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 1a5n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 I N 6.513 127.074 120.570 -0.016 0.000 2.439 2 I HA 0.385 4.555 4.170 -0.000 0.000 0.285 2 I C -2.192 173.916 176.117 -0.015 0.000 1.021 2 I CA -1.716 59.572 61.300 -0.020 0.000 1.091 2 I CB 2.490 40.473 38.000 -0.029 0.000 1.242 2 I HN 0.422 nan 8.210 nan 0.000 0.439 3 P HA 0.031 nan 4.420 nan 0.000 0.262 3 P C 0.842 178.136 177.300 -0.010 0.000 1.182 3 P CA 0.712 63.808 63.100 -0.007 0.000 0.761 3 P CB 0.497 32.191 31.700 -0.009 0.000 0.795 4 G N 1.918 110.725 108.800 0.011 0.000 2.203 4 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 4 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 4 G C 0.194 175.105 174.900 0.018 0.000 1.012 4 G CA 0.400 45.517 45.100 0.028 0.000 0.749 4 G HN 0.719 nan 8.290 nan 0.000 0.512 5 E N -0.317 119.891 120.200 0.013 0.000 2.404 5 E HA 0.430 4.780 4.350 -0.000 0.000 0.261 5 E C -0.265 176.442 176.600 0.178 0.000 1.074 5 E CA -0.662 55.739 56.400 0.002 0.000 0.917 5 E CB 0.737 30.437 29.700 0.000 0.000 0.965 5 E HN 0.232 nan 8.360 nan 0.000 0.433 6 Y N 0.291 120.615 120.300 0.041 0.000 2.432 6 Y HA 0.248 4.798 4.550 -0.000 0.000 0.322 6 Y C -0.012 175.962 175.900 0.123 0.000 1.246 6 Y CA -0.937 57.203 58.100 0.066 0.000 1.268 6 Y CB 1.066 39.556 38.460 0.051 0.000 1.276 6 Y HN 0.688 nan 8.280 nan 0.000 0.499 7 H N 0.789 119.957 119.070 0.163 0.000 2.488 7 H HA 0.456 5.011 4.556 -0.000 0.000 0.237 7 H C -1.651 173.705 175.328 0.046 0.000 1.395 7 H CA -0.430 55.668 56.048 0.083 0.000 1.491 7 H CB 0.338 30.131 29.762 0.052 0.000 1.567 7 H HN 0.377 nan 8.280 nan 0.000 0.508 8 V N 4.622 124.609 119.914 0.122 0.000 2.572 8 V HA -0.005 4.115 4.120 -0.000 0.000 0.291 8 V C 0.454 176.515 176.094 -0.055 0.000 1.039 8 V CA -0.182 62.119 62.300 0.001 0.000 1.055 8 V CB 0.631 32.488 31.823 0.057 0.000 0.969 8 V HN 0.629 nan 8.190 nan 0.000 0.482 9 K N 6.884 127.211 120.400 -0.121 0.000 2.270 9 K HA 0.480 4.800 4.320 -0.000 0.000 0.276 9 K C -2.236 174.339 176.600 -0.042 0.000 1.023 9 K CA -1.249 54.969 56.287 -0.115 0.000 0.955 9 K CB 0.410 32.832 32.500 -0.131 0.000 0.975 9 K HN 0.512 nan 8.250 nan 0.000 0.471 10 P HA 0.237 nan 4.420 nan 0.000 0.269 10 P C 0.033 177.329 177.300 -0.007 0.000 1.209 10 P CA 0.016 63.116 63.100 0.000 0.000 0.776 10 P CB 1.058 32.765 31.700 0.011 0.000 0.876 11 G N 1.003 109.802 108.800 -0.002 0.000 2.332 11 G HA2 0.188 4.148 3.960 -0.000 0.000 0.265 11 G HA3 0.188 4.148 3.960 -0.000 0.000 0.265 11 G C -2.009 172.890 174.900 -0.002 0.000 1.329 11 G CA -0.680 44.418 45.100 -0.004 0.000 0.949 11 G HN 0.607 nan 8.290 nan 0.000 0.476 12 Q N -1.054 118.744 119.800 -0.003 0.000 2.501 12 Q HA 0.643 4.983 4.340 -0.000 0.000 0.288 12 Q C -1.139 174.860 176.000 -0.002 0.000 1.051 12 Q CA -0.993 54.809 55.803 -0.001 0.000 0.788 12 Q CB 2.690 31.428 28.738 -0.000 0.000 1.469 12 Q HN 0.493 nan 8.270 nan 0.000 0.416 13 I N 1.222 121.792 120.570 0.000 0.000 2.404 13 I HA 0.532 4.702 4.170 -0.000 0.000 0.293 13 I C -0.426 175.693 176.117 0.003 0.000 0.992 13 I CA -0.595 60.705 61.300 0.001 0.000 1.149 13 I CB 1.401 39.403 38.000 0.003 0.000 1.315 13 I HN 0.661 nan 8.210 nan 0.000 0.446 14 A N 7.859 130.681 122.820 0.003 0.000 2.276 14 A HA 0.698 5.018 4.320 -0.000 0.000 0.300 14 A C -0.285 177.304 177.584 0.008 0.000 1.235 14 A CA -0.440 51.599 52.037 0.003 0.000 0.867 14 A CB 0.387 19.388 19.000 0.001 0.000 1.137 14 A HN 0.693 nan 8.150 nan 0.000 0.527 15 L N 1.861 123.090 121.223 0.009 0.000 2.343 15 L HA 0.329 4.669 4.340 -0.000 0.000 0.275 15 L C 0.368 177.246 176.870 0.014 0.000 1.056 15 L CA -0.690 54.160 54.840 0.016 0.000 0.804 15 L CB 0.678 42.749 42.059 0.021 0.000 1.203 15 L HN 0.941 nan 8.230 nan 0.000 0.440 16 N N -0.432 118.281 118.700 0.021 0.000 2.708 16 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 16 N C -0.222 175.295 175.510 0.010 0.000 1.017 16 N CA 0.776 53.836 53.050 0.018 0.000 0.742 16 N CB -1.214 37.279 38.487 0.011 0.000 0.943 16 N HN 0.861 nan 8.380 nan 0.000 0.539 17 T N -2.828 111.732 114.554 0.010 0.000 2.930 17 T HA 0.434 4.783 4.350 -0.000 0.000 0.306 17 T C 1.469 176.173 174.700 0.006 0.000 1.045 17 T CA 0.037 62.141 62.100 0.006 0.000 1.134 17 T CB 1.666 70.537 68.868 0.005 0.000 0.961 17 T HN 0.856 nan 8.240 nan 0.000 0.545 18 G N 2.057 110.860 108.800 0.005 0.000 2.137 18 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.237 18 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.237 18 G C -0.015 174.887 174.900 0.004 0.000 1.002 18 G CA -0.037 45.066 45.100 0.005 0.000 0.702 18 G HN 0.962 nan 8.290 nan 0.000 0.515 19 R N -0.337 120.166 120.500 0.005 0.000 2.686 19 R HA 0.710 5.050 4.340 -0.000 0.000 0.286 19 R C 0.496 176.806 176.300 0.016 0.000 0.969 19 R CA -0.238 55.863 56.100 0.002 0.000 0.898 19 R CB 1.664 31.961 30.300 -0.005 0.000 1.183 19 R HN 0.643 nan 8.270 nan 0.000 0.456 20 A N 1.587 124.419 122.820 0.019 0.000 2.540 20 A HA 0.279 4.599 4.320 -0.000 0.000 0.239 20 A C 0.195 177.875 177.584 0.160 0.000 1.061 20 A CA 0.391 52.473 52.037 0.074 0.000 0.758 20 A CB -0.020 19.028 19.000 0.080 0.000 0.991 20 A HN 0.745 nan 8.150 nan 0.000 0.502 21 T N -1.469 113.177 114.554 0.153 0.000 2.883 21 T HA 0.686 5.036 4.350 -0.000 0.000 0.296 21 T C -0.465 174.241 174.700 0.011 0.000 1.117 21 T CA -0.204 61.971 62.100 0.125 0.000 1.006 21 T CB 0.976 69.861 68.868 0.028 0.000 1.191 21 T HN 2.027 nan 8.240 nan 0.000 0.508 22 C N 0.569 119.783 119.300 -0.143 0.000 3.171 22 C HA 0.818 5.278 4.460 -0.000 0.000 0.336 22 C C -0.790 174.058 174.990 -0.237 0.000 1.198 22 C CA -1.108 57.777 59.018 -0.222 0.000 1.319 22 C CB 1.043 28.561 27.740 -0.370 0.000 1.682 22 C HN 1.191 nan 8.230 nan 0.000 0.497 23 R N 1.922 122.319 120.500 -0.172 0.000 2.428 23 R HA 0.842 5.182 4.340 -0.000 0.000 0.294 23 R C -1.123 175.086 176.300 -0.152 0.000 1.000 23 R CA -0.566 55.440 56.100 -0.157 0.000 0.960 23 R CB 1.883 32.122 30.300 -0.101 0.000 1.076 23 R HN 0.669 nan 8.270 nan 0.000 0.475 24 V N 2.697 122.513 119.914 -0.163 0.000 2.760 24 V HA 0.231 4.350 4.120 -0.000 0.000 0.309 24 V C -0.249 175.809 176.094 -0.059 0.000 1.077 24 V CA -0.961 61.274 62.300 -0.108 0.000 0.910 24 V CB 2.445 34.176 31.823 -0.153 0.000 1.008 24 V HN 0.462 nan 8.190 nan 0.000 0.424 25 V N 4.982 124.902 119.914 0.011 0.000 2.498 25 V HA 0.492 4.612 4.120 -0.000 0.000 0.279 25 V C -0.129 176.023 176.094 0.097 0.000 1.048 25 V CA -0.184 62.145 62.300 0.048 0.000 0.967 25 V CB 1.586 33.441 31.823 0.054 0.000 0.988 25 V HN 0.617 nan 8.190 nan 0.000 0.473 26 V N 4.487 124.470 119.914 0.115 0.000 2.656 26 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 26 V C -0.370 175.810 176.094 0.144 0.000 1.051 26 V CA -0.684 61.684 62.300 0.113 0.000 0.893 26 V CB 2.000 33.801 31.823 -0.036 0.000 0.999 26 V HN 0.943 nan 8.190 nan 0.000 0.426 27 E N 2.912 123.196 120.200 0.140 0.000 2.224 27 E HA 0.357 4.707 4.350 -0.000 0.000 0.265 27 E C -1.048 175.663 176.600 0.185 0.000 0.878 27 E CA -0.762 55.748 56.400 0.183 0.000 0.759 27 E CB 1.531 31.383 29.700 0.253 0.000 1.164 27 E HN 0.685 nan 8.360 nan 0.000 0.414 28 N N 2.565 121.342 118.700 0.128 0.000 2.401 28 N HA 0.060 4.800 4.740 -0.000 0.000 0.255 28 N C -0.464 175.120 175.510 0.124 0.000 1.110 28 N CA 0.262 53.367 53.050 0.093 0.000 0.949 28 N CB 0.526 39.072 38.487 0.099 0.000 1.110 28 N HN 0.518 nan 8.380 nan 0.000 0.490 29 H N 0.846 119.910 119.070 -0.010 0.000 2.551 29 H HA 0.339 4.895 4.556 -0.000 0.000 0.271 29 H C 0.985 176.311 175.328 -0.004 0.000 0.984 29 H CA 0.104 56.150 56.048 -0.004 0.000 1.164 29 H CB 0.299 30.054 29.762 -0.011 0.000 1.437 29 H HN 0.565 nan 8.280 nan 0.000 0.550 30 G N -0.075 108.777 108.800 0.086 0.000 2.528 30 G HA2 0.110 4.070 3.960 -0.000 0.000 0.289 30 G HA3 0.110 4.070 3.960 -0.000 0.000 0.289 30 G C 0.329 175.246 174.900 0.029 0.000 1.192 30 G CA -0.275 44.853 45.100 0.048 0.000 0.921 30 G HN 0.358 nan 8.290 nan 0.000 0.512 31 D N -1.470 118.943 120.400 0.022 0.000 2.339 31 D HA 0.062 4.702 4.640 -0.000 0.000 0.217 31 D C 0.798 177.109 176.300 0.018 0.000 1.050 31 D CA 0.025 54.034 54.000 0.015 0.000 0.856 31 D CB 0.421 41.228 40.800 0.011 0.000 0.922 31 D HN 0.241 nan 8.370 nan 0.000 0.518 32 R N 0.642 121.156 120.500 0.023 0.000 2.744 32 R HA 0.469 4.809 4.340 -0.000 0.000 0.279 32 R C -2.613 173.708 176.300 0.035 0.000 0.977 32 R CA -1.910 54.205 56.100 0.024 0.000 0.906 32 R CB 2.150 32.462 30.300 0.019 0.000 1.197 32 R HN -0.040 nan 8.270 nan 0.000 0.463 33 P HA 0.103 nan 4.420 nan 0.000 0.269 33 P C -0.713 176.625 177.300 0.063 0.000 1.209 33 P CA 0.302 63.438 63.100 0.060 0.000 0.776 33 P CB 0.900 32.629 31.700 0.047 0.000 0.876 34 I N 1.473 122.107 120.570 0.107 0.000 2.499 34 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 34 I C -0.026 176.197 176.117 0.178 0.000 1.048 34 I CA -0.620 60.738 61.300 0.096 0.000 1.062 34 I CB 2.433 40.461 38.000 0.047 0.000 1.238 34 I HN 0.305 nan 8.210 nan 0.000 0.426 35 Q N 5.339 125.202 119.800 0.104 0.000 2.325 35 Q HA 0.601 4.941 4.340 -0.000 0.000 0.270 35 Q C -1.721 174.325 176.000 0.077 0.000 1.020 35 Q CA -0.610 55.261 55.803 0.113 0.000 0.785 35 Q CB 2.372 31.147 28.738 0.060 0.000 1.259 35 Q HN 0.521 nan 8.270 nan 0.000 0.452 36 V N 2.718 122.720 119.914 0.146 0.000 2.532 36 V HA 0.660 4.780 4.120 -0.000 0.000 0.295 36 V C 0.680 176.865 176.094 0.151 0.000 1.041 36 V CA -0.510 61.852 62.300 0.104 0.000 0.926 36 V CB 1.570 33.522 31.823 0.214 0.000 0.992 36 V HN 0.875 nan 8.190 nan 0.000 0.457 37 G N 1.552 110.453 108.800 0.169 0.000 2.476 37 G HA2 0.384 4.344 3.960 -0.000 0.000 0.286 37 G HA3 0.384 4.344 3.960 -0.000 0.000 0.286 37 G C 1.093 176.169 174.900 0.293 0.000 1.177 37 G CA 0.308 45.550 45.100 0.237 0.000 0.870 37 G HN 0.939 nan 8.290 nan 0.000 0.528 38 S N 0.057 115.921 115.700 0.273 0.000 2.383 38 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 38 S C 1.515 176.233 174.600 0.197 0.000 1.030 38 S CA 1.746 60.091 58.200 0.241 0.000 1.002 38 S CB -0.336 63.041 63.200 0.295 0.000 0.829 38 S HN 0.623 nan 8.310 nan 0.000 0.467 39 H N -1.015 118.228 119.070 0.289 0.000 2.542 39 H HA 0.404 4.960 4.556 -0.000 0.000 0.283 39 H C -0.517 175.117 175.328 0.510 0.000 1.059 39 H CA -0.794 55.480 56.048 0.378 0.000 1.162 39 H CB -0.212 29.749 29.762 0.332 0.000 1.539 39 H HN 0.527 nan 8.280 nan 0.000 0.543 40 Y N 1.857 122.409 120.300 0.420 0.000 2.377 40 Y HA 0.025 4.575 4.550 -0.000 0.000 0.330 40 Y C 0.698 176.719 175.900 0.201 0.000 1.108 40 Y CA -0.445 57.908 58.100 0.421 0.000 1.308 40 Y CB 0.184 38.845 38.460 0.335 0.000 1.216 40 Y HN 0.289 nan 8.280 nan 0.000 0.518 41 H N 7.500 126.163 119.070 -0.678 0.000 3.253 41 H HA -0.103 4.453 4.556 -0.000 0.000 0.250 41 H C 0.555 175.781 175.328 -0.171 0.000 1.051 41 H CA 0.168 55.864 56.048 -0.587 0.000 1.458 41 H CB 0.132 29.194 29.762 -1.167 0.000 1.549 41 H HN 0.965 nan 8.280 nan 0.000 0.506 42 F N 4.508 124.326 119.950 -0.221 0.000 2.120 42 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 42 F C 2.444 178.197 175.800 -0.079 0.000 1.095 42 F CA 1.769 59.710 58.000 -0.098 0.000 1.249 42 F CB -0.365 38.549 39.000 -0.144 0.000 0.995 42 F HN 0.736 nan 8.300 nan 0.000 0.480 43 A N -0.803 121.820 122.820 -0.328 0.000 2.186 43 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 43 A C 1.551 178.991 177.584 -0.240 0.000 1.159 43 A CA 1.665 53.549 52.037 -0.254 0.000 0.680 43 A CB -0.672 18.123 19.000 -0.342 0.000 0.787 43 A HN 0.581 nan 8.150 nan 0.000 0.467 44 E N -0.095 119.957 120.200 -0.247 0.000 2.685 44 E HA 0.203 4.553 4.350 -0.000 0.000 0.208 44 E C 0.196 176.935 176.600 0.233 0.000 0.996 44 E CA -0.174 56.236 56.400 0.016 0.000 1.054 44 E CB 0.512 30.272 29.700 0.101 0.000 1.075 44 E HN 0.533 nan 8.360 nan 0.000 0.460 45 V N -1.111 118.866 119.914 0.105 0.000 3.697 45 V HA 0.157 4.277 4.120 -0.000 0.000 0.285 45 V C 0.737 176.801 176.094 -0.050 0.000 1.041 45 V CA -1.079 61.209 62.300 -0.020 0.000 1.045 45 V CB 0.512 32.104 31.823 -0.385 0.000 1.227 45 V HN 0.107 nan 8.190 nan 0.000 0.448 46 N N 1.544 120.175 118.700 -0.114 0.000 2.294 46 N HA 0.046 4.786 4.740 -0.000 0.000 0.263 46 N C -1.723 173.743 175.510 -0.073 0.000 1.281 46 N CA -0.740 52.265 53.050 -0.075 0.000 0.846 46 N CB 1.007 39.442 38.487 -0.087 0.000 1.061 46 N HN 0.501 nan 8.380 nan 0.000 0.478 47 P HA -0.073 nan 4.420 nan 0.000 0.223 47 P C 0.463 177.713 177.300 -0.083 0.000 1.144 47 P CA 0.985 64.038 63.100 -0.078 0.000 0.783 47 P CB 0.167 31.835 31.700 -0.054 0.000 0.771 48 A N -1.203 121.583 122.820 -0.055 0.000 2.119 48 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 48 A C 0.987 178.557 177.584 -0.025 0.000 1.152 48 A CA 0.368 52.389 52.037 -0.026 0.000 0.708 48 A CB -0.825 18.177 19.000 0.003 0.000 0.805 48 A HN 0.139 nan 8.150 nan 0.000 0.460 49 L N 0.951 122.137 121.223 -0.061 0.000 2.315 49 L HA 0.209 4.549 4.340 -0.000 0.000 0.283 49 L C 0.361 177.245 176.870 0.024 0.000 1.089 49 L CA -0.215 54.603 54.840 -0.037 0.000 0.833 49 L CB 0.895 42.876 42.059 -0.132 0.000 1.170 49 L HN 0.185 nan 8.230 nan 0.000 0.442 50 K N 5.520 125.932 120.400 0.019 0.000 2.211 50 K HA 0.585 4.905 4.320 -0.000 0.000 0.275 50 K C -1.078 175.613 176.600 0.151 0.000 1.024 50 K CA -0.347 55.890 56.287 -0.084 0.000 0.887 50 K CB 0.753 33.064 32.500 -0.315 0.000 1.084 50 K HN 0.435 nan 8.250 nan 0.000 0.463 51 F N -0.114 119.782 119.950 -0.090 0.000 2.900 51 F HA 0.198 4.725 4.527 -0.000 0.000 0.321 51 F C -1.262 174.513 175.800 -0.042 0.000 1.160 51 F CA -1.447 56.530 58.000 -0.038 0.000 0.890 51 F CB 0.490 39.500 39.000 0.018 0.000 1.334 51 F HN 0.284 nan 8.300 nan 0.000 0.459 52 D N 1.885 122.354 120.400 0.114 0.000 2.398 52 D HA 0.177 4.816 4.640 -0.000 0.000 0.250 52 D C 1.131 177.413 176.300 -0.029 0.000 1.287 52 D CA 0.065 54.060 54.000 -0.008 0.000 0.992 52 D CB 0.602 41.431 40.800 0.050 0.000 1.071 52 D HN 0.493 nan 8.370 nan 0.000 0.514 53 R N 2.684 122.980 120.500 -0.340 0.000 2.120 53 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 53 R C 1.830 178.103 176.300 -0.045 0.000 1.123 53 R CA 0.692 56.612 56.100 -0.300 0.000 0.975 53 R CB -0.535 29.527 30.300 -0.396 0.000 0.866 53 R HN 0.587 nan 8.270 nan 0.000 0.446 54 Q N 0.856 120.630 119.800 -0.044 0.000 2.135 54 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 54 Q C 2.066 178.091 176.000 0.041 0.000 0.981 54 Q CA 1.846 57.651 55.803 0.003 0.000 0.856 54 Q CB 0.079 28.810 28.738 -0.011 0.000 0.902 54 Q HN 0.217 nan 8.270 nan 0.000 0.425 55 Q N -0.131 119.690 119.800 0.035 0.000 2.123 55 Q HA -0.007 4.333 4.340 -0.000 0.000 0.199 55 Q C 1.395 177.376 176.000 -0.031 0.000 0.966 55 Q CA 1.556 57.357 55.803 -0.002 0.000 0.845 55 Q CB -0.281 28.435 28.738 -0.037 0.000 0.907 55 Q HN 0.397 nan 8.270 nan 0.000 0.439 56 A N -0.090 122.777 122.820 0.078 0.000 2.252 56 A HA 0.482 4.801 4.320 -0.000 0.000 0.207 56 A C 0.792 178.519 177.584 0.239 0.000 1.194 56 A CA 0.434 52.542 52.037 0.119 0.000 0.809 56 A CB -0.822 18.405 19.000 0.378 0.000 0.814 56 A HN 0.412 nan 8.150 nan 0.000 0.482 57 A N -0.367 122.603 122.820 0.249 0.000 2.515 57 A HA 0.448 4.768 4.320 -0.000 0.000 0.263 57 A C 1.565 179.369 177.584 0.367 0.000 1.096 57 A CA 0.547 52.762 52.037 0.297 0.000 0.769 57 A CB -0.892 18.228 19.000 0.200 0.000 1.040 57 A HN 1.916 nan 8.150 nan 0.000 0.505 58 G N 1.145 110.206 108.800 0.436 0.000 2.143 58 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 58 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 58 G C -0.105 174.681 174.900 -0.190 0.000 0.981 58 G CA 0.714 45.915 45.100 0.168 0.000 0.665 58 G HN 0.774 nan 8.290 nan 0.000 0.528 59 Y N 0.048 120.232 120.300 -0.194 0.000 2.567 59 Y HA 0.796 5.346 4.550 -0.000 0.000 0.333 59 Y C 0.881 176.433 175.900 -0.581 0.000 1.106 59 Y CA -0.539 57.327 58.100 -0.391 0.000 1.157 59 Y CB 1.422 39.757 38.460 -0.207 0.000 1.277 59 Y HN 0.486 nan 8.280 nan 0.000 0.490 60 R N 0.183 120.461 120.500 -0.369 0.000 2.817 60 R HA 0.664 5.004 4.340 -0.000 0.000 0.268 60 R C -1.954 174.236 176.300 -0.182 0.000 1.027 60 R CA -1.075 54.857 56.100 -0.281 0.000 0.928 60 R CB 0.973 31.037 30.300 -0.393 0.000 1.228 60 R HN 0.567 nan 8.270 nan 0.000 0.469 61 L N 1.748 122.904 121.223 -0.112 0.000 2.499 61 L HA 0.085 4.425 4.340 -0.000 0.000 0.273 61 L C 0.469 177.269 176.870 -0.117 0.000 1.195 61 L CA -0.209 54.544 54.840 -0.144 0.000 0.882 61 L CB 0.316 42.352 42.059 -0.038 0.000 1.133 61 L HN 0.642 nan 8.230 nan 0.000 0.483 62 N N 5.874 124.503 118.700 -0.118 0.000 3.245 62 N HA 0.206 4.946 4.740 -0.000 0.000 0.296 62 N C -0.785 174.695 175.510 -0.050 0.000 1.254 62 N CA -0.109 52.895 53.050 -0.076 0.000 1.190 62 N CB -0.318 38.127 38.487 -0.068 0.000 1.460 62 N HN 0.499 nan 8.380 nan 0.000 0.538 63 I N -2.245 118.307 120.570 -0.030 0.000 3.042 63 I HA 0.692 4.862 4.170 -0.000 0.000 0.310 63 I C -2.450 173.688 176.117 0.035 0.000 1.117 63 I CA -2.597 58.703 61.300 -0.000 0.000 1.003 63 I CB 1.941 39.945 38.000 0.007 0.000 1.228 63 I HN -0.085 nan 8.210 nan 0.000 0.443 64 P HA 0.060 nan 4.420 nan 0.000 0.265 64 P C -0.170 177.199 177.300 0.115 0.000 1.193 64 P CA 0.016 63.157 63.100 0.069 0.000 0.765 64 P CB 0.541 32.270 31.700 0.049 0.000 0.823 65 A N 2.718 125.635 122.820 0.161 0.000 2.584 65 A HA 0.346 4.666 4.320 -0.000 0.000 0.239 65 A C 1.585 179.252 177.584 0.139 0.000 1.043 65 A CA 0.951 53.124 52.037 0.226 0.000 0.756 65 A CB -1.363 17.745 19.000 0.180 0.000 0.963 65 A HN 0.932 nan 8.150 nan 0.000 0.511 66 G N 1.571 110.466 108.800 0.157 0.000 2.258 66 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.233 66 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.233 66 G C 0.783 175.746 174.900 0.105 0.000 1.006 66 G CA 0.953 46.118 45.100 0.108 0.000 0.620 66 G HN 2.081 nan 8.290 nan 0.000 0.511 67 T N -1.133 113.483 114.554 0.104 0.000 2.770 67 T HA 0.855 5.205 4.350 -0.000 0.000 0.281 67 T C 0.317 175.069 174.700 0.088 0.000 0.981 67 T CA 0.824 62.971 62.100 0.077 0.000 0.955 67 T CB 1.946 70.847 68.868 0.054 0.000 1.060 67 T HN 2.011 nan 8.240 nan 0.000 0.531 68 A N -0.402 122.454 122.820 0.059 0.000 2.593 68 A HA 0.702 5.022 4.320 -0.000 0.000 0.290 68 A C -1.271 176.324 177.584 0.017 0.000 1.126 68 A CA -0.865 51.210 52.037 0.063 0.000 0.695 68 A CB 1.576 20.615 19.000 0.066 0.000 1.290 68 A HN 0.887 nan 8.150 nan 0.000 0.414 69 V N 1.104 121.029 119.914 0.018 0.000 2.487 69 V HA 0.586 4.706 4.120 -0.000 0.000 0.298 69 V C 0.102 176.109 176.094 -0.145 0.000 1.028 69 V CA -0.545 61.689 62.300 -0.110 0.000 0.860 69 V CB 1.530 33.273 31.823 -0.133 0.000 0.991 69 V HN 0.960 nan 8.190 nan 0.000 0.427 70 R N 3.666 124.020 120.500 -0.244 0.000 2.540 70 R HA 0.663 5.003 4.340 -0.000 0.000 0.287 70 R C -1.794 174.290 176.300 -0.359 0.000 0.980 70 R CA -0.399 55.613 56.100 -0.147 0.000 0.966 70 R CB 1.123 31.382 30.300 -0.069 0.000 1.106 70 R HN 0.505 nan 8.270 nan 0.000 0.480 71 F N 2.688 122.643 119.950 0.010 0.000 2.500 71 F HA 0.299 4.826 4.527 -0.000 0.000 0.349 71 F C 0.018 175.823 175.800 0.009 0.000 1.127 71 F CA -0.861 57.147 58.000 0.013 0.000 0.998 71 F CB 1.563 40.577 39.000 0.022 0.000 1.237 71 F HN 0.362 nan 8.300 nan 0.000 0.439 72 E N 3.091 123.370 120.200 0.132 0.000 2.392 72 E HA 0.200 4.550 4.350 -0.000 0.000 0.256 72 E C -2.388 174.267 176.600 0.092 0.000 1.145 72 E CA -1.960 54.490 56.400 0.084 0.000 0.929 72 E CB 0.324 30.048 29.700 0.040 0.000 0.998 72 E HN 0.200 nan 8.360 nan 0.000 0.442 73 P HA -0.015 nan 4.420 nan 0.000 0.261 73 P C 0.608 177.921 177.300 0.022 0.000 1.183 73 P CA 1.267 64.390 63.100 0.039 0.000 0.761 73 P CB 0.297 32.009 31.700 0.021 0.000 0.785 74 G N 1.796 110.598 108.800 0.002 0.000 2.205 74 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.261 74 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.261 74 G C 0.333 175.238 174.900 0.009 0.000 0.980 74 G CA -0.091 44.987 45.100 -0.037 0.000 0.632 74 G HN 0.632 nan 8.290 nan 0.000 0.533 75 Q N 0.531 120.374 119.800 0.071 0.000 2.364 75 Q HA 0.489 4.829 4.340 -0.000 0.000 0.267 75 Q C 0.079 176.176 176.000 0.162 0.000 0.999 75 Q CA 0.340 56.210 55.803 0.113 0.000 0.886 75 Q CB 0.356 29.183 28.738 0.149 0.000 1.243 75 Q HN 0.399 nan 8.270 nan 0.000 0.415 76 K N 3.027 123.506 120.400 0.133 0.000 2.471 76 K HA 0.493 4.813 4.320 -0.000 0.000 0.252 76 K C -1.600 175.079 176.600 0.131 0.000 0.938 76 K CA -0.715 55.658 56.287 0.143 0.000 0.796 76 K CB 1.081 33.634 32.500 0.089 0.000 1.161 76 K HN 0.767 nan 8.250 nan 0.000 0.425 77 R N 1.264 121.867 120.500 0.171 0.000 2.664 77 R HA 0.264 4.604 4.340 -0.000 0.000 0.266 77 R C -1.648 174.713 176.300 0.103 0.000 1.046 77 R CA -1.082 55.082 56.100 0.107 0.000 0.885 77 R CB 1.232 31.565 30.300 0.054 0.000 1.254 77 R HN 0.497 nan 8.270 nan 0.000 0.465 78 E N 2.228 122.449 120.200 0.034 0.000 2.174 78 E HA 0.407 4.757 4.350 -0.000 0.000 0.282 78 E C -0.614 175.964 176.600 -0.037 0.000 0.992 78 E CA -0.918 55.481 56.400 -0.001 0.000 0.803 78 E CB 1.620 31.309 29.700 -0.018 0.000 1.090 78 E HN 0.503 nan 8.360 nan 0.000 0.396 79 V N 0.958 120.824 119.914 -0.081 0.000 3.046 79 V HA 0.591 4.711 4.120 -0.000 0.000 0.316 79 V C -0.528 175.443 176.094 -0.205 0.000 1.104 79 V CA -0.950 61.264 62.300 -0.142 0.000 1.006 79 V CB 1.756 33.472 31.823 -0.178 0.000 1.058 79 V HN 0.804 nan 8.190 nan 0.000 0.440 80 E N 1.400 121.479 120.200 -0.200 0.000 2.183 80 E HA 0.617 4.967 4.350 -0.000 0.000 0.271 80 E C -1.777 174.678 176.600 -0.242 0.000 0.919 80 E CA -0.784 55.500 56.400 -0.194 0.000 0.781 80 E CB 1.767 31.394 29.700 -0.121 0.000 1.140 80 E HN 0.649 nan 8.360 nan 0.000 0.402 81 L N 3.550 124.620 121.223 -0.255 0.000 2.330 81 L HA 0.568 4.908 4.340 -0.000 0.000 0.271 81 L C -0.649 176.229 176.870 0.014 0.000 1.013 81 L CA -0.907 53.806 54.840 -0.212 0.000 0.816 81 L CB 1.681 43.523 42.059 -0.363 0.000 1.287 81 L HN 0.422 nan 8.230 nan 0.000 0.435 82 V N 1.181 121.153 119.914 0.097 0.000 2.789 82 V HA 0.868 4.988 4.120 -0.000 0.000 0.311 82 V C -0.403 175.679 176.094 -0.019 0.000 1.073 82 V CA -0.701 61.658 62.300 0.098 0.000 0.921 82 V CB 2.008 33.823 31.823 -0.014 0.000 1.009 82 V HN 0.927 nan 8.190 nan 0.000 0.426 83 A N 5.356 128.016 122.820 -0.266 0.000 2.388 83 A HA 0.628 4.948 4.320 -0.000 0.000 0.257 83 A C -0.332 177.113 177.584 -0.233 0.000 1.095 83 A CA -0.155 51.500 52.037 -0.637 0.000 0.791 83 A CB -0.037 18.521 19.000 -0.738 0.000 1.029 83 A HN 0.679 nan 8.150 nan 0.000 0.489 84 F N 0.742 120.555 119.950 -0.229 0.000 2.553 84 F HA 0.362 4.889 4.527 -0.000 0.000 0.356 84 F C 1.023 176.762 175.800 -0.101 0.000 1.142 84 F CA 0.699 58.632 58.000 -0.113 0.000 1.322 84 F CB 0.574 39.521 39.000 -0.090 0.000 1.126 84 F HN 0.775 nan 8.300 nan 0.000 0.599 85 A N 1.640 124.556 122.820 0.160 0.000 3.981 85 A HA 0.833 5.153 4.320 -0.000 0.000 0.153 85 A C 1.039 178.623 177.584 0.001 0.000 1.090 85 A CA -0.009 52.058 52.037 0.050 0.000 0.990 85 A CB -0.427 18.592 19.000 0.032 0.000 1.553 85 A HN 1.388 nan 8.150 nan 0.000 0.696 86 G N -0.738 108.033 108.800 -0.048 0.000 2.591 86 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.298 86 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.298 86 G C 0.535 175.351 174.900 -0.141 0.000 1.195 86 G CA 1.251 46.258 45.100 -0.155 0.000 0.989 86 G HN 1.109 nan 8.290 nan 0.000 0.551 87 H N 1.500 120.566 119.070 -0.007 0.000 2.553 87 H HA 0.335 4.891 4.556 -0.000 0.000 0.265 87 H C 1.277 176.600 175.328 -0.008 0.000 0.964 87 H CA 0.213 56.261 56.048 0.000 0.000 1.156 87 H CB 0.174 29.945 29.762 0.015 0.000 1.411 87 H HN 0.508 nan 8.280 nan 0.000 0.558 88 R N 0.070 120.612 120.500 0.070 0.000 3.333 88 R HA -0.154 4.186 4.340 -0.000 0.000 0.256 88 R C -0.898 175.405 176.300 0.005 0.000 1.010 88 R CA 0.317 56.437 56.100 0.033 0.000 0.680 88 R CB -1.655 28.671 30.300 0.043 0.000 1.102 88 R HN 0.315 nan 8.270 nan 0.000 0.440 89 A N 0.414 123.230 122.820 -0.006 0.000 2.319 89 A HA 0.588 4.908 4.320 -0.000 0.000 0.310 89 A C 0.057 177.558 177.584 -0.138 0.000 1.152 89 A CA -0.525 51.484 52.037 -0.046 0.000 0.783 89 A CB 1.479 20.562 19.000 0.139 0.000 1.184 89 A HN 0.067 nan 8.150 nan 0.000 0.474 90 V N 3.054 122.782 119.914 -0.309 0.000 2.370 90 V HA 0.506 4.626 4.120 -0.000 0.000 0.279 90 V C -0.972 174.894 176.094 -0.380 0.000 1.029 90 V CA -0.003 62.143 62.300 -0.257 0.000 0.870 90 V CB 0.368 31.980 31.823 -0.351 0.000 0.984 90 V HN 0.697 nan 8.190 nan 0.000 0.451 91 F N 3.123 123.112 119.950 0.065 0.000 2.539 91 F HA 0.834 5.361 4.527 -0.000 0.000 0.318 91 F C 0.723 176.459 175.800 -0.106 0.000 1.135 91 F CA 0.525 58.527 58.000 0.003 0.000 0.915 91 F CB 2.033 41.005 39.000 -0.046 0.000 1.176 91 F HN 0.840 nan 8.300 nan 0.000 0.440 92 G N 2.029 110.881 108.800 0.087 0.000 2.445 92 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.212 92 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.212 92 G C -0.153 174.719 174.900 -0.046 0.000 1.217 92 G CA -0.190 44.827 45.100 -0.139 0.000 1.002 92 G HN 0.830 nan 8.290 nan 0.000 0.574 93 F N -1.393 118.579 119.950 0.038 0.000 2.208 93 F HA -0.266 4.261 4.527 -0.000 0.000 0.342 93 F C 2.220 178.086 175.800 0.110 0.000 1.315 93 F CA 2.152 60.173 58.000 0.036 0.000 1.018 93 F CB -1.159 37.782 39.000 -0.099 0.000 3.928 93 F HN 0.577 nan 8.300 nan 0.000 0.148 94 R N 1.443 122.147 120.500 0.340 0.000 2.334 94 R HA 0.411 4.751 4.340 -0.000 0.000 0.216 94 R C 1.123 177.513 176.300 0.151 0.000 0.905 94 R CA 0.605 56.829 56.100 0.207 0.000 1.064 94 R CB 0.266 30.674 30.300 0.181 0.000 1.046 94 R HN 0.961 nan 8.270 nan 0.000 0.508 95 G N 1.781 110.681 108.800 0.167 0.000 2.198 95 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 95 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 95 G C 0.407 175.360 174.900 0.088 0.000 1.042 95 G CA 0.359 45.528 45.100 0.115 0.000 0.791 95 G HN 0.454 nan 8.290 nan 0.000 0.502 96 E N -1.369 118.895 120.200 0.106 0.000 2.385 96 E HA 0.188 4.538 4.350 -0.000 0.000 0.194 96 E C 2.305 178.932 176.600 0.045 0.000 1.013 96 E CA 0.935 57.379 56.400 0.073 0.000 0.866 96 E CB 0.441 30.191 29.700 0.084 0.000 0.832 96 E HN 0.647 nan 8.360 nan 0.000 0.500 97 V N -0.727 119.203 119.914 0.025 0.000 3.001 97 V HA 0.027 4.147 4.120 -0.000 0.000 0.228 97 V C 0.113 176.118 176.094 -0.148 0.000 1.204 97 V CA 0.142 62.410 62.300 -0.054 0.000 1.247 97 V CB 0.422 32.197 31.823 -0.080 0.000 1.093 97 V HN 0.161 nan 8.190 nan 0.000 0.504 98 M N 1.100 120.555 119.600 -0.243 0.000 2.253 98 M HA -0.086 4.394 4.480 -0.000 0.000 0.195 98 M C 0.274 176.139 176.300 -0.724 0.000 0.512 98 M CA 1.312 56.358 55.300 -0.422 0.000 0.442 98 M CB -2.839 29.735 32.600 -0.044 0.000 1.189 98 M HN 1.001 nan 8.290 nan 0.000 0.923 99 G N -0.417 107.760 108.800 -1.039 0.000 2.323 99 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 99 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 99 G C -3.362 171.290 174.900 -0.414 0.000 1.278 99 G CA -0.752 43.952 45.100 -0.659 0.000 0.860 99 G HN 0.140 nan 8.290 nan 0.000 0.504 100 P HA 0.540 nan 4.420 nan 0.000 0.272 100 P C -0.153 177.101 177.300 -0.077 0.000 1.223 100 P CA 0.431 63.480 63.100 -0.086 0.000 0.784 100 P CB 1.920 33.604 31.700 -0.027 0.000 0.923 101 L N 0.000 121.196 121.223 -0.045 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 101 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502