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 2xrs_1_O DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.336 nan 4.420 nan 0.000 0.267 2 P C 0.081 177.387 177.300 0.010 0.000 1.200 2 P CA -0.026 63.082 63.100 0.014 0.000 0.772 2 P CB 0.471 32.187 31.700 0.026 0.000 0.855 3 Q N -0.435 119.367 119.800 0.004 0.000 2.317 3 Q HA 0.107 4.447 4.340 0.001 0.000 0.220 3 Q C 0.404 176.403 176.000 -0.002 0.000 0.873 3 Q CA 0.487 56.291 55.803 0.001 0.000 0.936 3 Q CB 0.575 29.312 28.738 -0.001 0.000 1.105 3 Q HN 0.731 nan 8.270 nan 0.000 0.520 4 T N -3.608 110.944 114.554 -0.004 0.000 2.864 4 T HA 0.378 4.728 4.350 0.001 0.000 0.299 4 T C 0.641 175.335 174.700 -0.011 0.000 1.166 4 T CA -0.805 61.289 62.100 -0.010 0.000 1.007 4 T CB 1.225 70.085 68.868 -0.013 0.000 1.219 4 T HN 0.043 nan 8.240 nan 0.000 0.506 5 I N 0.686 121.243 120.570 -0.022 0.000 2.286 5 I HA -0.141 4.029 4.170 0.001 0.000 0.248 5 I C 2.159 178.256 176.117 -0.033 0.000 1.115 5 I CA 1.700 62.980 61.300 -0.033 0.000 1.392 5 I CB -0.197 37.773 38.000 -0.050 0.000 1.065 5 I HN 0.870 nan 8.210 nan 0.000 0.418 6 T N 0.197 114.733 114.554 -0.031 0.000 2.777 6 T HA -0.176 4.174 4.350 0.001 0.000 0.266 6 T C 1.675 176.366 174.700 -0.015 0.000 1.040 6 T CA 1.475 63.557 62.100 -0.030 0.000 1.141 6 T CB -0.219 68.630 68.868 -0.032 0.000 0.868 6 T HN 0.436 nan 8.240 nan 0.000 0.444 7 E N 0.576 120.771 120.200 -0.009 0.000 2.058 7 E HA -0.119 4.231 4.350 0.001 0.000 0.194 7 E C 2.152 178.762 176.600 0.017 0.000 0.997 7 E CA 0.941 57.341 56.400 -0.001 0.000 0.801 7 E CB -0.256 29.443 29.700 -0.001 0.000 0.746 7 E HN 0.344 nan 8.360 nan 0.000 0.450 8 L N 0.221 121.462 121.223 0.030 0.000 2.017 8 L HA -0.201 4.139 4.340 0.001 0.000 0.208 8 L C 2.562 179.516 176.870 0.141 0.000 1.073 8 L CA 1.230 56.121 54.840 0.084 0.000 0.745 8 L CB -0.257 41.840 42.059 0.063 0.000 0.894 8 L HN 0.297 nan 8.230 nan 0.000 0.432 9 c N -0.592 118.039 118.600 0.053 0.000 2.413 9 c HA -0.163 4.407 4.570 0.001 0.000 0.276 9 c C 3.017 177.160 174.090 0.087 0.000 1.248 9 c CA 1.483 57.832 56.329 0.034 0.000 1.742 9 c CB -0.822 41.655 42.510 -0.055 0.000 2.017 9 c HN 0.643 nan 8.230 nan 0.000 0.481 10 S N 0.170 115.896 115.700 0.043 0.000 2.500 10 S HA -0.133 4.337 4.470 0.001 0.000 0.239 10 S C 1.454 176.058 174.600 0.007 0.000 0.989 10 S CA 1.000 59.214 58.200 0.023 0.000 0.951 10 S CB -0.436 62.764 63.200 -0.000 0.000 0.759 10 S HN 0.724 nan 8.310 nan 0.000 0.523 11 E N -0.582 119.614 120.200 -0.008 0.000 2.427 11 E HA 0.018 4.368 4.350 0.001 0.000 0.196 11 E C -0.612 175.764 176.600 -0.375 0.000 1.028 11 E CA 0.473 56.746 56.400 -0.211 0.000 0.864 11 E CB 0.189 29.689 29.700 -0.333 0.000 0.813 11 E HN 0.535 nan 8.360 nan 0.000 0.514 12 Y N -0.070 120.251 120.300 0.034 0.000 2.468 12 Y HA 0.382 4.933 4.550 0.001 0.000 0.342 12 Y C 0.354 176.310 175.900 0.095 0.000 1.021 12 Y CA -1.162 56.994 58.100 0.093 0.000 1.079 12 Y CB 1.151 39.686 38.460 0.124 0.000 1.226 12 Y HN -0.296 nan 8.280 nan 0.000 0.460 13 R N 0.732 121.401 120.500 0.280 0.000 2.615 13 R HA 0.231 4.571 4.340 0.001 0.000 0.270 13 R C -0.149 176.324 176.300 0.288 0.000 1.081 13 R CA -0.172 56.056 56.100 0.213 0.000 1.154 13 R CB -0.043 30.349 30.300 0.154 0.000 1.063 13 R HN 0.825 nan 8.270 nan 0.000 0.519 14 N N -1.663 117.163 118.700 0.210 0.000 2.747 14 N HA -0.213 4.527 4.740 0.001 0.000 0.249 14 N C -1.111 174.555 175.510 0.260 0.000 1.107 14 N CA 1.211 54.402 53.050 0.236 0.000 0.707 14 N CB -1.146 37.503 38.487 0.271 0.000 1.054 14 N HN 0.775 nan 8.380 nan 0.000 0.555 15 T N -2.480 112.157 114.554 0.139 0.000 2.930 15 T HA 0.686 5.037 4.350 0.001 0.000 0.290 15 T C -0.573 174.131 174.700 0.005 0.000 1.052 15 T CA -0.849 61.253 62.100 0.003 0.000 1.017 15 T CB 2.876 71.658 68.868 -0.142 0.000 1.137 15 T HN 0.307 nan 8.240 nan 0.000 0.511 16 Q N 0.650 120.436 119.800 -0.024 0.000 2.575 16 Q HA 0.529 4.869 4.340 0.001 0.000 0.290 16 Q C -1.727 174.227 176.000 -0.078 0.000 0.963 16 Q CA -1.211 54.559 55.803 -0.055 0.000 0.783 16 Q CB 1.508 30.202 28.738 -0.074 0.000 1.467 16 Q HN 0.582 nan 8.270 nan 0.000 0.402 17 I N 2.269 122.763 120.570 -0.126 0.000 2.342 17 I HA 0.291 4.461 4.170 0.001 0.000 0.291 17 I C -0.842 175.152 176.117 -0.204 0.000 1.010 17 I CA -0.493 60.737 61.300 -0.117 0.000 1.308 17 I CB 0.308 38.248 38.000 -0.100 0.000 1.400 17 I HN 0.638 nan 8.210 nan 0.000 0.488 18 Y N 3.864 124.102 120.300 -0.104 0.000 2.328 18 Y HA 0.228 4.779 4.550 0.001 0.000 0.337 18 Y C 0.805 176.627 175.900 -0.129 0.000 1.008 18 Y CA -0.295 57.755 58.100 -0.082 0.000 1.129 18 Y CB 1.481 39.904 38.460 -0.062 0.000 1.185 18 Y HN 0.409 nan 8.280 nan 0.000 0.476 19 T N 5.596 120.157 114.554 0.011 0.000 2.727 19 T HA 0.233 4.583 4.350 0.001 0.000 0.298 19 T C 1.086 175.755 174.700 -0.050 0.000 0.942 19 T CA -0.288 61.790 62.100 -0.036 0.000 0.997 19 T CB 0.417 69.260 68.868 -0.041 0.000 0.917 19 T HN 0.474 nan 8.240 nan 0.000 0.487 20 I N 2.516 123.006 120.570 -0.133 0.000 2.499 20 I HA 0.089 4.259 4.170 0.001 0.000 0.243 20 I C 1.462 177.480 176.117 -0.165 0.000 1.085 20 I CA 0.518 61.658 61.300 -0.266 0.000 1.422 20 I CB -1.172 36.502 38.000 -0.543 0.000 1.165 20 I HN 0.669 nan 8.210 nan 0.000 0.440 21 N N 2.344 120.978 118.700 -0.109 0.000 2.714 21 N HA -0.230 4.510 4.740 0.001 0.000 0.252 21 N C -0.761 174.734 175.510 -0.025 0.000 1.014 21 N CA 0.862 53.881 53.050 -0.051 0.000 0.735 21 N CB -0.805 37.661 38.487 -0.033 0.000 0.924 21 N HN 0.544 nan 8.380 nan 0.000 0.540 22 D N -1.125 119.267 120.400 -0.014 0.000 2.648 22 D HA 0.276 4.916 4.640 0.001 0.000 0.244 22 D C -0.929 175.480 176.300 0.182 0.000 1.244 22 D CA -0.575 53.469 54.000 0.073 0.000 0.772 22 D CB 0.842 41.698 40.800 0.094 0.000 1.379 22 D HN 0.365 nan 8.370 nan 0.000 0.428 23 K N 1.174 121.689 120.400 0.193 0.000 2.180 23 K HA 0.454 4.775 4.320 0.001 0.000 0.251 23 K C 0.201 177.015 176.600 0.357 0.000 1.014 23 K CA -0.571 55.847 56.287 0.218 0.000 0.913 23 K CB 0.737 33.292 32.500 0.091 0.000 1.008 23 K HN 0.373 nan 8.250 nan 0.000 0.490 24 I N 2.738 123.463 120.570 0.259 0.000 2.683 24 I HA -0.136 4.034 4.170 0.001 0.000 0.286 24 I C 1.283 177.469 176.117 0.115 0.000 1.175 24 I CA -0.215 61.100 61.300 0.024 0.000 1.429 24 I CB 0.497 38.565 38.000 0.114 0.000 1.371 24 I HN 0.670 nan 8.210 nan 0.000 0.569 25 L N 6.375 127.591 121.223 -0.011 0.000 2.068 25 L HA 0.045 4.386 4.340 0.001 0.000 0.204 25 L C 0.996 177.941 176.870 0.126 0.000 1.076 25 L CA 1.375 56.265 54.840 0.084 0.000 0.753 25 L CB -0.043 42.044 42.059 0.047 0.000 0.910 25 L HN 0.752 nan 8.230 nan 0.000 0.439 26 S N -2.040 113.640 115.700 -0.034 0.000 2.549 26 S HA 0.474 4.945 4.470 0.001 0.000 0.280 26 S C -1.199 173.248 174.600 -0.255 0.000 1.109 26 S CA -0.604 57.521 58.200 -0.125 0.000 0.905 26 S CB 1.393 64.529 63.200 -0.106 0.000 1.081 26 S HN 0.203 nan 8.310 nan 0.000 0.477 27 Y N 1.289 121.225 120.300 -0.606 0.000 2.361 27 Y HA 0.647 5.197 4.550 0.001 0.000 0.337 27 Y C -0.980 174.720 175.900 -0.333 0.000 0.965 27 Y CA -0.182 57.603 58.100 -0.524 0.000 1.091 27 Y CB 2.082 40.043 38.460 -0.833 0.000 1.182 27 Y HN 0.853 nan 8.280 nan 0.000 0.450 28 T N 6.438 120.539 114.554 -0.756 0.000 2.848 28 T HA 0.319 4.669 4.350 0.001 0.000 0.285 28 T C -1.493 172.782 174.700 -0.708 0.000 0.995 28 T CA -0.807 60.956 62.100 -0.562 0.000 0.970 28 T CB 1.447 70.131 68.868 -0.307 0.000 0.976 28 T HN 0.689 nan 8.240 nan 0.000 0.441 29 E N 1.757 121.667 120.200 -0.484 0.000 2.256 29 E HA 0.550 4.901 4.350 0.001 0.000 0.268 29 E C -1.337 175.172 176.600 -0.152 0.000 0.877 29 E CA -0.568 55.637 56.400 -0.325 0.000 0.757 29 E CB 1.561 31.142 29.700 -0.199 0.000 1.183 29 E HN 0.542 nan 8.360 nan 0.000 0.418 30 S N 4.096 119.729 115.700 -0.112 0.000 2.500 30 S HA 0.394 4.864 4.470 0.001 0.000 0.301 30 S C 0.208 174.782 174.600 -0.043 0.000 1.092 30 S CA -0.669 57.489 58.200 -0.070 0.000 1.030 30 S CB 0.931 64.090 63.200 -0.069 0.000 1.031 30 S HN 0.664 nan 8.310 nan 0.000 0.483 31 M N 3.457 123.040 119.600 -0.029 0.000 2.405 31 M HA 0.586 5.066 4.480 0.001 0.000 0.292 31 M C 0.383 176.673 176.300 -0.017 0.000 1.111 31 M CA -0.590 54.699 55.300 -0.018 0.000 0.979 31 M CB 0.264 32.858 32.600 -0.009 0.000 1.426 31 M HN 0.483 nan 8.290 nan 0.000 0.509 32 A N 1.643 124.451 122.820 -0.021 0.000 2.477 32 A HA 0.588 4.909 4.320 0.001 0.000 0.246 32 A C 0.845 178.420 177.584 -0.016 0.000 1.078 32 A CA 0.015 52.041 52.037 -0.018 0.000 0.770 32 A CB -0.202 18.785 19.000 -0.022 0.000 1.011 32 A HN 0.617 nan 8.150 nan 0.000 0.494 33 G N 1.336 110.129 108.800 -0.012 0.000 2.272 33 G HA2 0.374 4.334 3.960 0.001 0.000 0.247 33 G HA3 0.374 4.334 3.960 0.001 0.000 0.247 33 G C 0.559 175.453 174.900 -0.010 0.000 1.272 33 G CA 0.231 45.325 45.100 -0.010 0.000 0.921 33 G HN 0.932 nan 8.290 nan 0.000 0.495 34 K N 0.647 121.042 120.400 -0.008 0.000 3.553 34 K HA -0.136 4.185 4.320 0.001 0.000 0.303 34 K C 0.761 177.356 176.600 -0.009 0.000 1.327 34 K CA 1.085 57.368 56.287 -0.007 0.000 0.983 34 K CB -0.903 31.592 32.500 -0.007 0.000 1.275 34 K HN 0.596 nan 8.250 nan 0.000 0.453 35 R N 1.106 121.598 120.500 -0.014 0.000 2.734 35 R HA 0.144 4.484 4.340 0.001 0.000 0.395 35 R C -0.737 175.549 176.300 -0.024 0.000 1.096 35 R CA -0.239 55.849 56.100 -0.019 0.000 1.071 35 R CB 0.467 30.752 30.300 -0.025 0.000 1.348 35 R HN 0.138 nan 8.270 nan 0.000 0.600 36 E N 2.424 122.613 120.200 -0.018 0.000 1.865 36 E HA 0.204 4.555 4.350 0.001 0.000 0.269 36 E C 0.550 177.136 176.600 -0.023 0.000 1.177 36 E CA 0.150 56.538 56.400 -0.020 0.000 0.932 36 E CB 0.345 30.037 29.700 -0.014 0.000 1.066 36 E HN 0.285 nan 8.360 nan 0.000 0.405 37 M N -1.125 118.452 119.600 -0.038 0.000 2.773 37 M HA 0.636 5.117 4.480 0.001 0.000 0.270 37 M C -1.525 174.724 176.300 -0.084 0.000 1.238 37 M CA -1.172 54.103 55.300 -0.041 0.000 0.832 37 M CB 1.538 34.119 32.600 -0.031 0.000 1.672 37 M HN -0.024 nan 8.290 nan 0.000 0.480 38 V N 1.786 121.648 119.914 -0.088 0.000 2.680 38 V HA 0.672 4.792 4.120 0.001 0.000 0.309 38 V C -0.848 175.159 176.094 -0.145 0.000 1.052 38 V CA -0.533 61.660 62.300 -0.179 0.000 0.908 38 V CB 2.208 33.951 31.823 -0.133 0.000 1.001 38 V HN 0.745 nan 8.190 nan 0.000 0.431 39 I N 5.462 125.895 120.570 -0.228 0.000 2.498 39 I HA 0.594 4.764 4.170 0.001 0.000 0.290 39 I C -0.526 175.477 176.117 -0.190 0.000 1.032 39 I CA -0.553 60.656 61.300 -0.152 0.000 1.073 39 I CB 1.908 39.820 38.000 -0.146 0.000 1.251 39 I HN 0.585 nan 8.210 nan 0.000 0.426 40 I N 2.243 122.754 120.570 -0.099 0.000 2.740 40 I HA 0.840 5.010 4.170 0.001 0.000 0.303 40 I C -0.262 175.731 176.117 -0.206 0.000 1.044 40 I CA -0.341 60.864 61.300 -0.157 0.000 1.064 40 I CB 2.320 40.251 38.000 -0.117 0.000 1.249 40 I HN 0.595 nan 8.210 nan 0.000 0.433 41 T N 0.600 114.957 114.554 -0.328 0.000 2.916 41 T HA 0.735 5.086 4.350 0.001 0.000 0.292 41 T C -0.937 173.453 174.700 -0.517 0.000 1.064 41 T CA -0.555 61.372 62.100 -0.288 0.000 1.011 41 T CB 1.777 70.556 68.868 -0.149 0.000 1.152 41 T HN 0.473 nan 8.240 nan 0.000 0.510 42 F N 0.331 120.313 119.950 0.052 0.000 2.593 42 F HA 0.515 5.043 4.527 0.001 0.000 0.320 42 F C 1.576 177.403 175.800 0.044 0.000 1.060 42 F CA -1.424 56.621 58.000 0.075 0.000 0.940 42 F CB 2.281 41.345 39.000 0.107 0.000 1.268 42 F HN 0.815 nan 8.300 nan 0.000 0.475 43 K N -1.097 119.452 120.400 0.250 0.000 2.362 43 K HA -0.091 4.229 4.320 0.001 0.000 0.200 43 K C 1.487 178.162 176.600 0.124 0.000 1.046 43 K CA 1.552 57.925 56.287 0.143 0.000 0.952 43 K CB -0.329 32.241 32.500 0.117 0.000 0.753 43 K HN 0.593 nan 8.250 nan 0.000 0.466 44 S N 0.259 116.054 115.700 0.158 0.000 2.440 44 S HA -0.030 4.441 4.470 0.001 0.000 0.238 44 S C 1.709 176.359 174.600 0.083 0.000 1.010 44 S CA 0.839 59.106 58.200 0.112 0.000 0.972 44 S CB -0.635 62.636 63.200 0.117 0.000 0.774 44 S HN 0.713 nan 8.310 nan 0.000 0.501 45 G N 0.175 109.025 108.800 0.083 0.000 2.179 45 G HA2 -0.213 3.748 3.960 0.001 0.000 0.220 45 G HA3 -0.213 3.748 3.960 0.001 0.000 0.220 45 G C -0.271 174.615 174.900 -0.024 0.000 0.990 45 G CA 0.019 45.135 45.100 0.026 0.000 0.646 45 G HN 0.606 nan 8.290 nan 0.000 0.517 46 E N 1.037 121.237 120.200 -0.001 0.000 2.338 46 E HA 0.544 4.894 4.350 0.001 0.000 0.272 46 E C -0.116 176.297 176.600 -0.311 0.000 1.029 46 E CA 0.392 56.666 56.400 -0.210 0.000 0.872 46 E CB 0.926 30.507 29.700 -0.198 0.000 1.015 46 E HN 0.147 nan 8.360 nan 0.000 0.417 47 T N 2.987 117.158 114.554 -0.638 0.000 2.841 47 T HA 0.567 4.917 4.350 0.001 0.000 0.283 47 T C -1.066 173.138 174.700 -0.827 0.000 1.000 47 T CA -0.615 61.185 62.100 -0.501 0.000 0.977 47 T CB 0.424 69.124 68.868 -0.279 0.000 0.979 47 T HN 0.205 nan 8.240 nan 0.000 0.446 48 F N 1.458 121.395 119.950 -0.021 0.000 2.599 48 F HA 0.572 5.100 4.527 0.001 0.000 0.311 48 F C 0.047 175.840 175.800 -0.011 0.000 1.076 48 F CA -1.124 56.874 58.000 -0.003 0.000 0.937 48 F CB 2.053 41.078 39.000 0.041 0.000 1.282 48 F HN 0.489 nan 8.300 nan 0.000 0.460 49 Q N 0.161 120.090 119.800 0.216 0.000 2.387 49 Q HA 0.824 5.164 4.340 0.001 0.000 0.273 49 Q C -1.914 174.169 176.000 0.139 0.000 1.089 49 Q CA -1.147 54.727 55.803 0.118 0.000 0.824 49 Q CB 2.486 31.268 28.738 0.073 0.000 1.367 49 Q HN 0.424 nan 8.270 nan 0.000 0.443 50 V N 2.157 122.123 119.914 0.087 0.000 2.364 50 V HA 0.179 4.299 4.120 0.001 0.000 0.272 50 V C 0.006 176.144 176.094 0.074 0.000 1.036 50 V CA -0.489 61.867 62.300 0.092 0.000 0.880 50 V CB 0.868 32.727 31.823 0.060 0.000 0.991 50 V HN 0.779 nan 8.190 nan 0.000 0.460 51 E N 2.589 122.858 120.200 0.115 0.000 2.418 51 E HA 0.181 4.532 4.350 0.001 0.000 0.261 51 E C -0.377 176.266 176.600 0.072 0.000 1.070 51 E CA -0.417 56.047 56.400 0.107 0.000 0.931 51 E CB 1.055 30.855 29.700 0.168 0.000 0.954 51 E HN 0.481 nan 8.360 nan 0.000 0.439 52 V N 4.226 124.176 119.914 0.060 0.000 2.599 52 V HA 0.002 4.123 4.120 0.001 0.000 0.300 52 V C -1.991 174.155 176.094 0.087 0.000 1.034 52 V CA -1.073 61.251 62.300 0.040 0.000 1.115 52 V CB 0.092 31.932 31.823 0.027 0.000 0.934 52 V HN 0.608 nan 8.190 nan 0.000 0.485 53 P HA 0.337 nan 4.420 nan 0.000 0.265 53 P C 0.246 177.645 177.300 0.166 0.000 1.193 53 P CA 0.606 63.732 63.100 0.043 0.000 0.765 53 P CB 0.627 32.303 31.700 -0.040 0.000 0.823 54 G N 0.261 109.264 108.800 0.338 0.000 2.706 54 G HA2 0.346 4.306 3.960 0.001 0.000 0.307 54 G HA3 0.346 4.306 3.960 0.001 0.000 0.307 54 G C 0.577 175.509 174.900 0.052 0.000 1.307 54 G CA -0.176 44.993 45.100 0.114 0.000 0.790 54 G HN 0.317 nan 8.290 nan 0.000 0.503 55 S N -0.367 115.315 115.700 -0.029 0.000 2.515 55 S HA -0.120 4.350 4.470 0.001 0.000 0.231 55 S C 1.777 176.308 174.600 -0.115 0.000 0.987 55 S CA 1.553 59.724 58.200 -0.048 0.000 0.936 55 S CB -0.050 63.126 63.200 -0.041 0.000 0.766 55 S HN 0.706 nan 8.310 nan 0.000 0.528 56 Q N 1.105 120.757 119.800 -0.247 0.000 2.482 56 Q HA 0.023 4.363 4.340 0.001 0.000 0.209 56 Q C -0.564 175.167 176.000 -0.447 0.000 0.961 56 Q CA 0.724 56.298 55.803 -0.382 0.000 0.945 56 Q CB -0.681 27.745 28.738 -0.520 0.000 1.012 56 Q HN 0.775 nan 8.270 nan 0.000 0.515 57 H N 1.002 120.021 119.070 -0.085 0.000 2.469 57 H HA 0.493 5.049 4.556 0.001 0.000 0.342 57 H C 0.120 175.434 175.328 -0.025 0.000 1.115 57 H CA -0.940 55.072 56.048 -0.059 0.000 1.204 57 H CB 1.574 31.307 29.762 -0.047 0.000 1.492 57 H HN 0.216 nan 8.280 nan 0.000 0.499 58 I N -1.026 119.616 120.570 0.120 0.000 2.970 58 I HA 0.232 4.402 4.170 0.001 0.000 0.310 58 I C 0.369 176.529 176.117 0.072 0.000 1.010 58 I CA -0.711 60.635 61.300 0.077 0.000 1.228 58 I CB 1.058 39.098 38.000 0.066 0.000 1.433 58 I HN 0.464 nan 8.210 nan 0.000 0.573 59 D N 1.647 122.076 120.400 0.049 0.000 2.123 59 D HA -0.183 4.457 4.640 0.001 0.000 0.196 59 D C 2.323 178.644 176.300 0.034 0.000 0.992 59 D CA 2.102 56.123 54.000 0.036 0.000 0.833 59 D CB -0.195 40.621 40.800 0.028 0.000 0.954 59 D HN 0.793 nan 8.370 nan 0.000 0.455 60 S N 0.062 115.787 115.700 0.042 0.000 2.442 60 S HA -0.180 4.290 4.470 0.001 0.000 0.236 60 S C 1.724 176.350 174.600 0.043 0.000 1.007 60 S CA 0.779 59.004 58.200 0.042 0.000 0.965 60 S CB -0.338 62.893 63.200 0.051 0.000 0.773 60 S HN 0.330 nan 8.310 nan 0.000 0.504 61 Q N 0.265 120.095 119.800 0.050 0.000 2.432 61 Q HA 0.129 4.469 4.340 0.001 0.000 0.205 61 Q C 1.644 177.631 176.000 -0.022 0.000 0.945 61 Q CA 0.295 56.120 55.803 0.036 0.000 0.924 61 Q CB 0.069 28.855 28.738 0.080 0.000 1.016 61 Q HN 0.371 nan 8.270 nan 0.000 0.503 62 K N 1.280 121.669 120.400 -0.019 0.000 2.026 62 K HA -0.117 4.203 4.320 0.001 0.000 0.208 62 K C 1.738 178.318 176.600 -0.033 0.000 1.048 62 K CA 1.278 57.539 56.287 -0.043 0.000 0.929 62 K CB -0.159 32.329 32.500 -0.020 0.000 0.713 62 K HN 0.154 nan 8.250 nan 0.000 0.439 63 K N 0.567 120.960 120.400 -0.011 0.000 2.097 63 K HA -0.018 4.302 4.320 0.001 0.000 0.205 63 K C 2.180 178.777 176.600 -0.004 0.000 1.050 63 K CA 1.067 57.351 56.287 -0.005 0.000 0.938 63 K CB -0.124 32.378 32.500 0.004 0.000 0.718 63 K HN 0.123 nan 8.250 nan 0.000 0.442 64 A N 1.418 124.237 122.820 -0.001 0.000 1.930 64 A HA -0.128 4.192 4.320 0.001 0.000 0.217 64 A C 2.076 179.658 177.584 -0.003 0.000 1.175 64 A CA 1.165 53.206 52.037 0.007 0.000 0.627 64 A CB -0.496 18.518 19.000 0.024 0.000 0.815 64 A HN 0.156 nan 8.150 nan 0.000 0.443 65 I N -0.320 120.228 120.570 -0.036 0.000 2.179 65 I HA -0.213 3.958 4.170 0.001 0.000 0.242 65 I C 2.408 178.510 176.117 -0.024 0.000 1.088 65 I CA 1.251 62.518 61.300 -0.056 0.000 1.357 65 I CB -0.301 37.603 38.000 -0.159 0.000 1.051 65 I HN 0.250 nan 8.210 nan 0.000 0.409 66 E N 0.544 120.730 120.200 -0.022 0.000 2.110 66 E HA -0.234 4.117 4.350 0.001 0.000 0.193 66 E C 2.141 178.747 176.600 0.011 0.000 0.988 66 E CA 0.959 57.357 56.400 -0.003 0.000 0.804 66 E CB -0.429 29.268 29.700 -0.005 0.000 0.745 66 E HN 0.436 nan 8.360 nan 0.000 0.458 67 R N 0.227 120.733 120.500 0.010 0.000 2.081 67 R HA -0.133 4.208 4.340 0.001 0.000 0.235 67 R C 2.302 178.617 176.300 0.025 0.000 1.131 67 R CA 1.604 57.714 56.100 0.016 0.000 0.960 67 R CB -0.192 30.116 30.300 0.013 0.000 0.856 67 R HN 0.072 nan 8.270 nan 0.000 0.436 68 M N 1.294 120.909 119.600 0.026 0.000 2.086 68 M HA -0.139 4.342 4.480 0.001 0.000 0.261 68 M C 1.669 178.003 176.300 0.058 0.000 1.067 68 M CA 1.862 57.185 55.300 0.037 0.000 1.116 68 M CB -0.044 32.578 32.600 0.037 0.000 1.348 68 M HN 0.020 nan 8.290 nan 0.000 0.407 69 K N -0.204 120.231 120.400 0.059 0.000 2.057 69 K HA -0.162 4.159 4.320 0.001 0.000 0.207 69 K C 1.647 178.309 176.600 0.104 0.000 1.049 69 K CA 1.552 57.896 56.287 0.095 0.000 0.931 69 K CB -0.403 32.142 32.500 0.075 0.000 0.714 69 K HN 0.371 nan 8.250 nan 0.000 0.440 70 D N 0.198 120.635 120.400 0.062 0.000 2.104 70 D HA -0.133 4.507 4.640 0.001 0.000 0.194 70 D C 1.877 178.198 176.300 0.034 0.000 0.994 70 D CA 1.400 55.424 54.000 0.041 0.000 0.830 70 D CB -0.468 40.347 40.800 0.025 0.000 0.959 70 D HN 0.123 nan 8.370 nan 0.000 0.452 71 T N 0.927 115.505 114.554 0.041 0.000 2.746 71 T HA -0.049 4.301 4.350 0.001 0.000 0.267 71 T C 2.188 176.920 174.700 0.054 0.000 1.039 71 T CA 0.537 62.659 62.100 0.037 0.000 1.142 71 T CB -0.234 68.654 68.868 0.034 0.000 0.866 71 T HN 0.117 nan 8.240 nan 0.000 0.444 72 L N 0.489 121.767 121.223 0.091 0.000 2.046 72 L HA -0.061 4.280 4.340 0.001 0.000 0.208 72 L C 2.844 179.765 176.870 0.084 0.000 1.077 72 L CA 1.320 56.243 54.840 0.138 0.000 0.747 72 L CB -0.529 41.655 42.059 0.209 0.000 0.896 72 L HN 0.171 nan 8.230 nan 0.000 0.432 73 R N 0.542 121.035 120.500 -0.012 0.000 2.070 73 R HA -0.215 4.125 4.340 0.001 0.000 0.233 73 R C 2.331 178.531 176.300 -0.167 0.000 1.137 73 R CA 1.862 57.748 56.100 -0.356 0.000 0.945 73 R CB -0.308 29.799 30.300 -0.323 0.000 0.845 73 R HN 0.198 nan 8.270 nan 0.000 0.430 74 I N 0.903 121.430 120.570 -0.071 0.000 2.394 74 I HA -0.175 3.996 4.170 0.001 0.000 0.251 74 I C 1.668 177.768 176.117 -0.029 0.000 1.136 74 I CA 1.668 62.940 61.300 -0.047 0.000 1.425 74 I CB -0.211 37.772 38.000 -0.028 0.000 1.079 74 I HN 0.185 nan 8.210 nan 0.000 0.425 75 T N -0.264 114.293 114.554 0.005 0.000 2.746 75 T HA -0.248 4.102 4.350 0.001 0.000 0.267 75 T C 1.712 176.421 174.700 0.016 0.000 1.039 75 T CA 1.989 64.104 62.100 0.025 0.000 1.142 75 T CB -0.580 68.328 68.868 0.067 0.000 0.866 75 T HN 0.501 nan 8.240 nan 0.000 0.444 76 Y N 1.807 122.065 120.300 -0.069 0.000 2.097 76 Y HA -0.092 4.458 4.550 0.001 0.000 0.282 76 Y C 1.982 177.831 175.900 -0.085 0.000 1.152 76 Y CA 1.235 59.287 58.100 -0.081 0.000 1.136 76 Y CB -0.572 37.799 38.460 -0.148 0.000 0.975 76 Y HN 0.119 nan 8.280 nan 0.000 0.498 77 L N -0.310 120.793 121.223 -0.200 0.000 2.201 77 L HA -0.157 4.184 4.340 0.001 0.000 0.212 77 L C 2.164 178.906 176.870 -0.213 0.000 1.105 77 L CA 1.787 56.490 54.840 -0.230 0.000 0.775 77 L CB -0.769 41.238 42.059 -0.088 0.000 0.913 77 L HN 0.422 nan 8.230 nan 0.000 0.440 78 T N -4.681 109.780 114.554 -0.155 0.000 3.086 78 T HA 0.089 4.440 4.350 0.001 0.000 0.250 78 T C 0.606 175.237 174.700 -0.114 0.000 1.074 78 T CA -0.236 61.798 62.100 -0.109 0.000 0.988 78 T CB 0.001 68.831 68.868 -0.063 0.000 0.988 78 T HN 0.359 nan 8.240 nan 0.000 0.530 79 E N 0.839 120.937 120.200 -0.171 0.000 2.476 79 E HA -0.145 4.205 4.350 0.001 0.000 0.251 79 E C -0.750 175.821 176.600 -0.049 0.000 1.130 79 E CA 0.383 56.704 56.400 -0.132 0.000 0.736 79 E CB -2.306 27.322 29.700 -0.120 0.000 1.298 79 E HN 0.502 nan 8.360 nan 0.000 0.400 80 T N 1.097 115.634 114.554 -0.028 0.000 2.851 80 T HA 0.124 4.475 4.350 0.001 0.000 0.298 80 T C 0.417 175.141 174.700 0.040 0.000 0.977 80 T CA -0.246 61.856 62.100 0.004 0.000 1.126 80 T CB 1.043 69.914 68.868 0.005 0.000 0.916 80 T HN 0.118 nan 8.240 nan 0.000 0.529 81 K N 3.942 124.363 120.400 0.036 0.000 2.379 81 K HA 0.220 4.540 4.320 0.001 0.000 0.284 81 K C -0.230 176.400 176.600 0.050 0.000 1.044 81 K CA -0.229 56.088 56.287 0.051 0.000 0.974 81 K CB 0.233 32.749 32.500 0.027 0.000 0.962 81 K HN 0.538 nan 8.250 nan 0.000 0.474 82 I N 3.957 124.573 120.570 0.077 0.000 2.428 82 I HA -0.036 4.135 4.170 0.001 0.000 0.289 82 I C 1.047 177.151 176.117 -0.023 0.000 1.019 82 I CA -0.221 61.105 61.300 0.043 0.000 1.351 82 I CB 1.351 39.410 38.000 0.098 0.000 1.412 82 I HN 0.817 nan 8.210 nan 0.000 0.513 83 D N 5.285 125.666 120.400 -0.032 0.000 2.297 83 D HA 0.067 4.708 4.640 0.001 0.000 0.233 83 D C 0.179 176.433 176.300 -0.076 0.000 1.056 83 D CA 1.408 55.380 54.000 -0.047 0.000 0.938 83 D CB 0.464 41.244 40.800 -0.033 0.000 1.048 83 D HN 0.374 nan 8.370 nan 0.000 0.442 84 K N -0.478 119.877 120.400 -0.075 0.000 2.328 84 K HA 0.600 4.920 4.320 0.001 0.000 0.246 84 K C -0.980 175.548 176.600 -0.121 0.000 0.955 84 K CA -0.711 55.520 56.287 -0.093 0.000 0.817 84 K CB 2.622 35.078 32.500 -0.074 0.000 1.208 84 K HN 0.051 nan 8.250 nan 0.000 0.432 85 L N 1.228 122.355 121.223 -0.160 0.000 2.346 85 L HA 0.453 4.793 4.340 0.001 0.000 0.276 85 L C -0.780 175.986 176.870 -0.174 0.000 1.006 85 L CA -1.037 53.672 54.840 -0.219 0.000 0.817 85 L CB 1.911 43.706 42.059 -0.441 0.000 1.272 85 L HN 0.680 nan 8.230 nan 0.000 0.421 86 c N 5.167 123.648 118.600 -0.198 0.000 2.265 86 c HA 0.726 5.296 4.570 0.001 0.000 0.332 86 c C 0.123 174.030 174.090 -0.306 0.000 1.248 86 c CA -0.478 55.717 56.329 -0.224 0.000 1.727 86 c CB -0.132 42.227 42.510 -0.252 0.000 2.348 86 c HN 0.596 nan 8.230 nan 0.000 0.519 87 V N 4.913 124.701 119.914 -0.210 0.000 2.823 87 V HA 0.688 4.808 4.120 0.001 0.000 0.312 87 V C -0.717 175.311 176.094 -0.109 0.000 1.072 87 V CA -0.881 61.342 62.300 -0.129 0.000 0.937 87 V CB 1.639 33.524 31.823 0.103 0.000 1.013 87 V HN 0.907 nan 8.190 nan 0.000 0.430 88 W N 3.744 125.091 121.300 0.078 0.000 2.311 88 W HA 0.320 4.980 4.660 0.001 0.000 0.310 88 W C 0.562 177.150 176.519 0.115 0.000 1.274 88 W CA -0.077 57.314 57.345 0.077 0.000 1.215 88 W CB 1.222 30.708 29.460 0.043 0.000 1.227 88 W HN 1.022 nan 8.180 nan 0.000 0.523 89 N N 1.078 119.965 118.700 0.311 0.000 2.270 89 N HA -0.147 4.593 4.740 0.001 0.000 0.198 89 N C 0.376 175.997 175.510 0.186 0.000 1.117 89 N CA 0.102 53.297 53.050 0.242 0.000 0.845 89 N CB -0.436 38.176 38.487 0.208 0.000 0.980 89 N HN 0.245 nan 8.380 nan 0.000 0.486 90 N N 0.352 119.166 118.700 0.190 0.000 2.322 90 N HA 0.046 4.786 4.740 0.001 0.000 0.216 90 N C -0.609 174.953 175.510 0.086 0.000 1.144 90 N CA 0.017 53.136 53.050 0.115 0.000 0.830 90 N CB 0.254 38.795 38.487 0.089 0.000 1.034 90 N HN -0.001 nan 8.380 nan 0.000 0.484 91 K N -0.166 120.302 120.400 0.114 0.000 2.469 91 K HA 0.435 4.756 4.320 0.001 0.000 0.254 91 K C -0.996 175.653 176.600 0.081 0.000 0.939 91 K CA -0.381 55.956 56.287 0.083 0.000 0.812 91 K CB 2.068 34.626 32.500 0.098 0.000 1.301 91 K HN -0.048 nan 8.250 nan 0.000 0.433 92 T N 2.947 117.528 114.554 0.046 0.000 2.809 92 T HA 0.421 4.772 4.350 0.001 0.000 0.284 92 T C -2.342 172.364 174.700 0.010 0.000 0.992 92 T CA -1.379 60.736 62.100 0.024 0.000 0.957 92 T CB 1.487 70.360 68.868 0.009 0.000 0.942 92 T HN 0.251 nan 8.240 nan 0.000 0.439 93 P HA 0.130 nan 4.420 nan 0.000 0.270 93 P C 0.155 177.494 177.300 0.065 0.000 1.227 93 P CA -0.423 62.663 63.100 -0.023 0.000 0.788 93 P CB 0.363 32.026 31.700 -0.062 0.000 0.926 94 N N -0.370 118.386 118.700 0.093 0.000 2.353 94 N HA 0.084 4.825 4.740 0.001 0.000 0.248 94 N C -0.023 175.694 175.510 0.345 0.000 1.240 94 N CA 0.313 53.520 53.050 0.262 0.000 0.862 94 N CB 0.197 38.909 38.487 0.375 0.000 1.086 94 N HN 0.309 nan 8.380 nan 0.000 0.453 95 S N 2.284 118.193 115.700 0.350 0.000 2.437 95 S HA 0.358 4.829 4.470 0.001 0.000 0.305 95 S C -0.193 174.618 174.600 0.353 0.000 1.109 95 S CA -0.864 57.555 58.200 0.365 0.000 1.099 95 S CB 0.360 63.799 63.200 0.398 0.000 1.004 95 S HN 0.331 nan 8.310 nan 0.000 0.475 96 I N 4.894 125.603 120.570 0.231 0.000 2.517 96 I HA 0.200 4.370 4.170 0.001 0.000 0.285 96 I C 1.212 177.342 176.117 0.022 0.000 1.106 96 I CA -0.225 61.106 61.300 0.050 0.000 1.402 96 I CB 1.040 39.056 38.000 0.026 0.000 1.399 96 I HN 0.870 nan 8.210 nan 0.000 0.535 97 A N 5.522 128.136 122.820 -0.344 0.000 1.973 97 A HA 0.677 4.997 4.320 0.001 0.000 0.210 97 A C 0.887 178.286 177.584 -0.308 0.000 1.200 97 A CA 0.789 52.459 52.037 -0.612 0.000 0.707 97 A CB 0.241 18.352 19.000 -1.482 0.000 0.862 97 A HN 0.747 nan 8.150 nan 0.000 0.461 98 A N -1.172 121.494 122.820 -0.257 0.000 2.606 98 A HA 0.698 5.019 4.320 0.001 0.000 0.293 98 A C -1.280 176.229 177.584 -0.126 0.000 1.082 98 A CA -0.272 51.671 52.037 -0.157 0.000 0.685 98 A CB 0.782 19.688 19.000 -0.156 0.000 1.284 98 A HN 0.659 nan 8.150 nan 0.000 0.408 99 I N 0.884 121.407 120.570 -0.078 0.000 2.686 99 I HA 0.700 4.871 4.170 0.001 0.000 0.295 99 I C -0.344 175.748 176.117 -0.042 0.000 1.114 99 I CA -0.279 60.985 61.300 -0.059 0.000 1.038 99 I CB 2.289 40.275 38.000 -0.023 0.000 1.238 99 I HN 0.943 nan 8.210 nan 0.000 0.420 100 S N 6.617 122.293 115.700 -0.041 0.000 2.570 100 S HA 0.842 5.312 4.470 0.001 0.000 0.286 100 S C -0.913 173.676 174.600 -0.018 0.000 1.099 100 S CA -0.855 57.328 58.200 -0.028 0.000 0.913 100 S CB 2.132 65.312 63.200 -0.034 0.000 1.085 100 S HN 0.607 nan 8.310 nan 0.000 0.480 101 M N 1.934 121.529 119.600 -0.009 0.000 2.386 101 M HA 0.524 5.005 4.480 0.001 0.000 0.293 101 M C -1.033 175.264 176.300 -0.005 0.000 1.120 101 M CA -0.461 54.837 55.300 -0.002 0.000 0.909 101 M CB 2.799 35.403 32.600 0.008 0.000 1.661 101 M HN 0.914 nan 8.290 nan 0.000 0.452 102 K N 0.818 121.214 120.400 -0.006 0.000 2.435 102 K HA 0.738 5.058 4.320 0.001 0.000 0.251 102 K C -1.385 175.212 176.600 -0.004 0.000 0.954 102 K CA -0.931 55.352 56.287 -0.006 0.000 0.820 102 K CB 2.232 34.726 32.500 -0.010 0.000 1.292 102 K HN 0.549 nan 8.250 nan 0.000 0.436 103 N N 0.000 118.697 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667