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 3lo3_1_B DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.611 174.600 0.018 0.000 1.055 -1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 -1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 0 N N 1.839 120.550 118.700 0.018 0.000 2.476 0 N HA 0.561 5.301 4.740 0.000 0.000 0.275 0 N C -0.111 175.414 175.510 0.025 0.000 1.190 0 N CA 0.226 53.288 53.050 0.019 0.000 0.977 0 N CB 1.432 39.928 38.487 0.015 0.000 1.200 0 N HN 0.356 nan 8.380 nan 0.000 0.515 1 A N 1.143 123.979 122.820 0.026 0.000 3.056 1 A HA 0.228 4.548 4.320 0.000 0.000 0.274 1 A C 0.156 177.754 177.584 0.024 0.000 1.661 1 A CA -0.547 51.511 52.037 0.034 0.000 1.363 1 A CB -1.399 17.621 19.000 0.034 0.000 1.139 1 A HN 0.657 nan 8.150 nan 0.000 0.598 2 T N 1.808 116.368 114.554 0.010 0.000 2.933 2 T HA 0.337 4.687 4.350 0.000 0.000 0.306 2 T C 0.585 175.215 174.700 -0.117 0.000 1.045 2 T CA 1.160 63.210 62.100 -0.083 0.000 1.143 2 T CB 0.522 69.329 68.868 -0.102 0.000 1.003 2 T HN 0.906 nan 8.240 nan 0.000 0.540 3 A N 3.031 125.713 122.820 -0.230 0.000 2.380 3 A HA 0.786 5.106 4.320 0.000 0.000 0.315 3 A C -1.468 175.965 177.584 -0.252 0.000 1.101 3 A CA -0.821 51.160 52.037 -0.093 0.000 0.771 3 A CB 1.134 20.152 19.000 0.029 0.000 1.287 3 A HN 0.816 nan 8.150 nan 0.000 0.436 4 Y N 0.155 120.545 120.300 0.149 0.000 2.477 4 Y HA 0.601 5.151 4.550 0.000 0.000 0.347 4 Y C -0.192 175.797 175.900 0.150 0.000 0.981 4 Y CA -0.575 57.615 58.100 0.149 0.000 1.033 4 Y CB 2.068 40.564 38.460 0.060 0.000 1.245 4 Y HN 0.506 nan 8.280 nan 0.000 0.455 5 I N 4.374 125.141 120.570 0.329 0.000 2.377 5 I HA 0.395 4.565 4.170 0.000 0.000 0.293 5 I C -0.702 175.482 176.117 0.111 0.000 0.987 5 I CA -0.587 60.848 61.300 0.225 0.000 1.185 5 I CB 1.286 39.471 38.000 0.308 0.000 1.341 5 I HN 0.448 nan 8.210 nan 0.000 0.455 6 I N 7.162 127.761 120.570 0.049 0.000 2.330 6 I HA 0.313 4.483 4.170 0.000 0.000 0.289 6 I C -0.128 175.903 176.117 -0.143 0.000 1.001 6 I CA -0.797 60.488 61.300 -0.024 0.000 1.193 6 I CB 1.694 39.699 38.000 0.008 0.000 1.345 6 I HN 0.294 nan 8.210 nan 0.000 0.461 7 V N 4.146 123.904 119.914 -0.261 0.000 2.612 7 V HA 0.935 5.055 4.120 0.000 0.000 0.301 7 V C 0.009 176.011 176.094 -0.153 0.000 1.046 7 V CA -0.142 61.896 62.300 -0.436 0.000 0.946 7 V CB 1.605 32.886 31.823 -0.903 0.000 1.003 7 V HN 0.812 nan 8.190 nan 0.000 0.459 8 G N 6.437 115.162 108.800 -0.125 0.000 2.544 8 G HA2 0.678 4.638 3.960 0.000 0.000 0.313 8 G HA3 0.678 4.638 3.960 0.000 0.000 0.313 8 G C -1.036 173.534 174.900 -0.549 0.000 1.316 8 G CA -0.524 44.559 45.100 -0.028 0.000 0.944 8 G HN 1.406 nan 8.290 nan 0.000 0.489 9 L N -0.200 120.801 121.223 -0.372 0.000 2.409 9 L HA 0.954 5.294 4.340 0.000 0.000 0.255 9 L C -1.209 175.627 176.870 -0.057 0.000 1.027 9 L CA -0.925 53.703 54.840 -0.354 0.000 0.834 9 L CB 1.324 43.312 42.059 -0.118 0.000 1.426 9 L HN 0.356 nan 8.230 nan 0.000 0.411 10 T N 1.453 116.026 114.554 0.032 0.000 3.143 10 T HA 0.525 4.875 4.350 0.000 0.000 0.312 10 T C -2.789 171.947 174.700 0.059 0.000 0.986 10 T CA -0.708 61.458 62.100 0.111 0.000 1.024 10 T CB 1.903 70.891 68.868 0.200 0.000 1.030 10 T HN 0.502 nan 8.240 nan 0.000 0.448 11 P HA 0.319 nan 4.420 nan 0.000 0.271 11 P C 0.159 177.478 177.300 0.031 0.000 1.220 11 P CA -0.242 62.881 63.100 0.038 0.000 0.768 11 P CB 1.163 32.888 31.700 0.041 0.000 0.848 12 K N 1.177 121.590 120.400 0.022 0.000 2.786 12 K HA 0.109 4.429 4.320 0.000 0.000 0.224 12 K C 0.422 177.031 176.600 0.015 0.000 1.089 12 K CA -0.190 56.107 56.287 0.016 0.000 1.162 12 K CB -0.156 32.349 32.500 0.008 0.000 1.585 12 K HN 0.394 nan 8.250 nan 0.000 0.466 13 D N 1.001 121.408 120.400 0.012 0.000 2.344 13 D HA 0.111 4.751 4.640 0.000 0.000 0.253 13 D C 0.520 176.833 176.300 0.023 0.000 1.255 13 D CA 0.013 54.021 54.000 0.014 0.000 0.894 13 D CB 1.502 42.307 40.800 0.008 0.000 1.067 13 D HN 0.405 nan 8.370 nan 0.000 0.492 14 A N 4.559 127.394 122.820 0.024 0.000 1.883 14 A HA -0.213 4.107 4.320 0.000 0.000 0.217 14 A C 1.960 179.565 177.584 0.035 0.000 1.186 14 A CA 1.433 53.488 52.037 0.031 0.000 0.624 14 A CB -0.374 18.642 19.000 0.027 0.000 0.822 14 A HN 0.751 nan 8.150 nan 0.000 0.444 15 E N -0.539 119.678 120.200 0.028 0.000 2.038 15 E HA -0.265 4.085 4.350 0.000 0.000 0.195 15 E C 2.035 178.658 176.600 0.038 0.000 1.000 15 E CA 1.686 58.104 56.400 0.029 0.000 0.803 15 E CB -0.089 29.624 29.700 0.021 0.000 0.750 15 E HN 0.430 nan 8.360 nan 0.000 0.448 16 K N 0.296 120.717 120.400 0.034 0.000 2.147 16 K HA -0.135 4.185 4.320 0.000 0.000 0.205 16 K C 1.921 178.567 176.600 0.076 0.000 1.049 16 K CA 0.515 56.827 56.287 0.042 0.000 0.936 16 K CB -0.287 32.225 32.500 0.021 0.000 0.722 16 K HN 0.089 nan 8.250 nan 0.000 0.446 17 L N 0.955 122.223 121.223 0.075 0.000 2.201 17 L HA -0.113 4.227 4.340 0.000 0.000 0.212 17 L C 2.135 179.101 176.870 0.160 0.000 1.105 17 L CA 1.690 56.600 54.840 0.117 0.000 0.775 17 L CB -0.383 41.727 42.059 0.085 0.000 0.913 17 L HN 0.305 nan 8.230 nan 0.000 0.440 18 Q N -1.343 118.519 119.800 0.103 0.000 2.212 18 Q HA -0.160 4.180 4.340 0.000 0.000 0.199 18 Q C 2.013 178.057 176.000 0.074 0.000 0.950 18 Q CA 0.894 56.746 55.803 0.083 0.000 0.863 18 Q CB 0.085 28.855 28.738 0.054 0.000 0.944 18 Q HN 0.626 nan 8.270 nan 0.000 0.465 19 Q N -0.535 119.311 119.800 0.077 0.000 2.084 19 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 19 Q C 1.845 177.894 176.000 0.082 0.000 0.978 19 Q CA 1.830 57.670 55.803 0.062 0.000 0.844 19 Q CB -0.238 28.532 28.738 0.055 0.000 0.898 19 Q HN 0.428 nan 8.270 nan 0.000 0.426 20 Y N 0.447 120.753 120.300 0.010 0.000 2.114 20 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 20 Y C 2.176 178.106 175.900 0.051 0.000 1.143 20 Y CA 1.858 59.967 58.100 0.015 0.000 1.135 20 Y CB -0.792 37.684 38.460 0.026 0.000 0.980 20 Y HN 0.057 nan 8.280 nan 0.000 0.499 21 G N -0.061 108.735 108.800 -0.006 0.000 2.442 21 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 21 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 21 G C 1.803 176.643 174.900 -0.100 0.000 1.141 21 G CA 1.062 46.112 45.100 -0.084 0.000 0.763 21 G HN 0.653 nan 8.290 nan 0.000 0.554 22 A N 0.630 123.420 122.820 -0.051 0.000 1.902 22 A HA 0.008 4.328 4.320 0.000 0.000 0.217 22 A C 2.423 179.975 177.584 -0.055 0.000 1.181 22 A CA 1.496 53.513 52.037 -0.035 0.000 0.623 22 A CB -0.321 18.674 19.000 -0.010 0.000 0.818 22 A HN 0.341 nan 8.150 nan 0.000 0.443 23 R N -1.100 119.346 120.500 -0.089 0.000 2.240 23 R HA 0.049 4.389 4.340 0.000 0.000 0.203 23 R C 1.941 178.201 176.300 -0.067 0.000 1.011 23 R CA 0.884 56.941 56.100 -0.072 0.000 1.007 23 R CB -0.239 30.019 30.300 -0.070 0.000 0.911 23 R HN 0.430 nan 8.270 nan 0.000 0.468 24 V N 0.659 120.491 119.914 -0.136 0.000 2.407 24 V HA -0.104 4.016 4.120 0.000 0.000 0.245 24 V C 2.161 178.323 176.094 0.114 0.000 1.041 24 V CA 1.896 64.189 62.300 -0.012 0.000 1.040 24 V CB -0.212 31.538 31.823 -0.121 0.000 0.671 24 V HN 0.324 nan 8.190 nan 0.000 0.455 25 A N 0.711 123.554 122.820 0.038 0.000 1.958 25 A HA -0.279 4.041 4.320 0.000 0.000 0.221 25 A C 2.559 180.189 177.584 0.075 0.000 1.178 25 A CA 3.026 55.085 52.037 0.038 0.000 0.642 25 A CB -1.141 17.861 19.000 0.002 0.000 0.816 25 A HN 0.940 nan 8.150 nan 0.000 0.453 26 S N -0.030 115.721 115.700 0.084 0.000 2.356 26 S HA -0.224 4.246 4.470 0.000 0.000 0.223 26 S C 2.043 176.753 174.600 0.184 0.000 1.032 26 S CA 2.165 60.425 58.200 0.100 0.000 1.005 26 S CB -1.774 61.470 63.200 0.073 0.000 0.867 26 S HN 0.956 nan 8.310 nan 0.000 0.449 27 T N 0.703 115.419 114.554 0.270 0.000 2.897 27 T HA 0.040 4.390 4.350 0.000 0.000 0.271 27 T C 1.718 176.800 174.700 0.638 0.000 1.084 27 T CA 1.238 63.608 62.100 0.451 0.000 1.123 27 T CB -0.773 68.416 68.868 0.535 0.000 0.865 27 T HN 0.404 nan 8.240 nan 0.000 0.496 28 L N 0.373 121.830 121.223 0.390 0.000 2.131 28 L HA 0.243 4.583 4.340 0.000 0.000 0.206 28 L C 3.218 180.196 176.870 0.180 0.000 1.087 28 L CA 0.878 55.799 54.840 0.135 0.000 0.767 28 L CB -0.582 41.371 42.059 -0.177 0.000 0.917 28 L HN 0.364 nan 8.230 nan 0.000 0.441 29 A N -0.297 122.605 122.820 0.136 0.000 2.121 29 A HA -0.202 4.118 4.320 0.000 0.000 0.218 29 A C 2.310 179.941 177.584 0.078 0.000 1.154 29 A CA 1.298 53.379 52.037 0.073 0.000 0.679 29 A CB -0.346 18.678 19.000 0.039 0.000 0.795 29 A HN 0.295 nan 8.150 nan 0.000 0.458 30 K N -1.498 118.976 120.400 0.124 0.000 2.296 30 K HA -0.056 4.264 4.320 0.000 0.000 0.200 30 K C 0.348 176.795 176.600 -0.255 0.000 1.048 30 K CA 0.989 57.230 56.287 -0.078 0.000 0.966 30 K CB -0.093 32.323 32.500 -0.139 0.000 0.754 30 K HN 0.625 nan 8.250 nan 0.000 0.466 31 Y N -0.013 120.403 120.300 0.192 0.000 2.555 31 Y HA 0.213 4.763 4.550 0.000 0.000 0.259 31 Y C 0.272 176.291 175.900 0.198 0.000 1.179 31 Y CA -0.368 57.871 58.100 0.233 0.000 1.230 31 Y CB 0.802 39.482 38.460 0.367 0.000 1.146 31 Y HN -0.079 nan 8.280 nan 0.000 0.526 32 S N -0.155 115.646 115.700 0.169 0.000 3.635 32 S HA -0.179 4.291 4.470 0.000 0.000 0.328 32 S C 0.939 175.493 174.600 -0.077 0.000 1.135 32 S CA 0.236 58.464 58.200 0.047 0.000 0.942 32 S CB -1.649 61.582 63.200 0.052 0.000 0.930 32 S HN 0.767 nan 8.310 nan 0.000 0.512 33 G N 0.393 109.089 108.800 -0.173 0.000 2.527 33 G HA2 0.476 4.436 3.960 0.000 0.000 0.248 33 G HA3 0.476 4.436 3.960 0.000 0.000 0.248 33 G C -0.380 174.207 174.900 -0.520 0.000 1.231 33 G CA -0.118 44.547 45.100 -0.725 0.000 0.838 33 G HN 0.473 nan 8.290 nan 0.000 0.570 34 E N 0.081 119.914 120.200 -0.612 0.000 2.363 34 E HA 0.319 4.669 4.350 0.000 0.000 0.281 34 E C -1.381 175.028 176.600 -0.319 0.000 0.953 34 E CA -0.734 55.453 56.400 -0.355 0.000 0.778 34 E CB 2.280 31.832 29.700 -0.245 0.000 1.220 34 E HN 0.281 nan 8.360 nan 0.000 0.431 35 V N 5.763 125.552 119.914 -0.209 0.000 2.405 35 V HA 0.057 4.177 4.120 0.000 0.000 0.264 35 V C 1.114 177.149 176.094 -0.098 0.000 1.048 35 V CA 0.109 62.321 62.300 -0.148 0.000 0.966 35 V CB 0.805 32.569 31.823 -0.099 0.000 1.015 35 V HN 0.780 nan 8.190 nan 0.000 0.477 36 L N 6.182 127.360 121.223 -0.074 0.000 2.068 36 L HA 0.226 4.566 4.340 0.000 0.000 0.204 36 L C 0.594 177.445 176.870 -0.030 0.000 1.076 36 L CA 1.720 56.541 54.840 -0.032 0.000 0.753 36 L CB 0.422 42.493 42.059 0.021 0.000 0.910 36 L HN 0.486 nan 8.230 nan 0.000 0.439 37 V N -0.940 118.954 119.914 -0.033 0.000 3.147 37 V HA 0.405 4.525 4.120 0.000 0.000 0.299 37 V C -1.634 174.445 176.094 -0.026 0.000 1.302 37 V CA -0.816 61.467 62.300 -0.029 0.000 1.015 37 V CB 2.307 34.112 31.823 -0.029 0.000 1.086 37 V HN 0.368 nan 8.190 nan 0.000 0.437 38 K N 3.072 123.463 120.400 -0.016 0.000 2.482 38 K HA 0.999 5.319 4.320 0.000 0.000 0.257 38 K C -0.468 176.133 176.600 0.001 0.000 0.969 38 K CA -0.466 55.818 56.287 -0.005 0.000 0.842 38 K CB 2.587 35.090 32.500 0.006 0.000 1.359 38 K HN 1.555 nan 8.250 nan 0.000 0.441 39 G N 0.200 109.007 108.800 0.012 0.000 2.358 39 G HA2 0.156 4.116 3.960 0.000 0.000 0.303 39 G HA3 0.156 4.116 3.960 0.000 0.000 0.303 39 G C -1.331 173.586 174.900 0.028 0.000 1.537 39 G CA -1.009 44.100 45.100 0.016 0.000 0.928 39 G HN 0.471 nan 8.290 nan 0.000 0.656 40 S N -1.260 114.460 115.700 0.033 0.000 2.573 40 S HA 0.415 4.885 4.470 0.000 0.000 0.277 40 S C 0.731 175.357 174.600 0.042 0.000 1.346 40 S CA -0.322 57.907 58.200 0.047 0.000 1.034 40 S CB 1.284 64.509 63.200 0.041 0.000 0.879 40 S HN 0.822 nan 8.310 nan 0.000 0.528 41 V N 2.446 122.401 119.914 0.069 0.000 2.465 41 V HA 0.294 4.414 4.120 0.000 0.000 0.279 41 V C 0.337 176.458 176.094 0.044 0.000 1.045 41 V CA -0.280 62.054 62.300 0.058 0.000 0.938 41 V CB 1.347 33.256 31.823 0.144 0.000 0.986 41 V HN 0.845 nan 8.190 nan 0.000 0.467 42 E N 3.652 123.861 120.200 0.016 0.000 2.165 42 E HA 0.359 4.709 4.350 0.000 0.000 0.266 42 E C -0.699 175.906 176.600 0.008 0.000 0.889 42 E CA -0.837 55.573 56.400 0.017 0.000 0.756 42 E CB 1.429 31.134 29.700 0.009 0.000 1.131 42 E HN 0.651 nan 8.360 nan 0.000 0.411 43 Q N 4.076 123.891 119.800 0.025 0.000 2.286 43 Q HA 0.126 4.467 4.340 0.000 0.000 0.267 43 Q C -0.002 176.011 176.000 0.022 0.000 1.028 43 Q CA 0.439 56.255 55.803 0.021 0.000 0.901 43 Q CB 0.952 29.714 28.738 0.040 0.000 1.183 43 Q HN 0.789 nan 8.270 nan 0.000 0.392 44 L N 2.768 124.004 121.223 0.022 0.000 2.556 44 L HA 0.300 4.640 4.340 0.000 0.000 0.226 44 L C 0.275 177.220 176.870 0.126 0.000 1.089 44 L CA 0.014 54.882 54.840 0.047 0.000 0.864 44 L CB 0.341 42.414 42.059 0.023 0.000 1.067 44 L HN 0.713 nan 8.230 nan 0.000 0.477 45 H N -1.274 117.789 119.070 -0.012 0.000 3.057 45 H HA 0.337 4.893 4.556 0.000 0.000 0.308 45 H C -0.175 175.158 175.328 0.008 0.000 1.276 45 H CA 0.143 56.189 56.048 -0.004 0.000 1.325 45 H CB 1.379 31.135 29.762 -0.010 0.000 1.963 45 H HN 0.135 nan 8.280 nan 0.000 0.524 46 G N 3.147 111.512 108.800 -0.726 0.000 2.553 46 G HA2 -0.206 3.754 3.960 0.000 0.000 0.242 46 G HA3 -0.206 3.754 3.960 0.000 0.000 0.242 46 G C -1.145 173.646 174.900 -0.182 0.000 1.277 46 G CA 0.138 44.910 45.100 -0.547 0.000 0.910 46 G HN 0.701 nan 8.290 nan 0.000 0.576 47 K N -1.285 119.064 120.400 -0.086 0.000 2.444 47 K HA 0.730 5.050 4.320 0.000 0.000 0.252 47 K C -1.683 175.002 176.600 0.142 0.000 0.993 47 K CA -0.684 55.611 56.287 0.013 0.000 0.847 47 K CB 2.502 34.994 32.500 -0.014 0.000 1.340 47 K HN 0.679 nan 8.250 nan 0.000 0.446 48 F N 2.149 122.066 119.950 -0.055 0.000 2.651 48 F HA 0.096 4.623 4.527 -0.000 0.000 0.329 48 F C 0.299 176.057 175.800 -0.069 0.000 1.186 48 F CA -0.737 57.240 58.000 -0.039 0.000 1.046 48 F CB 1.298 40.295 39.000 -0.005 0.000 1.296 48 F HN 0.593 nan 8.300 nan 0.000 0.497 49 E N 3.468 123.292 120.200 -0.627 0.000 2.511 49 E HA 0.011 4.361 4.350 0.000 0.000 0.196 49 E C -0.509 175.659 176.600 -0.719 0.000 1.066 49 E CA 0.632 56.674 56.400 -0.596 0.000 0.871 49 E CB -0.222 29.111 29.700 -0.611 0.000 0.863 49 E HN 0.476 nan 8.360 nan 0.000 0.520 50 H N 0.553 119.248 119.070 -0.624 0.000 2.621 50 H HA 0.326 4.882 4.556 0.000 0.000 0.360 50 H C 0.868 176.188 175.328 -0.012 0.000 1.163 50 H CA -0.828 55.012 56.048 -0.346 0.000 1.194 50 H CB 1.989 31.475 29.762 -0.459 0.000 1.649 50 H HN -0.143 nan 8.280 nan 0.000 0.532 51 K N 0.722 121.231 120.400 0.182 0.000 2.076 51 K HA 0.202 4.522 4.320 0.000 0.000 0.204 51 K C 0.688 177.392 176.600 0.174 0.000 1.051 51 K CA 0.540 56.916 56.287 0.149 0.000 0.949 51 K CB 0.493 33.052 32.500 0.098 0.000 0.726 51 K HN 0.568 nan 8.250 nan 0.000 0.443 52 A N 0.610 123.537 122.820 0.177 0.000 2.532 52 A HA 0.603 4.923 4.320 0.000 0.000 0.290 52 A C -1.278 176.395 177.584 0.149 0.000 1.143 52 A CA -0.651 51.469 52.037 0.139 0.000 0.728 52 A CB 1.705 20.754 19.000 0.081 0.000 1.317 52 A HN 0.033 nan 8.150 nan 0.000 0.414 53 Q N -0.088 119.764 119.800 0.086 0.000 2.359 53 Q HA 0.614 4.954 4.340 0.000 0.000 0.274 53 Q C -1.640 174.359 176.000 -0.002 0.000 1.074 53 Q CA -0.712 55.121 55.803 0.049 0.000 0.810 53 Q CB 2.604 31.354 28.738 0.020 0.000 1.342 53 Q HN 0.527 nan 8.270 nan 0.000 0.427 54 V N 2.570 122.461 119.914 -0.038 0.000 2.735 54 V HA 0.543 4.663 4.120 0.000 0.000 0.310 54 V C -0.805 175.250 176.094 -0.065 0.000 1.061 54 V CA -0.895 61.377 62.300 -0.047 0.000 0.913 54 V CB 2.062 33.860 31.823 -0.041 0.000 1.005 54 V HN 0.720 nan 8.190 nan 0.000 0.428 55 I N 4.837 125.379 120.570 -0.047 0.000 2.410 55 I HA 0.631 4.801 4.170 0.000 0.000 0.286 55 I C -1.389 174.711 176.117 -0.029 0.000 1.009 55 I CA -0.198 61.089 61.300 -0.022 0.000 1.111 55 I CB 1.256 39.250 38.000 -0.011 0.000 1.262 55 I HN 0.320 nan 8.210 nan 0.000 0.443 56 L N 6.607 127.807 121.223 -0.039 0.000 2.312 56 L HA 0.551 4.891 4.340 0.000 0.000 0.281 56 L C 0.189 176.966 176.870 -0.156 0.000 1.070 56 L CA -0.070 54.655 54.840 -0.192 0.000 0.805 56 L CB 0.953 42.853 42.059 -0.265 0.000 1.174 56 L HN 0.723 nan 8.230 nan 0.000 0.434 57 E N 2.544 122.498 120.200 -0.409 0.000 2.176 57 E HA 0.547 4.897 4.350 0.000 0.000 0.267 57 E C -1.595 174.580 176.600 -0.709 0.000 0.893 57 E CA -0.391 55.726 56.400 -0.471 0.000 0.761 57 E CB 1.047 30.577 29.700 -0.282 0.000 1.133 57 E HN 0.331 nan 8.360 nan 0.000 0.409 58 F N 3.355 123.110 119.950 -0.325 0.000 2.598 58 F HA 0.411 4.938 4.527 0.000 0.000 0.327 58 F C -1.700 173.991 175.800 -0.181 0.000 1.057 58 F CA -2.189 55.697 58.000 -0.191 0.000 0.957 58 F CB 1.719 40.653 39.000 -0.110 0.000 1.278 58 F HN 0.403 nan 8.300 nan 0.000 0.484 59 P HA 0.045 nan 4.420 nan 0.000 0.236 59 P C -0.659 176.667 177.300 0.044 0.000 1.177 59 P CA 0.636 63.758 63.100 0.037 0.000 0.773 59 P CB 0.319 32.050 31.700 0.051 0.000 0.878 60 S N -2.708 113.041 115.700 0.082 0.000 2.552 60 S HA 0.388 4.858 4.470 0.000 0.000 0.272 60 S C 0.658 175.286 174.600 0.047 0.000 1.150 60 S CA -0.911 57.322 58.200 0.055 0.000 0.849 60 S CB 1.813 65.048 63.200 0.058 0.000 1.113 60 S HN -0.113 nan 8.310 nan 0.000 0.458 61 R N 0.966 121.484 120.500 0.031 0.000 2.096 61 R HA -0.111 4.229 4.340 0.000 0.000 0.240 61 R C 1.612 177.923 176.300 0.019 0.000 1.139 61 R CA 2.041 58.154 56.100 0.020 0.000 0.952 61 R CB -0.403 29.912 30.300 0.024 0.000 0.854 61 R HN 0.746 nan 8.270 nan 0.000 0.436 62 E N 0.604 120.826 120.200 0.036 0.000 2.118 62 E HA -0.197 4.153 4.350 0.000 0.000 0.195 62 E C 1.545 178.215 176.600 0.116 0.000 0.992 62 E CA 1.361 57.803 56.400 0.070 0.000 0.804 62 E CB -0.227 29.509 29.700 0.059 0.000 0.741 62 E HN 0.447 nan 8.360 nan 0.000 0.458 63 D N -0.146 120.310 120.400 0.094 0.000 2.183 63 D HA -0.053 4.587 4.640 0.000 0.000 0.203 63 D C 1.767 177.953 176.300 -0.190 0.000 0.969 63 D CA 1.109 55.200 54.000 0.153 0.000 0.842 63 D CB -0.083 40.860 40.800 0.238 0.000 0.957 63 D HN 0.138 nan 8.370 nan 0.000 0.484 64 A N 0.174 122.669 122.820 -0.542 0.000 1.858 64 A HA -0.217 4.103 4.320 0.000 0.000 0.216 64 A C 2.208 179.523 177.584 -0.448 0.000 1.190 64 A CA 1.220 52.498 52.037 -1.266 0.000 0.617 64 A CB -1.129 17.405 19.000 -0.777 0.000 0.827 64 A HN 0.321 nan 8.150 nan 0.000 0.443 65 Y N 1.507 121.674 120.300 -0.221 0.000 2.128 65 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 65 Y C 2.194 178.112 175.900 0.030 0.000 1.154 65 Y CA 2.229 60.317 58.100 -0.020 0.000 1.149 65 Y CB -0.212 38.278 38.460 0.050 0.000 0.976 65 Y HN 0.340 nan 8.280 nan 0.000 0.505 66 N N -0.480 118.288 118.700 0.114 0.000 2.223 66 N HA -0.223 4.517 4.740 0.000 0.000 0.185 66 N C 1.464 176.668 175.510 -0.509 0.000 1.016 66 N CA 1.517 54.573 53.050 0.010 0.000 0.863 66 N CB -1.031 37.628 38.487 0.288 0.000 0.983 66 N HN 0.682 nan 8.380 nan 0.000 0.429 67 W N 0.951 121.659 121.300 -0.986 0.000 2.379 67 W HA -0.159 4.501 4.660 -0.000 0.000 0.307 67 W C 2.257 178.396 176.519 -0.633 0.000 1.200 67 W CA 0.942 57.584 57.345 -1.172 0.000 1.297 67 W CB -0.903 28.143 29.460 -0.691 0.000 1.140 67 W HN 0.067 nan 8.180 nan 0.000 0.507 68 Y N 0.405 120.187 120.300 -0.865 0.000 2.256 68 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 68 Y C 1.951 177.261 175.900 -0.985 0.000 1.155 68 Y CA 2.629 59.973 58.100 -1.260 0.000 1.203 68 Y CB -0.714 37.228 38.460 -0.863 0.000 0.980 68 Y HN 0.092 nan 8.280 nan 0.000 0.530 69 H N -0.899 117.868 119.070 -0.505 0.000 2.539 69 H HA 0.178 4.734 4.556 0.000 0.000 0.269 69 H C 0.909 176.072 175.328 -0.275 0.000 0.980 69 H CA 0.189 56.010 56.048 -0.379 0.000 1.152 69 H CB -0.013 29.511 29.762 -0.396 0.000 1.407 69 H HN 0.137 nan 8.280 nan 0.000 0.564 70 S N -0.088 115.462 115.700 -0.250 0.000 2.579 70 S HA -0.044 4.426 4.470 0.000 0.000 0.275 70 S C 1.310 175.864 174.600 -0.077 0.000 1.345 70 S CA -0.531 57.618 58.200 -0.084 0.000 1.031 70 S CB 1.610 64.791 63.200 -0.032 0.000 0.892 70 S HN 0.467 nan 8.310 nan 0.000 0.529 71 E N 0.914 121.109 120.200 -0.009 0.000 2.204 71 E HA -0.155 4.195 4.350 0.000 0.000 0.194 71 E C 1.918 178.489 176.600 -0.048 0.000 0.989 71 E CA 1.240 57.620 56.400 -0.032 0.000 0.824 71 E CB 0.019 29.716 29.700 -0.005 0.000 0.756 71 E HN 0.850 nan 8.360 nan 0.000 0.477 72 E N -0.158 120.039 120.200 -0.005 0.000 2.152 72 E HA -0.215 4.135 4.350 0.000 0.000 0.192 72 E C 1.802 178.370 176.600 -0.052 0.000 0.983 72 E CA 0.840 57.242 56.400 0.003 0.000 0.818 72 E CB -0.529 29.221 29.700 0.083 0.000 0.758 72 E HN 0.413 nan 8.360 nan 0.000 0.467 73 Y N 2.118 122.269 120.300 -0.249 0.000 2.286 73 Y HA -0.057 4.493 4.550 -0.000 0.000 0.293 73 Y C 2.385 178.052 175.900 -0.389 0.000 1.124 73 Y CA 1.388 59.245 58.100 -0.406 0.000 1.178 73 Y CB 0.120 38.032 38.460 -0.913 0.000 1.010 73 Y HN -0.123 nan 8.280 nan 0.000 0.536 74 Q N -0.074 119.520 119.800 -0.345 0.000 2.291 74 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 74 Q C 2.299 178.109 176.000 -0.317 0.000 0.976 74 Q CA 1.144 56.733 55.803 -0.358 0.000 0.875 74 Q CB -0.404 28.200 28.738 -0.222 0.000 0.927 74 Q HN 0.610 nan 8.270 nan 0.000 0.450 75 A N 0.038 122.706 122.820 -0.253 0.000 2.168 75 A HA -0.068 4.252 4.320 0.000 0.000 0.215 75 A C 1.792 179.251 177.584 -0.208 0.000 1.152 75 A CA 0.574 52.502 52.037 -0.182 0.000 0.716 75 A CB -0.082 18.846 19.000 -0.119 0.000 0.794 75 A HN 0.199 nan 8.150 nan 0.000 0.465 76 L N -0.596 120.424 121.223 -0.339 0.000 2.509 76 L HA 0.201 4.541 4.340 0.000 0.000 0.222 76 L C 1.972 178.699 176.870 -0.239 0.000 1.123 76 L CA 0.723 55.398 54.840 -0.275 0.000 0.856 76 L CB -0.369 41.438 42.059 -0.420 0.000 0.985 76 L HN 0.384 nan 8.230 nan 0.000 0.456 77 I N -1.074 119.289 120.570 -0.344 0.000 2.193 77 I HA -0.257 3.913 4.170 0.000 0.000 0.240 77 I C 2.377 178.375 176.117 -0.198 0.000 1.084 77 I CA 1.291 62.403 61.300 -0.313 0.000 1.365 77 I CB -0.217 37.582 38.000 -0.335 0.000 1.064 77 I HN 0.296 nan 8.210 nan 0.000 0.410 78 S N -0.400 115.210 115.700 -0.149 0.000 2.402 78 S HA -0.257 4.213 4.470 0.000 0.000 0.233 78 S C 1.986 176.533 174.600 -0.089 0.000 1.030 78 S CA 1.986 60.124 58.200 -0.104 0.000 1.003 78 S CB -1.042 62.110 63.200 -0.080 0.000 0.813 78 S HN 0.601 nan 8.310 nan 0.000 0.477 79 T N 0.822 115.328 114.554 -0.079 0.000 3.035 79 T HA 0.082 4.432 4.350 0.000 0.000 0.259 79 T C 1.868 176.524 174.700 -0.073 0.000 1.078 79 T CA 0.591 62.666 62.100 -0.042 0.000 1.132 79 T CB -0.348 68.522 68.868 0.005 0.000 0.900 79 T HN 0.449 nan 8.240 nan 0.000 0.480 80 R N 0.675 121.069 120.500 -0.176 0.000 2.080 80 R HA -0.138 4.202 4.340 0.000 0.000 0.236 80 R C 1.662 177.787 176.300 -0.292 0.000 1.137 80 R CA 2.346 58.146 56.100 -0.501 0.000 0.943 80 R CB -0.524 29.307 30.300 -0.781 0.000 0.846 80 R HN 0.375 nan 8.270 nan 0.000 0.431 81 D N 0.537 120.820 120.400 -0.194 0.000 2.219 81 D HA -0.120 4.520 4.640 0.000 0.000 0.205 81 D C 1.978 178.232 176.300 -0.075 0.000 0.970 81 D CA 0.870 54.799 54.000 -0.117 0.000 0.851 81 D CB -0.085 40.657 40.800 -0.096 0.000 0.943 81 D HN 0.324 nan 8.370 nan 0.000 0.488 82 L N 0.325 121.507 121.223 -0.069 0.000 2.109 82 L HA 0.067 4.407 4.340 0.000 0.000 0.207 82 L C 1.723 178.575 176.870 -0.030 0.000 1.086 82 L CA 0.572 55.389 54.840 -0.039 0.000 0.760 82 L CB -0.633 41.409 42.059 -0.028 0.000 0.910 82 L HN -0.019 nan 8.230 nan 0.000 0.437 86 S N 0.525 116.248 115.700 0.038 0.000 2.656 86 S HA 0.754 5.224 4.470 0.000 0.000 0.273 86 S C -1.593 173.060 174.600 0.089 0.000 1.168 86 S CA -0.900 57.255 58.200 -0.075 0.000 0.817 86 S CB 2.548 65.830 63.200 0.136 0.000 1.146 86 S HN 0.427 nan 8.310 nan 0.000 0.475 87 Q N 0.280 120.117 119.800 0.062 0.000 2.356 87 Q HA 0.712 5.052 4.340 0.000 0.000 0.270 87 Q C -1.803 174.399 176.000 0.337 0.000 1.058 87 Q CA -0.812 55.129 55.803 0.230 0.000 0.802 87 Q CB 1.583 30.427 28.738 0.178 0.000 1.303 87 Q HN 0.652 nan 8.270 nan 0.000 0.444 88 F N 1.359 121.318 119.950 0.016 0.000 2.493 88 F HA 0.390 4.917 4.527 -0.000 0.000 0.329 88 F C -0.430 175.357 175.800 -0.022 0.000 1.126 88 F CA -0.915 57.088 58.000 0.006 0.000 0.937 88 F CB 2.486 41.457 39.000 -0.048 0.000 1.146 88 F HN 0.502 nan 8.300 nan 0.000 0.442 89 Q N 3.346 123.225 119.800 0.131 0.000 2.330 89 Q HA 0.487 4.828 4.340 0.000 0.000 0.269 89 Q C -1.310 174.746 176.000 0.093 0.000 1.022 89 Q CA -0.751 55.109 55.803 0.094 0.000 0.796 89 Q CB 2.567 31.357 28.738 0.086 0.000 1.271 89 Q HN 0.482 nan 8.270 nan 0.000 0.450 90 L N 3.522 124.793 121.223 0.080 0.000 2.312 90 L HA 0.629 4.969 4.340 0.000 0.000 0.281 90 L C -1.323 175.607 176.870 0.100 0.000 1.070 90 L CA -0.128 54.770 54.840 0.096 0.000 0.805 90 L CB 0.596 42.708 42.059 0.087 0.000 1.174 90 L HN 0.698 nan 8.230 nan 0.000 0.434 91 I N 4.543 125.191 120.570 0.130 0.000 2.607 91 I HA 0.758 4.928 4.170 0.000 0.000 0.290 91 I C 0.156 176.365 176.117 0.154 0.000 1.129 91 I CA -0.337 61.039 61.300 0.128 0.000 1.042 91 I CB 1.897 39.973 38.000 0.126 0.000 1.242 91 I HN 0.820 nan 8.210 nan 0.000 0.421 92 G N 0.000 108.868 108.800 0.113 0.000 5.446 92 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 92 G CA 0.000 45.164 45.100 0.107 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925