340 0.000 0.000 0.209 35 R C 1.846 178.102 176.300 -0.072 0.000 1.078 35 R CA 0.352 56.400 56.100 -0.086 0.000 1.028 35 R CB -0.323 29.938 30.300 -0.065 0.000 0.939 35 R HN -0.049 nan 8.270 nan 0.000 0.463 36 K N 1.118 121.470 120.400 -0.080 0.000 1.984 36 K HA -0.018 4.302 4.320 0.000 0.000 0.209 36 K C 0.132 176.695 176.600 -0.062 0.000 1.046 36 K CA 1.495 57.742 56.287 -0.066 0.000 0.934 36 K CB -0.062 32.395 32.500 -0.072 0.000 0.717 36 K HN 0.206 nan 8.250 nan 0.000 0.438 37 N N 0.676 119.331 118.700 -0.076 0.000 2.844 37 N HA 0.144 4.884 4.740 0.000 0.000 0.268 37 N C -2.487 172.983 175.510 -0.067 0.000 1.574 37 N CA -1.014 51.999 53.050 -0.061 0.000 0.838 37 N CB 1.680 40.134 38.487 -0.055 0.000 1.177 37 N HN -0.103 nan 8.380 nan 0.000 0.495 38 P HA -0.194 nan 4.420 nan 0.000 0.231 38 P C 1.241 178.524 177.300 -0.029 0.000 1.154 38 P CA 0.833 63.895 63.100 -0.064 0.000 0.762 38 P CB 0.268 31.938 31.700 -0.050 0.000 0.790 39 R N -0.103 120.388 120.500 -0.015 0.000 2.087 39 R HA 0.169 4.509 4.340 0.000 0.000 0.216 39 R C 1.920 178.240 176.300 0.032 0.000 1.114 39 R CA 1.298 57.404 56.100 0.011 0.000 1.002 39 R CB -0.919 29.385 30.300 0.007 0.000 0.903 39 R HN 0.035 nan 8.270 nan 0.000 0.445 40 A N 0.965 123.795 122.820 0.016 0.000 2.032 40 A HA -0.111 4.209 4.320 0.000 0.000 0.221 40 A C 2.288 179.935 177.584 0.106 0.000 1.165 40 A CA 1.647 53.708 52.037 0.040 0.000 0.645 40 A CB -0.535 18.457 19.000 -0.014 0.000 0.807 40 A HN 0.170 nan 8.150 nan 0.000 0.453 41 V N 0.471 120.432 119.914 0.078 0.000 2.261 41 V HA -0.256 3.864 4.120 0.000 0.000 0.246 41 V C 2.178 178.452 176.094 0.300 0.000 1.047 41 V CA 2.312 64.721 62.300 0.183 0.000 1.015 41 V CB -0.689 31.154 31.823 0.033 0.000 0.642 41 V HN 0.553 nan 8.190 nan 0.000 0.446 42 D N -0.460 120.044 120.400 0.174 0.000 2.149 42 D HA -0.161 4.479 4.640 0.000 0.000 0.201 42 D C 2.181 178.561 176.300 0.133 0.000 0.972 42 D CA 1.335 55.419 54.000 0.140 0.000 0.835 42 D CB -0.086 40.765 40.800 0.085 0.000 0.966 42 D HN 0.480 nan 8.370 nan 0.000 0.476 43 E N 0.377 120.659 120.200 0.137 0.000 2.118 43 E HA -0.189 4.161 4.350 0.000 0.000 0.195 43 E C 1.838 178.547 176.600 0.182 0.000 0.992 43 E CA 1.046 57.520 56.400 0.124 0.000 0.804 43 E CB -0.371 29.393 29.700 0.105 0.000 0.741 43 E HN 0.380 nan 8.360 nan 0.000 0.458 44 W N 0.288 121.609 121.300 0.035 0.000 2.441 44 W HA 0.053 4.713 4.660 0.000 0.000 0.302 44 W C 1.642 178.192 176.519 0.051 0.000 1.191 44 W CA 1.221 58.593 57.345 0.045 0.000 1.327 44 W CB -0.370 29.127 29.460 0.062 0.000 1.128 44 W HN 0.084 nan 8.180 nan 0.000 0.522 45 L N 0.705 121.927 121.223 -0.002 0.000 2.141 45 L HA -0.106 4.234 4.340 0.000 0.000 0.209 45 L C 2.235 179.004 176.870 -0.169 0.000 1.094 45 L CA 1.296 56.003 54.840 -0.221 0.000 0.763 45 L CB -0.754 41.307 42.059 0.003 0.000 0.908 45 L HN -0.102 nan 8.230 nan 0.000 0.437 46 R N 0.182 120.643 120.500 -0.064 0.000 2.313 46 R HA 0.033 4.373 4.340 0.000 0.000 0.199 46 R C 0.306 176.569 176.300 -0.061 0.000 0.958 46 R CA 0.307 56.378 56.100 -0.049 0.000 1.047 46 R CB 0.076 30.373 30.300 -0.005 0.000 0.955 46 R HN 0.416 nan 8.270 nan 0.000 0.481 47 E N -0.212 119.929 120.200 -0.098 0.000 3.157 47 E HA 0.163 4.513 4.350 0.000 0.000 0.203 47 E C 0.249 176.764 176.600 -0.141 0.000 0.982 47 E CA -0.029 56.323 56.400 -0.079 0.000 1.217 47 E CB 1.418 31.109 29.700 -0.016 0.000 1.123 47 E HN 0.385 nan 8.360 nan 0.000 0.457 48 G N 2.805 111.483 108.800 -0.204 0.000 2.176 48 G HA2 -0.439 3.521 3.960 0.000 0.000 0.253 48 G HA3 -0.439 3.521 3.960 0.000 0.000 0.253 48 G C 0.550 175.197 174.900 -0.421 0.000 0.979 48 G CA 0.328 45.288 45.100 -0.233 0.000 0.641 48 G HN 0.505 nan 8.290 nan 0.000 0.530 49 Q N -0.596 118.743 119.800 -0.769 0.000 2.411 49 Q HA -0.299 4.041 4.340 0.000 0.000 0.305 49 Q C 0.388 175.955 176.000 -0.723 0.000 1.273 49 Q CA 1.854 56.554 55.803 -1.838 0.000 0.895 49 Q CB -1.791 25.751 28.738 -1.994 0.000 1.198 49 Q HN 0.860 nan 8.270 nan 0.000 0.470 50 K N 1.131 121.435 120.400 -0.161 0.000 2.580 50 K HA -0.021 4.299 4.320 0.000 0.000 0.278 50 K C -0.637 176.178 176.600 0.359 0.000 0.960 50 K CA 0.908 57.269 56.287 0.123 0.000 0.988 50 K CB 0.443 33.017 32.500 0.123 0.000 0.887 50 K HN 0.391 nan 8.250 nan 0.000 0.509 51 K N 2.016 122.542 120.400 0.209 0.000 2.513 51 K HA 0.332 4.652 4.320 0.000 0.000 0.251 51 K C -1.612 175.050 176.600 0.104 0.000 0.939 51 K CA -0.901 55.503 56.287 0.194 0.000 0.793 51 K CB 2.386 34.999 32.500 0.188 0.000 1.241 51 K HN 0.190 nan 8.250 nan 0.000 0.431 52 V N 2.787 122.749 119.914 0.080 0.000 2.409 52 V HA 0.304 4.424 4.120 0.000 0.000 0.291 52 V C -0.447 175.665 176.094 0.030 0.000 1.020 52 V CA -0.959 61.367 62.300 0.045 0.000 0.848 52 V CB 1.716 33.558 31.823 0.033 0.000 0.990 52 V HN 0.485 nan 8.190 nan 0.000 0.430 53 V N 6.369 126.295 119.914 0.021 0.000 2.364 53 V HA 0.479 4.599 4.120 0.000 0.000 0.272 53 V C 0.165 176.260 176.094 0.001 0.000 1.036 53 V CA -0.339 61.969 62.300 0.013 0.000 0.880 53 V CB 1.351 33.182 31.823 0.013 0.000 0.991 53 V HN 0.740 nan 8.190 nan 0.000 0.460 54 V N 2.999 122.909 119.914 -0.007 0.000 3.096 54 V HA 0.857 4.977 4.120 0.000 0.000 0.319 54 V C -0.467 175.619 176.094 -0.013 0.000 1.103 54 V CA -1.066 61.223 62.300 -0.020 0.000 1.016 54 V CB 1.923 33.719 31.823 -0.046 0.000 1.090 54 V HN 0.925 nan 8.190 nan 0.000 0.449 55 K N 0.835 121.225 120.400 -0.016 0.000 2.443 55 K HA 0.915 5.235 4.320 0.000 0.000 0.251 55 K C -1.113 175.485 176.600 -0.003 0.000 0.972 55 K CA -0.741 55.543 56.287 -0.005 0.000 0.833 55 K CB 2.417 34.917 32.500 -0.000 0.000 1.317 55 K HN 1.250 nan 8.250 nan 0.000 0.441 56 V N -1.761 118.158 119.914 0.008 0.000 3.130 56 V HA 0.514 4.634 4.120 0.000 0.000 0.310 56 V C -0.810 175.295 176.094 0.018 0.000 1.158 56 V CA -0.968 61.343 62.300 0.018 0.000 1.029 56 V CB 2.042 33.881 31.823 0.026 0.000 1.057 56 V HN 0.937 nan 8.190 nan 0.000 0.436 57 N N 1.508 120.221 118.700 0.022 0.000 2.338 57 N HA 0.320 5.060 4.740 0.000 0.000 0.251 57 N C -0.132 175.388 175.510 0.017 0.000 1.199 57 N CA 0.632 53.693 53.050 0.017 0.000 0.879 57 N CB 0.920 39.418 38.487 0.017 0.000 1.159 57 N HN 1.051 nan 8.380 nan 0.000 0.514 58 S N -1.921 113.791 115.700 0.019 0.000 2.578 58 S HA 0.195 4.665 4.470 0.000 0.000 0.272 58 S C 0.530 175.140 174.600 0.017 0.000 1.145 58 S CA -0.772 57.438 58.200 0.017 0.000 0.835 58 S CB 2.283 65.494 63.200 0.018 0.000 1.104 58 S HN 0.053 nan 8.310 nan 0.000 0.458 59 E N 1.364 121.570 120.200 0.011 0.000 2.051 59 E HA -0.180 4.170 4.350 0.000 0.000 0.192 59 E C 1.756 178.365 176.600 0.015 0.000 0.991 59 E CA 1.350 57.755 56.400 0.007 0.000 0.799 59 E CB -0.180 29.520 29.700 -0.001 0.000 0.748 59 E HN 0.671 nan 8.360 nan 0.000 0.449 60 K N 0.861 121.271 120.400 0.018 0.000 2.001 60 K HA -0.278 4.042 4.320 0.000 0.000 0.214 60 K C 2.220 178.843 176.600 0.038 0.000 1.050 60 K CA 2.023 58.325 56.287 0.025 0.000 0.934 60 K CB -0.233 32.280 32.500 0.021 0.000 0.718 60 K HN 0.123 nan 8.250 nan 0.000 0.443 61 E N 0.413 120.637 120.200 0.039 0.000 2.086 61 E HA -0.261 4.089 4.350 0.000 0.000 0.200 61 E C 2.127 178.766 176.600 0.064 0.000 1.012 61 E CA 1.567 58.000 56.400 0.054 0.000 0.812 61 E CB -0.187 29.545 29.700 0.053 0.000 0.743 61 E HN 0.311 nan 8.360 nan 0.000 0.453 62 L N 0.820 122.074 121.223 0.052 0.000 1.989 62 L HA -0.211 4.129 4.340 0.000 0.000 0.211 62 L C 2.266 179.190 176.870 0.089 0.000 1.071 62 L CA 1.580 56.455 54.840 0.059 0.000 0.749 62 L CB -0.447 41.632 42.059 0.033 0.000 0.890 62 L HN 0.285 nan 8.230 nan 0.000 0.431 63 I N -0.080 120.530 120.570 0.067 0.000 2.118 63 I HA -0.319 3.851 4.170 0.000 0.000 0.241 63 I C 2.255 178.457 176.117 0.142 0.000 1.070 63 I CA 1.604 62.958 61.300 0.090 0.000 1.327 63 I CB -1.535 36.493 38.000 0.047 0.000 1.034 63 I HN 0.340 nan 8.210 nan 0.000 0.405 64 D N 0.928 121.385 120.400 0.095 0.000 2.104 64 D HA -0.168 4.472 4.640 0.000 0.000 0.194 64 D C 2.283 178.638 176.300 0.092 0.000 0.994 64 D CA 1.052 55.102 54.000 0.083 0.000 0.830 64 D CB -0.188 40.648 40.800 0.061 0.000 0.959 64 D HN 0.186 nan 8.370 nan 0.000 0.452 65 I N 0.244 120.876 120.570 0.103 0.000 2.208 65 I HA -0.280 3.890 4.170 0.000 0.000 0.245 65 I C 2.348 178.518 176.117 0.089 0.000 1.097 65 I CA 1.072 62.428 61.300 0.094 0.000 1.363 65 I CB -1.217 36.836 38.000 0.088 0.000 1.051 65 I HN 0.097 nan 8.210 nan 0.000 0.413 66 Y N 2.491 122.799 120.300 0.013 0.000 2.145 66 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 66 Y C 2.519 178.421 175.900 0.004 0.000 1.145 66 Y CA 1.751 59.854 58.100 0.006 0.000 1.148 66 Y CB -0.297 38.166 38.460 0.005 0.000 0.981 66 Y HN 0.199 nan 8.280 nan 0.000 0.507 67 N N 0.709 119.474 118.700 0.110 0.000 2.007 67 N HA -0.234 4.506 4.740 0.000 0.000 0.197 67 N C 1.875 177.340 175.510 -0.075 0.000 1.050 67 N CA 1.815 54.879 53.050 0.024 0.000 0.856 67 N CB -0.613 37.917 38.487 0.072 0.000 1.050 67 N HN 0.198 nan 8.380 nan 0.000 0.423 68 K N 1.443 121.822 120.400 -0.035 0.000 2.044 68 K HA -0.025 4.295 4.320 0.000 0.000 0.210 68 K C 1.775 178.322 176.600 -0.088 0.000 1.049 68 K CA 1.607 57.869 56.287 -0.042 0.000 0.927 68 K CB -0.882 31.614 32.500 -0.006 0.000 0.713 68 K HN 0.188 nan 8.250 nan 0.000 0.443 69 A N 0.088 122.832 122.820 -0.127 0.000 2.032 69 A HA -0.184 4.136 4.320 0.000 0.000 0.221 69 A C 2.176 179.625 177.584 -0.224 0.000 1.165 69 A CA 1.972 53.909 52.037 -0.168 0.000 0.645 69 A CB -0.453 18.429 19.000 -0.197 0.000 0.807 69 A HN 0.326 nan 8.150 nan 0.000 0.453 70 R N 0.182 120.511 120.500 -0.283 0.000 2.052 70 R HA -0.049 4.291 4.340 0.000 0.000 0.224 70 R C 2.649 178.868 176.300 -0.135 0.000 1.149 70 R CA 1.720 57.668 56.100 -0.254 0.000 0.962 70 R CB -0.523 29.596 30.300 -0.301 0.000 0.856 70 R HN 0.576 nan 8.270 nan 0.000 0.433 71 S N 0.208 115.849 115.700 -0.099 0.000 2.402 71 S HA -0.228 4.242 4.470 0.000 0.000 0.233 71 S C 1.843 176.409 174.600 -0.056 0.000 1.030 71 S CA 1.633 59.796 58.200 -0.060 0.000 1.003 71 S CB -0.395 62.781 63.200 -0.041 0.000 0.813 71 S HN 0.489 nan 8.310 nan 0.000 0.477 72 E N 1.225 121.386 120.200 -0.065 0.000 2.478 72 E HA 0.136 4.486 4.350 0.000 0.000 0.198 72 E C 1.304 177.869 176.600 -0.058 0.000 1.046 72 E CA 0.407 56.775 56.400 -0.053 0.000 0.870 72 E CB -0.661 29.008 29.700 -0.051 0.000 0.818 72 E HN 0.770 nan 8.360 nan 0.000 0.527 73 G N 0.603 109.360 108.800 -0.072 0.000 2.159 73 G HA2 -0.282 3.678 3.960 0.000 0.000 0.256 73 G HA3 -0.282 3.678 3.960 0.000 0.000 0.256 73 G C 0.123 174.976 174.900 -0.079 0.000 0.977 73 G CA 0.327 45.386 45.100 -0.068 0.000 0.652 73 G HN 0.210 nan 8.290 nan 0.000 0.531 74 L N 1.055 122.222 121.223 -0.092 0.000 2.380 74 L HA 0.357 4.697 4.340 0.000 0.000 0.273 74 L C -1.695 175.104 176.870 -0.118 0.000 1.138 74 L CA -1.988 52.793 54.840 -0.098 0.000 0.832 74 L CB 0.672 42.674 42.059 -0.094 0.000 1.124 74 L HN -0.102 nan 8.230 nan 0.000 0.454 75 P HA 0.095 nan 4.420 nan 0.000 0.269 75 P C -0.837 176.396 177.300 -0.113 0.000 1.209 75 P CA -0.268 62.763 63.100 -0.115 0.000 0.776 75 P CB 0.625 32.246 31.700 -0.132 0.000 0.876 76 C N -0.400 118.848 119.300 -0.085 0.000 3.211 76 C HA 0.834 5.294 4.460 0.000 0.000 0.350 76 C C -0.971 174.066 174.990 0.078 0.000 1.413 76 C CA -0.515 58.478 59.018 -0.042 0.000 1.203 76 C CB 1.087 28.745 27.740 -0.136 0.000 1.506 76 C HN 0.685 nan 8.230 nan 0.000 0.448 77 S N 0.056 115.882 115.700 0.209 0.000 2.625 77 S HA 0.851 5.321 4.470 0.000 0.000 0.271 77 S C -1.582 173.216 174.600 0.330 0.000 1.161 77 S CA -0.470 57.903 58.200 0.288 0.000 0.820 77 S CB 1.667 64.952 63.200 0.141 0.000 1.137 77 S HN 2.220 nan 8.310 nan 0.000 0.470 78 I N 1.120 121.731 120.570 0.069 0.000 2.569 78 I HA 0.668 4.838 4.170 0.000 0.000 0.290 78 I C -1.877 174.179 176.117 -0.102 0.000 1.088 78 I CA -1.023 60.159 61.300 -0.195 0.000 1.047 78 I CB 1.537 39.052 38.000 -0.808 0.000 1.237 78 I HN 0.769 nan 8.210 nan 0.000 0.421 79 I N 6.894 127.430 120.570 -0.055 0.000 2.509 79 I HA 0.525 4.695 4.170 0.000 0.000 0.293 79 I C -0.194 175.903 176.117 -0.034 0.000 1.020 79 I CA -0.661 60.626 61.300 -0.021 0.000 1.088 79 I CB 1.750 39.783 38.000 0.055 0.000 1.267 79 I HN 0.624 nan 8.210 nan 0.000 0.430 80 R N 2.955 123.431 120.500 -0.041 0.000 2.637 80 R HA 0.488 4.828 4.340 0.000 0.000 0.291 80 R C -1.371 174.916 176.300 -0.021 0.000 0.963 80 R CA -0.539 55.539 56.100 -0.037 0.000 0.901 80 R CB 1.706 31.975 30.300 -0.052 0.000 1.160 80 R HN 0.624 nan 8.270 nan 0.000 0.457 81 D N 2.739 123.134 120.400 -0.008 0.000 2.453 81 D HA 0.307 4.947 4.640 0.000 0.000 0.238 81 D C -1.067 175.230 176.300 -0.005 0.000 1.088 81 D CA -0.344 53.658 54.000 0.003 0.000 0.854 81 D CB 1.630 42.442 40.800 0.021 0.000 1.076 81 D HN 0.643 nan 8.370 nan 0.000 0.533 82 A N 3.403 126.217 122.820 -0.011 0.000 2.457 82 A HA 0.623 4.943 4.320 0.000 0.000 0.298 82 A C 0.607 178.189 177.584 -0.004 0.000 1.288 82 A CA 0.384 52.415 52.037 -0.010 0.000 0.956 82 A CB -0.265 18.726 19.000 -0.015 0.000 1.135 82 A HN 0.630 nan 8.150 nan 0.000 0.535 90 G N 0.131 108.928 108.800 -0.005 0.000 2.509 90 G HA2 0.467 4.427 3.960 0.000 0.000 0.216 90 G HA3 0.467 4.427 3.960 0.000 0.000 0.216 90 G C -1.030 173.863 174.900 -0.011 0.000 3.092 90 G CA 0.349 45.444 45.100 -0.008 0.000 0.700 90 G HN 0.402 nan 8.290 nan 0.000 0.451 91 T N 1.124 115.672 114.554 -0.010 0.000 2.888 91 T HA 0.751 5.101 4.350 0.000 0.000 0.288 91 T C 0.050 174.739 174.700 -0.018 0.000 1.063 91 T CA -0.682 61.410 62.100 -0.014 0.000 1.010 91 T CB 1.153 70.016 68.868 -0.008 0.000 1.214 91 T HN 0.475 nan 8.240 nan 0.000 0.533 92 L N 2.578 123.785 121.223 -0.026 0.000 2.380 92 L HA 0.310 4.650 4.340 0.000 0.000 0.273 92 L C 1.851 178.712 176.870 -0.015 0.000 1.138 92 L CA -0.273 54.546 54.840 -0.035 0.000 0.832 92 L CB 1.362 43.383 42.059 -0.063 0.000 1.124 92 L HN 0.976 nan 8.230 nan 0.000 0.454 93 T N -1.078 113.474 114.554 -0.004 0.000 3.040 93 T HA 0.433 4.783 4.350 0.000 0.000 0.252 93 T C 0.436 175.146 174.700 0.016 0.000 1.064 93 T CA 0.323 62.429 62.100 0.011 0.000 1.110 93 T CB 0.503 69.385 68.868 0.023 0.000 0.921 93 T HN 0.628 nan 8.240 nan 0.000 0.480 94 A N 0.070 122.900 122.820 0.018 0.000 2.612 94 A HA 0.708 5.028 4.320 0.000 0.000 0.293 94 A C -1.629 175.977 177.584 0.037 0.000 1.075 94 A CA -0.707 51.348 52.037 0.029 0.000 0.680 94 A CB 1.706 20.728 19.000 0.037 0.000 1.279 94 A HN 0.249 nan 8.150 nan 0.000 0.411 95 V N 0.090 120.038 119.914 0.057 0.000 2.789 95 V HA 0.840 4.960 4.120 0.000 0.000 0.311 95 V C 0.005 176.149 176.094 0.084 0.000 1.073 95 V CA -0.030 62.331 62.300 0.100 0.000 0.921 95 V CB 1.948 33.858 31.823 0.145 0.000 1.009 95 V HN 1.776 nan 8.190 nan 0.000 0.426 96 A N 5.234 128.112 122.820 0.096 0.000 2.343 96 A HA 0.897 5.217 4.320 0.000 0.000 0.308 96 A C -1.039 176.560 177.584 0.024 0.000 1.092 96 A CA -0.429 51.639 52.037 0.051 0.000 0.751 96 A CB 0.895 19.925 19.000 0.051 0.000 1.203 96 A HN 0.725 nan 8.150 nan 0.000 0.452 97 I N 2.661 123.221 120.570 -0.016 0.000 2.389 97 I HA 0.646 4.817 4.170 0.000 0.000 0.288 97 I C 0.777 176.831 176.117 -0.106 0.000 0.999 97 I CA 0.174 61.440 61.300 -0.057 0.000 1.129 97 I CB 1.576 39.547 38.000 -0.049 0.000 1.288 97 I HN 1.151 nan 8.210 nan 0.000 0.444 98 G N 7.562 116.276 108.800 -0.144 0.000 2.500 98 G HA2 -0.100 3.860 3.960 0.000 0.000 0.209 98 G HA3 -0.100 3.860 3.960 0.000 0.000 0.209 98 G C -3.126 171.566 174.900 -0.348 0.000 1.283 98 G CA -1.057 43.906 45.100 -0.227 0.000 0.960 98 G HN 0.429 nan 8.290 nan 0.000 0.528 99 P HA 0.485 nan 4.420 nan 0.000 0.270 99 P C -0.152 176.971 177.300 -0.296 0.000 1.223 99 P CA 0.833 63.553 63.100 -0.633 0.000 0.785 99 P CB 1.720 32.664 31.700 -1.261 0.000 0.923 100 E N 0.285 120.379 120.200 -0.177 0.000 2.429 100 E HA 0.214 4.564 4.350 0.000 0.000 0.277 100 E C -1.216 175.365 176.600 -0.033 0.000 1.130 100 E CA -0.728 55.620 56.400 -0.088 0.000 0.875 100 E CB 0.509 30.155 29.700 -0.090 0.000 1.443 100 E HN 0.063 nan 8.360 nan 0.000 0.444 101 K N 1.371 121.761 120.400 -0.016 0.000 2.527 101 K HA 0.030 4.350 4.320 0.000 0.000 0.278 101 K C 0.056 176.659 176.600 0.005 0.000 0.981 101 K CA 0.457 56.746 56.287 0.004 0.000 1.009 101 K CB 0.186 32.686 32.500 0.000 0.000 0.895 101 K HN 0.467 nan 8.250 nan 0.000 0.493 102 D N 2.171 122.584 120.400 0.021 0.000 2.097 102 D HA -0.171 4.469 4.640 0.000 0.000 0.195 102 D C 1.646 177.954 176.300 0.013 0.000 0.989 102 D CA 1.380 55.393 54.000 0.022 0.000 0.827 102 D CB 0.166 40.985 40.800 0.032 0.000 0.966 102 D HN 0.575 nan 8.370 nan 0.000 0.456 103 E N 1.298 121.506 120.200 0.012 0.000 2.085 103 E HA -0.234 4.116 4.350 0.000 0.000 0.194 103 E C 1.894 178.498 176.600 0.005 0.000 0.994 103 E CA 1.022 57.428 56.400 0.010 0.000 0.801 103 E CB -0.384 29.321 29.700 0.009 0.000 0.743 103 E HN 0.122 nan 8.360 nan 0.000 0.453 104 K N 1.095 121.494 120.400 -0.001 0.000 1.978 104 K HA -0.028 4.292 4.320 0.000 0.000 0.214 104 K C 2.351 178.946 176.600 -0.009 0.000 1.049 104 K CA 1.532 57.814 56.287 -0.009 0.000 0.939 104 K CB -0.494 31.995 32.500 -0.018 0.000 0.721 104 K HN 0.176 nan 8.250 nan 0.000 0.441 105 I N 1.010 121.571 120.570 -0.014 0.000 2.226 105 I HA -0.295 3.875 4.170 0.000 0.000 0.245 105 I C 1.608 177.725 176.117 -0.000 0.000 1.100 105 I CA 1.294 62.584 61.300 -0.016 0.000 1.374 105 I CB -0.472 37.513 38.000 -0.025 0.000 1.057 105 I HN 0.218 nan 8.210 nan 0.000 0.413 106 D N 1.570 121.975 120.400 0.007 0.000 2.116 106 D HA -0.198 4.442 4.640 0.000 0.000 0.193 106 D C 2.075 178.401 176.300 0.043 0.000 0.998 106 D CA 1.332 55.343 54.000 0.018 0.000 0.836 106 D CB -0.323 40.489 40.800 0.020 0.000 0.951 106 D HN 0.359 nan 8.370 nan 0.000 0.449 107 K N -0.046 120.376 120.400 0.037 0.000 2.286 107 K HA -0.108 4.212 4.320 0.000 0.000 0.203 107 K C 2.040 178.688 176.600 0.080 0.000 1.045 107 K CA 0.694 57.010 56.287 0.048 0.000 0.935 107 K CB 0.096 32.610 32.500 0.023 0.000 0.737 107 K HN 0.292 nan 8.250 nan 0.000 0.460 108 I N -0.513 120.102 120.570 0.076 0.000 3.039 108 I HA -0.126 4.044 4.170 0.000 0.000 0.270 108 I C 2.255 178.462 176.117 0.150 0.000 1.150 108 I CA 0.943 62.309 61.300 0.110 0.000 1.448 108 I CB 0.085 38.112 38.000 0.046 0.000 1.197 108 I HN 0.150 nan 8.210 nan 0.000 0.450 109 T N -2.120 112.446 114.554 0.020 0.000 3.023 109 T HA 0.148 4.498 4.350 0.000 0.000 0.249 109 T C 2.066 176.641 174.700 -0.208 0.000 1.050 109 T CA 0.586 62.600 62.100 -0.142 0.000 1.088 109 T CB -0.404 68.411 68.868 -0.088 0.000 0.946 109 T HN 0.296 nan 8.240 nan 0.000 0.480 110 G N 2.505 111.283 108.800 -0.036 0.000 2.661 110 G HA2 -0.401 3.559 3.960 0.000 0.000 0.224 110 G HA3 -0.401 3.559 3.960 0.000 0.000 0.224 110 G C 1.322 176.215 174.900 -0.013 0.000 1.114 110 G CA 1.722 46.819 45.100 -0.004 0.000 0.751 110 G HN 0.948 nan 8.290 nan 0.000 0.609 111 H N -0.906 118.168 119.070 0.007 0.000 2.529 111 H HA 0.385 4.941 4.556 0.000 0.000 0.277 111 H C 1.175 176.509 175.328 0.009 0.000 0.999 111 H CA -0.259 55.793 56.048 0.008 0.000 1.256 111 H CB -0.278 29.488 29.762 0.007 0.000 1.402 111 H HN 0.271 nan 8.280 nan 0.000 0.566 112 L N 1.711 122.620 121.223 -0.524 0.000 2.456 112 L HA 0.098 4.438 4.340 0.000 0.000 0.272 112 L C 0.260 177.065 176.870 -0.108 0.000 1.189 112 L CA -0.240 54.425 54.840 -0.291 0.000 0.846 112 L CB 0.537 42.412 42.059 -0.307 0.000 1.111 112 L HN 0.196 nan 8.230 nan 0.000 0.475 113 K N 2.223 122.593 120.400 -0.050 0.000 2.168 113 K HA 0.427 4.747 4.320 0.000 0.000 0.258 113 K C -0.555 176.031 176.600 -0.023 0.000 1.010 113 K CA -0.246 56.029 56.287 -0.021 0.000 0.929 113 K CB 0.625 33.123 32.500 -0.003 0.000 0.998 113 K HN 0.335 nan 8.250 nan 0.000 0.479 114 L N 2.881 124.097 121.223 -0.013 0.000 2.371 114 L HA 0.220 4.560 4.340 0.000 0.000 0.272 114 L C 0.293 177.160 176.870 -0.004 0.000 1.124 114 L CA -0.811 54.024 54.840 -0.009 0.000 0.816 114 L CB 0.435 42.492 42.059 -0.004 0.000 1.129 114 L HN 0.426 nan 8.230 nan 0.000 0.448 115 L N 0.000 121.221 121.223 -0.003 0.000 2.949 115 L HA 0.000 4.340 4.340 0.000 0.000 0.249 115 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 115 L CB 0.000 42.059 42.059 0.000 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502