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 1jqy_1_N 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 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 P HA 0.232 nan 4.420 nan 0.000 0.266 2 P C -0.212 177.096 177.300 0.014 0.000 1.193 2 P CA 0.207 63.320 63.100 0.022 0.000 0.770 2 P CB 0.389 32.111 31.700 0.036 0.000 0.836 3 Q N -0.460 119.345 119.800 0.009 0.000 2.246 3 Q HA 0.117 4.457 4.340 0.000 0.000 0.222 3 Q C 0.454 176.455 176.000 0.001 0.000 0.851 3 Q CA 0.440 56.246 55.803 0.004 0.000 0.945 3 Q CB 0.732 29.471 28.738 0.002 0.000 1.122 3 Q HN 0.723 nan 8.270 nan 0.000 0.508 4 T N -3.308 111.246 114.554 0.000 0.000 2.864 4 T HA 0.422 4.772 4.350 0.000 0.000 0.299 4 T C 0.648 175.343 174.700 -0.008 0.000 1.166 4 T CA -0.794 61.303 62.100 -0.006 0.000 1.007 4 T CB 1.377 70.240 68.868 -0.008 0.000 1.219 4 T HN 0.032 nan 8.240 nan 0.000 0.506 5 I N 0.845 121.403 120.570 -0.019 0.000 2.315 5 I HA -0.097 4.073 4.170 0.000 0.000 0.248 5 I C 2.207 178.307 176.117 -0.028 0.000 1.117 5 I CA 1.673 62.954 61.300 -0.031 0.000 1.404 5 I CB -0.250 37.722 38.000 -0.047 0.000 1.071 5 I HN 0.871 nan 8.210 nan 0.000 0.419 6 T N 0.387 114.927 114.554 -0.022 0.000 2.674 6 T HA -0.272 4.078 4.350 0.000 0.000 0.265 6 T C 1.726 176.425 174.700 -0.003 0.000 1.039 6 T CA 1.959 64.049 62.100 -0.018 0.000 1.150 6 T CB -0.273 68.585 68.868 -0.018 0.000 0.864 6 T HN 0.511 nan 8.240 nan 0.000 0.427 7 E N 0.519 120.720 120.200 0.003 0.000 2.058 7 E HA -0.161 4.189 4.350 0.000 0.000 0.194 7 E C 2.262 178.882 176.600 0.033 0.000 0.997 7 E CA 1.135 57.542 56.400 0.012 0.000 0.801 7 E CB -0.305 29.400 29.700 0.008 0.000 0.746 7 E HN 0.412 nan 8.360 nan 0.000 0.450 8 L N 0.443 121.693 121.223 0.045 0.000 2.013 8 L HA -0.247 4.093 4.340 0.000 0.000 0.212 8 L C 2.678 179.645 176.870 0.162 0.000 1.073 8 L CA 1.888 56.786 54.840 0.097 0.000 0.753 8 L CB -0.457 41.637 42.059 0.058 0.000 0.890 8 L HN 0.413 nan 8.230 nan 0.000 0.432 9 c N -0.410 118.231 118.600 0.069 0.000 2.413 9 c HA -0.155 4.415 4.570 0.000 0.000 0.277 9 c C 3.304 177.472 174.090 0.130 0.000 1.265 9 c CA 1.288 57.648 56.329 0.051 0.000 1.752 9 c CB -1.023 41.465 42.510 -0.036 0.000 1.998 9 c HN 0.825 nan 8.230 nan 0.000 0.489 10 S N -0.440 115.309 115.700 0.081 0.000 2.515 10 S HA -0.063 4.407 4.470 0.000 0.000 0.231 10 S C 1.417 176.036 174.600 0.032 0.000 0.987 10 S CA 1.240 59.471 58.200 0.052 0.000 0.936 10 S CB -0.668 62.545 63.200 0.021 0.000 0.766 10 S HN 0.781 nan 8.310 nan 0.000 0.528 11 E N -0.407 119.807 120.200 0.023 0.000 2.481 11 E HA 0.129 4.479 4.350 0.000 0.000 0.195 11 E C -0.779 175.572 176.600 -0.415 0.000 1.047 11 E CA 0.220 56.504 56.400 -0.192 0.000 0.867 11 E CB 0.166 29.716 29.700 -0.250 0.000 0.858 11 E HN 0.657 nan 8.360 nan 0.000 0.513 12 Y N -0.244 120.091 120.300 0.058 0.000 2.509 12 Y HA 0.390 4.940 4.550 0.000 0.000 0.341 12 Y C 0.402 176.367 175.900 0.108 0.000 1.038 12 Y CA -1.014 57.154 58.100 0.113 0.000 1.089 12 Y CB 1.218 39.764 38.460 0.143 0.000 1.241 12 Y HN -0.295 nan 8.280 nan 0.000 0.468 13 R N 0.856 121.531 120.500 0.291 0.000 2.500 13 R HA 0.273 4.613 4.340 0.000 0.000 0.277 13 R C -0.229 176.238 176.300 0.279 0.000 1.026 13 R CA -0.354 55.871 56.100 0.209 0.000 1.058 13 R CB 0.366 30.757 30.300 0.150 0.000 1.078 13 R HN 0.938 nan 8.270 nan 0.000 0.509 14 N N -0.398 118.426 118.700 0.207 0.000 2.776 14 N HA -0.182 4.558 4.740 0.000 0.000 0.249 14 N C -0.926 174.722 175.510 0.230 0.000 1.111 14 N CA 0.819 54.003 53.050 0.223 0.000 0.711 14 N CB -0.878 37.764 38.487 0.258 0.000 1.065 14 N HN 0.707 nan 8.380 nan 0.000 0.556 15 T N -1.577 113.062 114.554 0.142 0.000 2.940 15 T HA 0.621 4.971 4.350 0.000 0.000 0.288 15 T C -0.454 174.270 174.700 0.041 0.000 1.033 15 T CA -0.798 61.323 62.100 0.035 0.000 1.033 15 T CB 2.643 71.463 68.868 -0.079 0.000 1.079 15 T HN 0.277 nan 8.240 nan 0.000 0.496 16 Q N 1.204 121.022 119.800 0.030 0.000 2.320 16 Q HA 0.450 4.790 4.340 0.000 0.000 0.272 16 Q C -1.682 174.351 176.000 0.054 0.000 1.023 16 Q CA -1.104 54.721 55.803 0.036 0.000 0.855 16 Q CB 1.528 30.294 28.738 0.048 0.000 1.367 16 Q HN 0.564 nan 8.270 nan 0.000 0.406 17 I N 3.374 123.942 120.570 -0.003 0.000 2.396 17 I HA 0.210 4.380 4.170 0.000 0.000 0.289 17 I C -0.769 175.345 176.117 -0.006 0.000 1.056 17 I CA -0.204 61.094 61.300 -0.003 0.000 1.365 17 I CB -0.204 37.773 38.000 -0.038 0.000 1.407 17 I HN 0.650 nan 8.210 nan 0.000 0.509 18 Y N 4.139 124.387 120.300 -0.086 0.000 2.331 18 Y HA 0.228 4.778 4.550 0.000 0.000 0.338 18 Y C 0.870 176.701 175.900 -0.116 0.000 0.976 18 Y CA -0.449 57.615 58.100 -0.060 0.000 1.137 18 Y CB 1.507 39.957 38.460 -0.017 0.000 1.172 18 Y HN 0.399 nan 8.280 nan 0.000 0.478 19 T N 5.802 120.370 114.554 0.024 0.000 2.739 19 T HA 0.205 4.555 4.350 0.000 0.000 0.298 19 T C 1.203 175.872 174.700 -0.052 0.000 0.929 19 T CA -0.041 62.040 62.100 -0.031 0.000 1.014 19 T CB 0.160 69.005 68.868 -0.039 0.000 0.914 19 T HN 0.510 nan 8.240 nan 0.000 0.509 20 I N 2.644 123.132 120.570 -0.137 0.000 2.810 20 I HA 0.067 4.237 4.170 0.000 0.000 0.262 20 I C 1.467 177.475 176.117 -0.181 0.000 1.131 20 I CA 0.425 61.554 61.300 -0.284 0.000 1.453 20 I CB -0.813 36.834 38.000 -0.588 0.000 1.161 20 I HN 0.616 nan 8.210 nan 0.000 0.444 21 N N 2.996 121.627 118.700 -0.114 0.000 2.698 21 N HA -0.251 4.489 4.740 0.000 0.000 0.258 21 N C -0.654 174.836 175.510 -0.032 0.000 0.978 21 N CA 1.004 54.021 53.050 -0.055 0.000 0.777 21 N CB -0.790 37.675 38.487 -0.036 0.000 0.907 21 N HN 0.564 nan 8.380 nan 0.000 0.543 22 D N -1.437 118.949 120.400 -0.024 0.000 2.742 22 D HA 0.289 4.929 4.640 0.000 0.000 0.262 22 D C -1.027 175.383 176.300 0.184 0.000 1.240 22 D CA -0.548 53.487 54.000 0.059 0.000 0.752 22 D CB 0.638 41.474 40.800 0.060 0.000 1.290 22 D HN 0.389 nan 8.370 nan 0.000 0.420 23 K N 0.864 121.404 120.400 0.232 0.000 2.090 23 K HA 0.636 4.956 4.320 0.000 0.000 0.249 23 K C -0.180 176.635 176.600 0.358 0.000 0.995 23 K CA -0.696 55.738 56.287 0.245 0.000 0.914 23 K CB 0.972 33.539 32.500 0.112 0.000 1.057 23 K HN 0.387 nan 8.250 nan 0.000 0.462 24 I N 3.215 123.922 120.570 0.228 0.000 2.471 24 I HA -0.034 4.136 4.170 0.000 0.000 0.286 24 I C 0.984 177.193 176.117 0.155 0.000 1.079 24 I CA -0.527 60.795 61.300 0.036 0.000 1.398 24 I CB 0.935 38.983 38.000 0.081 0.000 1.403 24 I HN 0.687 nan 8.210 nan 0.000 0.530 25 L N 6.000 127.235 121.223 0.020 0.000 2.102 25 L HA 0.099 4.439 4.340 0.000 0.000 0.202 25 L C 0.934 177.868 176.870 0.106 0.000 1.076 25 L CA 1.404 56.305 54.840 0.102 0.000 0.761 25 L CB -0.172 41.930 42.059 0.070 0.000 0.921 25 L HN 0.748 nan 8.230 nan 0.000 0.444 26 S N -1.956 113.703 115.700 -0.069 0.000 2.564 26 S HA 0.487 4.957 4.470 0.000 0.000 0.274 26 S C -1.325 173.101 174.600 -0.289 0.000 1.124 26 S CA -0.598 57.497 58.200 -0.176 0.000 0.869 26 S CB 1.417 64.545 63.200 -0.121 0.000 1.105 26 S HN 0.204 nan 8.310 nan 0.000 0.472 27 Y N 1.333 121.281 120.300 -0.585 0.000 2.346 27 Y HA 0.631 5.181 4.550 0.000 0.000 0.332 27 Y C -0.982 174.727 175.900 -0.318 0.000 0.985 27 Y CA -0.128 57.666 58.100 -0.510 0.000 1.112 27 Y CB 1.998 39.986 38.460 -0.786 0.000 1.170 27 Y HN 0.862 nan 8.280 nan 0.000 0.447 28 T N 6.432 120.513 114.554 -0.788 0.000 2.861 28 T HA 0.366 4.716 4.350 0.000 0.000 0.287 28 T C -1.501 172.771 174.700 -0.714 0.000 1.003 28 T CA -0.788 60.959 62.100 -0.588 0.000 0.977 28 T CB 1.549 70.231 68.868 -0.311 0.000 0.996 28 T HN 0.701 nan 8.240 nan 0.000 0.448 29 E N 1.494 121.405 120.200 -0.482 0.000 2.292 29 E HA 0.584 4.934 4.350 0.000 0.000 0.272 29 E C -1.471 175.037 176.600 -0.154 0.000 0.881 29 E CA -0.641 55.565 56.400 -0.323 0.000 0.754 29 E CB 1.745 31.317 29.700 -0.213 0.000 1.201 29 E HN 0.523 nan 8.360 nan 0.000 0.425 30 S N 3.933 119.569 115.700 -0.106 0.000 2.532 30 S HA 0.396 4.866 4.470 0.000 0.000 0.299 30 S C -0.046 174.531 174.600 -0.039 0.000 1.105 30 S CA -0.710 57.451 58.200 -0.066 0.000 1.018 30 S CB 0.822 63.984 63.200 -0.064 0.000 1.021 30 S HN 0.634 nan 8.310 nan 0.000 0.483 31 M N 3.686 123.271 119.600 -0.026 0.000 2.673 31 M HA 0.618 5.098 4.480 0.000 0.000 0.334 31 M C 0.149 176.441 176.300 -0.014 0.000 1.211 31 M CA -0.625 54.666 55.300 -0.015 0.000 0.962 31 M CB 0.384 32.980 32.600 -0.007 0.000 1.343 31 M HN 0.449 nan 8.290 nan 0.000 0.511 32 A N 1.094 123.903 122.820 -0.019 0.000 2.331 32 A HA 0.692 5.012 4.320 0.000 0.000 0.283 32 A C 0.838 178.414 177.584 -0.013 0.000 1.142 32 A CA -0.330 51.697 52.037 -0.016 0.000 0.812 32 A CB 0.081 19.069 19.000 -0.020 0.000 1.074 32 A HN 0.653 nan 8.150 nan 0.000 0.497 33 G N 1.272 110.066 108.800 -0.010 0.000 2.101 33 G HA2 0.260 4.220 3.960 0.000 0.000 0.262 33 G HA3 0.260 4.220 3.960 0.000 0.000 0.262 33 G C 0.607 175.502 174.900 -0.008 0.000 1.041 33 G CA 0.752 45.847 45.100 -0.008 0.000 1.002 33 G HN 1.024 nan 8.290 nan 0.000 0.403 34 K N 0.335 120.731 120.400 -0.006 0.000 3.553 34 K HA -0.151 4.169 4.320 0.000 0.000 0.303 34 K C 0.716 177.312 176.600 -0.007 0.000 1.327 34 K CA 1.161 57.445 56.287 -0.005 0.000 0.983 34 K CB -0.480 32.016 32.500 -0.007 0.000 1.275 34 K HN 0.490 nan 8.250 nan 0.000 0.453 35 R N 1.030 121.524 120.500 -0.011 0.000 2.772 35 R HA 0.130 4.470 4.340 0.000 0.000 0.358 35 R C -1.053 175.235 176.300 -0.020 0.000 1.143 35 R CA -0.176 55.914 56.100 -0.016 0.000 1.153 35 R CB 0.537 30.823 30.300 -0.023 0.000 1.329 35 R HN 0.166 nan 8.270 nan 0.000 0.615 36 E N 2.386 122.579 120.200 -0.013 0.000 1.861 36 E HA 0.223 4.573 4.350 0.000 0.000 0.263 36 E C 0.566 177.156 176.600 -0.017 0.000 1.137 36 E CA 0.129 56.521 56.400 -0.015 0.000 0.944 36 E CB 0.397 30.093 29.700 -0.006 0.000 1.092 36 E HN 0.289 nan 8.360 nan 0.000 0.420 37 M N -1.189 118.391 119.600 -0.034 0.000 2.843 37 M HA 0.701 5.181 4.480 0.000 0.000 0.273 37 M C -1.259 174.988 176.300 -0.088 0.000 1.286 37 M CA -1.281 53.994 55.300 -0.041 0.000 0.807 37 M CB 1.605 34.185 32.600 -0.033 0.000 1.684 37 M HN -0.052 nan 8.290 nan 0.000 0.458 38 V N 1.410 121.268 119.914 -0.093 0.000 2.709 38 V HA 0.656 4.776 4.120 0.000 0.000 0.308 38 V C -1.128 174.882 176.094 -0.140 0.000 1.062 38 V CA -0.471 61.719 62.300 -0.182 0.000 0.901 38 V CB 2.331 34.071 31.823 -0.138 0.000 1.003 38 V HN 0.735 nan 8.190 nan 0.000 0.425 39 I N 5.520 125.960 120.570 -0.217 0.000 2.545 39 I HA 0.607 4.777 4.170 0.000 0.000 0.292 39 I C -0.589 175.426 176.117 -0.170 0.000 1.040 39 I CA -0.519 60.698 61.300 -0.138 0.000 1.068 39 I CB 1.993 39.918 38.000 -0.125 0.000 1.251 39 I HN 0.596 nan 8.210 nan 0.000 0.424 40 I N 2.163 122.675 120.570 -0.096 0.000 2.509 40 I HA 0.782 4.952 4.170 0.000 0.000 0.293 40 I C -0.266 175.740 176.117 -0.184 0.000 1.020 40 I CA -0.356 60.846 61.300 -0.163 0.000 1.088 40 I CB 2.190 40.088 38.000 -0.170 0.000 1.267 40 I HN 0.576 nan 8.210 nan 0.000 0.430 41 T N 1.351 115.746 114.554 -0.265 0.000 2.932 41 T HA 0.716 5.066 4.350 0.000 0.000 0.289 41 T C -0.704 173.793 174.700 -0.338 0.000 1.039 41 T CA -0.430 61.554 62.100 -0.194 0.000 1.024 41 T CB 1.750 70.561 68.868 -0.096 0.000 1.090 41 T HN 0.470 nan 8.240 nan 0.000 0.496 42 F N 0.260 120.253 119.950 0.072 0.000 2.631 42 F HA 0.519 5.046 4.527 0.000 0.000 0.350 42 F C 1.737 177.575 175.800 0.064 0.000 1.080 42 F CA -1.329 56.726 58.000 0.092 0.000 1.026 42 F CB 1.778 40.852 39.000 0.125 0.000 1.347 42 F HN 0.741 nan 8.300 nan 0.000 0.501 43 K N -1.161 119.412 120.400 0.288 0.000 2.432 43 K HA -0.003 4.317 4.320 0.000 0.000 0.196 43 K C 1.396 178.078 176.600 0.136 0.000 1.038 43 K CA 1.228 57.612 56.287 0.161 0.000 0.986 43 K CB -0.283 32.293 32.500 0.126 0.000 0.782 43 K HN 0.510 nan 8.250 nan 0.000 0.485 44 S N 0.263 116.064 115.700 0.169 0.000 2.507 44 S HA 0.072 4.542 4.470 0.000 0.000 0.235 44 S C 1.644 176.304 174.600 0.101 0.000 0.988 44 S CA 0.553 58.826 58.200 0.122 0.000 0.944 44 S CB -0.383 62.890 63.200 0.122 0.000 0.762 44 S HN 0.651 nan 8.310 nan 0.000 0.526 45 G N 0.286 109.149 108.800 0.104 0.000 2.213 45 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 45 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 45 G C -0.208 174.702 174.900 0.017 0.000 0.992 45 G CA 0.008 45.139 45.100 0.051 0.000 0.632 45 G HN 0.517 nan 8.290 nan 0.000 0.511 46 E N 1.173 121.402 120.200 0.048 0.000 2.373 46 E HA 0.504 4.854 4.350 0.000 0.000 0.267 46 E C -0.116 176.365 176.600 -0.197 0.000 1.032 46 E CA 0.417 56.739 56.400 -0.130 0.000 0.889 46 E CB 1.120 30.742 29.700 -0.130 0.000 0.984 46 E HN 0.187 nan 8.360 nan 0.000 0.425 47 T N 3.013 117.280 114.554 -0.478 0.000 2.824 47 T HA 0.623 4.973 4.350 0.000 0.000 0.282 47 T C -0.718 173.633 174.700 -0.582 0.000 0.993 47 T CA -0.461 61.426 62.100 -0.354 0.000 0.967 47 T CB 0.340 69.085 68.868 -0.206 0.000 0.960 47 T HN 0.206 nan 8.240 nan 0.000 0.441 48 F N 1.275 121.202 119.950 -0.039 0.000 2.629 48 F HA 0.636 5.163 4.527 0.000 0.000 0.316 48 F C -0.040 175.738 175.800 -0.035 0.000 1.081 48 F CA -1.161 56.816 58.000 -0.037 0.000 0.954 48 F CB 2.018 41.002 39.000 -0.027 0.000 1.337 48 F HN 0.474 nan 8.300 nan 0.000 0.474 49 Q N -0.197 119.730 119.800 0.212 0.000 2.456 49 Q HA 0.815 5.155 4.340 0.000 0.000 0.283 49 Q C -2.188 173.881 176.000 0.116 0.000 1.084 49 Q CA -1.148 54.720 55.803 0.108 0.000 0.801 49 Q CB 2.591 31.370 28.738 0.069 0.000 1.434 49 Q HN 0.421 nan 8.270 nan 0.000 0.419 50 V N 1.721 121.678 119.914 0.071 0.000 2.347 50 V HA 0.251 4.371 4.120 0.000 0.000 0.280 50 V C -0.123 176.006 176.094 0.059 0.000 1.021 50 V CA -0.629 61.713 62.300 0.069 0.000 0.847 50 V CB 0.970 32.814 31.823 0.035 0.000 0.990 50 V HN 0.770 nan 8.190 nan 0.000 0.444 51 E N 2.426 122.679 120.200 0.090 0.000 2.418 51 E HA 0.179 4.529 4.350 0.000 0.000 0.261 51 E C -0.371 176.272 176.600 0.072 0.000 1.070 51 E CA -0.418 56.038 56.400 0.094 0.000 0.931 51 E CB 1.117 30.919 29.700 0.169 0.000 0.954 51 E HN 0.488 nan 8.360 nan 0.000 0.439 52 V N 5.232 125.187 119.914 0.068 0.000 2.509 52 V HA -0.000 4.120 4.120 0.000 0.000 0.297 52 V C -1.752 174.421 176.094 0.132 0.000 1.014 52 V CA -0.890 61.445 62.300 0.057 0.000 1.127 52 V CB -0.234 31.609 31.823 0.034 0.000 0.925 52 V HN 0.607 nan 8.190 nan 0.000 0.480 53 P HA 0.413 nan 4.420 nan 0.000 0.271 53 P C 0.159 177.600 177.300 0.235 0.000 1.216 53 P CA 0.406 63.590 63.100 0.140 0.000 0.776 53 P CB 1.555 33.245 31.700 -0.016 0.000 0.881 54 G N 0.353 109.394 108.800 0.401 0.000 2.604 54 G HA2 0.260 4.220 3.960 0.000 0.000 0.242 54 G HA3 0.260 4.220 3.960 0.000 0.000 0.242 54 G C 0.896 175.808 174.900 0.019 0.000 1.208 54 G CA 0.359 45.519 45.100 0.100 0.000 0.912 54 G HN 0.414 nan 8.290 nan 0.000 0.502 55 S N 0.108 115.774 115.700 -0.057 0.000 2.359 55 S HA -0.241 4.229 4.470 0.000 0.000 0.223 55 S C 2.131 176.653 174.600 -0.129 0.000 1.039 55 S CA 2.589 60.745 58.200 -0.073 0.000 1.042 55 S CB -0.594 62.566 63.200 -0.068 0.000 0.915 55 S HN 0.835 nan 8.310 nan 0.000 0.439 56 Q N 1.099 120.743 119.800 -0.259 0.000 2.576 56 Q HA -0.107 4.233 4.340 0.000 0.000 0.218 56 Q C -0.503 175.300 176.000 -0.329 0.000 0.983 56 Q CA 1.063 56.667 55.803 -0.331 0.000 0.920 56 Q CB -0.985 27.469 28.738 -0.473 0.000 0.973 56 Q HN 0.865 nan 8.270 nan 0.000 0.528 57 H N 1.134 120.164 119.070 -0.066 0.000 2.551 57 H HA 0.419 4.975 4.556 0.000 0.000 0.321 57 H C 0.232 175.547 175.328 -0.022 0.000 1.028 57 H CA -0.980 55.038 56.048 -0.050 0.000 1.215 57 H CB 1.114 30.850 29.762 -0.045 0.000 1.414 57 H HN 0.258 nan 8.280 nan 0.000 0.480 58 I N -0.756 119.879 120.570 0.108 0.000 3.060 58 I HA 0.048 4.218 4.170 0.000 0.000 0.285 58 I C 0.443 176.600 176.117 0.066 0.000 1.190 58 I CA -0.620 60.721 61.300 0.069 0.000 1.363 58 I CB 0.843 38.879 38.000 0.059 0.000 1.396 58 I HN 0.488 nan 8.210 nan 0.000 0.607 59 D N 2.217 122.645 120.400 0.046 0.000 2.154 59 D HA -0.269 4.371 4.640 0.000 0.000 0.190 59 D C 2.192 178.509 176.300 0.028 0.000 1.003 59 D CA 2.384 56.404 54.000 0.033 0.000 0.849 59 D CB -0.717 40.099 40.800 0.027 0.000 0.942 59 D HN 0.801 nan 8.370 nan 0.000 0.446 60 S N -0.109 115.612 115.700 0.034 0.000 2.419 60 S HA -0.180 4.290 4.470 0.000 0.000 0.233 60 S C 1.841 176.457 174.600 0.026 0.000 1.016 60 S CA 0.790 59.009 58.200 0.031 0.000 0.974 60 S CB -0.372 62.852 63.200 0.040 0.000 0.786 60 S HN 0.304 nan 8.310 nan 0.000 0.492 61 Q N 0.439 120.258 119.800 0.031 0.000 2.245 61 Q HA 0.072 4.412 4.340 0.000 0.000 0.201 61 Q C 1.857 177.820 176.000 -0.061 0.000 0.955 61 Q CA 0.739 56.545 55.803 0.004 0.000 0.870 61 Q CB -0.067 28.691 28.738 0.034 0.000 0.945 61 Q HN 0.332 nan 8.270 nan 0.000 0.461 62 K N 1.236 121.610 120.400 -0.043 0.000 2.057 62 K HA -0.126 4.194 4.320 0.000 0.000 0.207 62 K C 1.787 178.358 176.600 -0.048 0.000 1.049 62 K CA 1.189 57.435 56.287 -0.067 0.000 0.931 62 K CB -0.091 32.397 32.500 -0.021 0.000 0.714 62 K HN -0.002 nan 8.250 nan 0.000 0.440 63 K N -0.105 120.282 120.400 -0.021 0.000 2.026 63 K HA -0.108 4.212 4.320 0.000 0.000 0.208 63 K C 1.946 178.537 176.600 -0.015 0.000 1.048 63 K CA 1.465 57.745 56.287 -0.011 0.000 0.929 63 K CB -0.197 32.303 32.500 -0.000 0.000 0.713 63 K HN 0.133 nan 8.250 nan 0.000 0.439 64 A N 1.187 123.999 122.820 -0.014 0.000 1.972 64 A HA -0.136 4.184 4.320 0.000 0.000 0.219 64 A C 2.051 179.622 177.584 -0.022 0.000 1.169 64 A CA 1.361 53.392 52.037 -0.010 0.000 0.635 64 A CB -0.549 18.452 19.000 0.002 0.000 0.810 64 A HN 0.362 nan 8.150 nan 0.000 0.446 65 I N -0.237 120.301 120.570 -0.053 0.000 2.163 65 I HA -0.245 3.925 4.170 0.000 0.000 0.243 65 I C 2.434 178.532 176.117 -0.031 0.000 1.085 65 I CA 1.401 62.661 61.300 -0.067 0.000 1.347 65 I CB -0.299 37.613 38.000 -0.147 0.000 1.044 65 I HN 0.290 nan 8.210 nan 0.000 0.408 66 E N 0.439 120.624 120.200 -0.025 0.000 2.110 66 E HA -0.246 4.104 4.350 0.000 0.000 0.193 66 E C 2.149 178.752 176.600 0.005 0.000 0.988 66 E CA 1.009 57.405 56.400 -0.006 0.000 0.804 66 E CB -0.432 29.265 29.700 -0.005 0.000 0.745 66 E HN 0.468 nan 8.360 nan 0.000 0.458 67 R N 0.362 120.863 120.500 0.001 0.000 2.092 67 R HA -0.107 4.233 4.340 0.000 0.000 0.231 67 R C 2.326 178.632 176.300 0.011 0.000 1.119 67 R CA 1.530 57.633 56.100 0.006 0.000 0.970 67 R CB -0.186 30.116 30.300 0.003 0.000 0.864 67 R HN 0.081 nan 8.270 nan 0.000 0.440 68 M N 1.124 120.729 119.600 0.009 0.000 2.175 68 M HA -0.093 4.387 4.480 0.000 0.000 0.264 68 M C 1.589 177.910 176.300 0.035 0.000 1.063 68 M CA 1.813 57.123 55.300 0.016 0.000 1.119 68 M CB 0.086 32.693 32.600 0.012 0.000 1.377 68 M HN -0.001 nan 8.290 nan 0.000 0.415 69 K N -0.092 120.332 120.400 0.040 0.000 2.148 69 K HA -0.132 4.188 4.320 0.000 0.000 0.204 69 K C 1.469 178.119 176.600 0.083 0.000 1.050 69 K CA 1.372 57.704 56.287 0.076 0.000 0.942 69 K CB -0.273 32.266 32.500 0.065 0.000 0.724 69 K HN 0.402 nan 8.250 nan 0.000 0.446 70 D N 0.099 120.527 120.400 0.046 0.000 2.117 70 D HA -0.099 4.541 4.640 0.000 0.000 0.198 70 D C 1.810 178.122 176.300 0.020 0.000 0.982 70 D CA 1.226 55.243 54.000 0.029 0.000 0.828 70 D CB -0.338 40.472 40.800 0.016 0.000 0.967 70 D HN 0.083 nan 8.370 nan 0.000 0.464 71 T N 1.226 115.795 114.554 0.024 0.000 2.746 71 T HA -0.053 4.297 4.350 0.000 0.000 0.267 71 T C 2.216 176.934 174.700 0.030 0.000 1.039 71 T CA 0.534 62.646 62.100 0.019 0.000 1.142 71 T CB -0.240 68.639 68.868 0.018 0.000 0.866 71 T HN 0.107 nan 8.240 nan 0.000 0.444 72 L N 0.589 121.848 121.223 0.059 0.000 2.017 72 L HA -0.093 4.247 4.340 0.000 0.000 0.208 72 L C 2.860 179.757 176.870 0.045 0.000 1.073 72 L CA 1.476 56.374 54.840 0.095 0.000 0.745 72 L CB -0.522 41.635 42.059 0.163 0.000 0.894 72 L HN 0.184 nan 8.230 nan 0.000 0.432 73 R N 0.365 120.841 120.500 -0.039 0.000 2.096 73 R HA -0.212 4.128 4.340 0.000 0.000 0.235 73 R C 2.275 178.468 176.300 -0.178 0.000 1.127 73 R CA 1.699 57.596 56.100 -0.338 0.000 0.968 73 R CB -0.248 29.877 30.300 -0.291 0.000 0.861 73 R HN 0.254 nan 8.270 nan 0.000 0.440 74 I N 0.653 121.177 120.570 -0.076 0.000 2.406 74 I HA -0.133 4.037 4.170 0.000 0.000 0.249 74 I C 1.617 177.709 176.117 -0.042 0.000 1.122 74 I CA 1.596 62.862 61.300 -0.055 0.000 1.431 74 I CB -0.150 37.829 38.000 -0.034 0.000 1.087 74 I HN 0.111 nan 8.210 nan 0.000 0.424 75 T N -0.239 114.309 114.554 -0.011 0.000 2.746 75 T HA -0.242 4.108 4.350 0.000 0.000 0.267 75 T C 1.739 176.447 174.700 0.013 0.000 1.039 75 T CA 2.063 64.171 62.100 0.013 0.000 1.142 75 T CB -0.566 68.332 68.868 0.048 0.000 0.866 75 T HN 0.512 nan 8.240 nan 0.000 0.444 76 Y N 1.496 121.742 120.300 -0.091 0.000 2.242 76 Y HA 0.027 4.577 4.550 0.000 0.000 0.291 76 Y C 1.856 177.694 175.900 -0.103 0.000 1.137 76 Y CA 1.023 59.063 58.100 -0.100 0.000 1.181 76 Y CB -0.412 37.956 38.460 -0.153 0.000 0.989 76 Y HN 0.123 nan 8.280 nan 0.000 0.527 77 L N -0.392 120.715 121.223 -0.194 0.000 2.291 77 L HA -0.094 4.246 4.340 0.000 0.000 0.214 77 L C 2.181 178.915 176.870 -0.227 0.000 1.120 77 L CA 1.603 56.299 54.840 -0.240 0.000 0.799 77 L CB -0.550 41.444 42.059 -0.107 0.000 0.925 77 L HN 0.359 nan 8.230 nan 0.000 0.446 78 T N -4.892 109.562 114.554 -0.166 0.000 3.069 78 T HA 0.110 4.460 4.350 0.000 0.000 0.252 78 T C 0.661 175.289 174.700 -0.121 0.000 1.053 78 T CA -0.233 61.795 62.100 -0.119 0.000 0.964 78 T CB 0.030 68.857 68.868 -0.069 0.000 1.005 78 T HN 0.331 nan 8.240 nan 0.000 0.532 79 E N 0.831 120.931 120.200 -0.168 0.000 2.791 79 E HA -0.149 4.201 4.350 0.000 0.000 0.271 79 E C -0.690 175.886 176.600 -0.039 0.000 1.044 79 E CA 0.522 56.852 56.400 -0.116 0.000 0.814 79 E CB -2.235 27.406 29.700 -0.099 0.000 1.400 79 E HN 0.562 nan 8.360 nan 0.000 0.423 80 T N 0.921 115.461 114.554 -0.023 0.000 2.918 80 T HA 0.160 4.510 4.350 0.000 0.000 0.302 80 T C 0.438 175.163 174.700 0.041 0.000 1.045 80 T CA -0.170 61.932 62.100 0.004 0.000 1.114 80 T CB 1.146 70.016 68.868 0.003 0.000 0.965 80 T HN 0.094 nan 8.240 nan 0.000 0.540 81 K N 3.042 123.465 120.400 0.037 0.000 2.312 81 K HA 0.292 4.612 4.320 0.000 0.000 0.287 81 K C -0.280 176.350 176.600 0.050 0.000 1.062 81 K CA -0.302 56.017 56.287 0.052 0.000 0.934 81 K CB 0.212 32.728 32.500 0.028 0.000 1.027 81 K HN 0.514 nan 8.250 nan 0.000 0.478 82 I N 4.135 124.753 120.570 0.080 0.000 2.441 82 I HA -0.044 4.126 4.170 0.000 0.000 0.287 82 I C 0.970 177.078 176.117 -0.015 0.000 1.049 82 I CA -0.146 61.185 61.300 0.052 0.000 1.381 82 I CB 1.199 39.281 38.000 0.137 0.000 1.409 82 I HN 0.820 nan 8.210 nan 0.000 0.523 83 D N 6.061 126.445 120.400 -0.027 0.000 2.306 83 D HA 0.066 4.706 4.640 0.000 0.000 0.239 83 D C 0.361 176.620 176.300 -0.069 0.000 1.105 83 D CA 1.298 55.272 54.000 -0.043 0.000 0.950 83 D CB 0.559 41.340 40.800 -0.030 0.000 1.036 83 D HN 0.231 nan 8.370 nan 0.000 0.428 84 K N 0.024 120.384 120.400 -0.066 0.000 2.238 84 K HA 0.527 4.847 4.320 0.000 0.000 0.239 84 K C -0.602 175.930 176.600 -0.112 0.000 0.987 84 K CA -0.727 55.512 56.287 -0.080 0.000 0.857 84 K CB 2.252 34.715 32.500 -0.061 0.000 1.154 84 K HN 0.205 nan 8.250 nan 0.000 0.439 85 L N 0.849 121.985 121.223 -0.145 0.000 2.410 85 L HA 0.357 4.697 4.340 0.000 0.000 0.270 85 L C -0.763 175.997 176.870 -0.184 0.000 0.983 85 L CA -1.029 53.671 54.840 -0.234 0.000 0.822 85 L CB 2.180 43.954 42.059 -0.474 0.000 1.285 85 L HN 0.665 nan 8.230 nan 0.000 0.409 86 c N 5.490 123.956 118.600 -0.223 0.000 2.239 86 c HA 0.695 5.265 4.570 0.000 0.000 0.323 86 c C 0.182 174.062 174.090 -0.351 0.000 1.205 86 c CA -0.479 55.705 56.329 -0.241 0.000 1.584 86 c CB -0.261 42.098 42.510 -0.253 0.000 2.201 86 c HN 0.561 nan 8.230 nan 0.000 0.475 87 V N 3.992 123.764 119.914 -0.236 0.000 2.881 87 V HA 0.702 4.822 4.120 0.000 0.000 0.316 87 V C -0.564 175.439 176.094 -0.152 0.000 1.070 87 V CA -0.893 61.297 62.300 -0.183 0.000 0.976 87 V CB 1.562 33.390 31.823 0.008 0.000 1.038 87 V HN 0.860 nan 8.190 nan 0.000 0.446 88 W N 3.628 124.973 121.300 0.074 0.000 2.342 88 W HA 0.334 4.994 4.660 0.000 0.000 0.310 88 W C 0.396 176.981 176.519 0.111 0.000 1.128 88 W CA -0.415 56.978 57.345 0.080 0.000 1.322 88 W CB 1.174 30.667 29.460 0.055 0.000 1.251 88 W HN 0.968 nan 8.180 nan 0.000 0.439 89 N N 1.607 120.490 118.700 0.305 0.000 2.441 89 N HA -0.131 4.609 4.740 0.000 0.000 0.225 89 N C 0.095 175.719 175.510 0.191 0.000 1.208 89 N CA 0.034 53.227 53.050 0.238 0.000 0.847 89 N CB -0.631 37.981 38.487 0.209 0.000 1.121 89 N HN 0.278 nan 8.380 nan 0.000 0.479 90 N N -0.914 117.904 118.700 0.196 0.000 2.241 90 N HA 0.112 4.852 4.740 0.000 0.000 0.238 90 N C -0.643 174.919 175.510 0.087 0.000 1.244 90 N CA -0.233 52.891 53.050 0.122 0.000 0.880 90 N CB 0.622 39.172 38.487 0.105 0.000 1.179 90 N HN -0.049 nan 8.380 nan 0.000 0.513 91 K N -0.199 120.272 120.400 0.118 0.000 2.435 91 K HA 0.568 4.888 4.320 0.000 0.000 0.251 91 K C -1.050 175.601 176.600 0.086 0.000 0.954 91 K CA -0.353 55.988 56.287 0.090 0.000 0.820 91 K CB 2.099 34.670 32.500 0.119 0.000 1.292 91 K HN -0.056 nan 8.250 nan 0.000 0.436 92 T N 3.112 117.698 114.554 0.052 0.000 2.949 92 T HA 0.390 4.740 4.350 0.000 0.000 0.300 92 T C -2.443 172.265 174.700 0.013 0.000 0.988 92 T CA -1.190 60.928 62.100 0.029 0.000 0.993 92 T CB 1.666 70.544 68.868 0.017 0.000 0.984 92 T HN 0.306 nan 8.240 nan 0.000 0.442 93 P HA 0.228 nan 4.420 nan 0.000 0.272 93 P C 0.067 177.402 177.300 0.058 0.000 1.240 93 P CA -0.536 62.552 63.100 -0.019 0.000 0.791 93 P CB 0.429 32.089 31.700 -0.067 0.000 0.978 94 N N -0.529 118.223 118.700 0.086 0.000 2.329 94 N HA 0.114 4.854 4.740 0.000 0.000 0.237 94 N C 0.121 175.807 175.510 0.292 0.000 1.258 94 N CA 0.173 53.359 53.050 0.226 0.000 0.866 94 N CB 0.196 38.863 38.487 0.301 0.000 1.102 94 N HN 0.412 nan 8.380 nan 0.000 0.440 95 S N 1.811 117.705 115.700 0.322 0.000 2.475 95 S HA 0.369 4.839 4.470 0.000 0.000 0.298 95 S C -0.175 174.596 174.600 0.285 0.000 1.119 95 S CA -0.935 57.469 58.200 0.340 0.000 1.085 95 S CB 0.458 63.887 63.200 0.382 0.000 1.028 95 S HN 0.346 nan 8.310 nan 0.000 0.489 96 I N 4.174 124.848 120.570 0.174 0.000 2.588 96 I HA 0.255 4.425 4.170 0.000 0.000 0.283 96 I C 1.191 177.304 176.117 -0.007 0.000 1.119 96 I CA -0.186 61.111 61.300 -0.005 0.000 1.419 96 I CB 1.070 39.051 38.000 -0.032 0.000 1.394 96 I HN 0.918 nan 8.210 nan 0.000 0.562 97 A N 5.288 127.889 122.820 -0.364 0.000 1.969 97 A HA 0.707 5.027 4.320 0.000 0.000 0.205 97 A C 0.776 178.161 177.584 -0.333 0.000 1.364 97 A CA 0.700 52.349 52.037 -0.647 0.000 0.756 97 A CB 0.214 18.360 19.000 -1.424 0.000 0.988 97 A HN 0.744 nan 8.150 nan 0.000 0.490 98 A N -1.026 121.617 122.820 -0.295 0.000 2.587 98 A HA 0.734 5.054 4.320 0.000 0.000 0.293 98 A C -1.196 176.298 177.584 -0.150 0.000 1.087 98 A CA -0.304 51.625 52.037 -0.180 0.000 0.692 98 A CB 0.972 19.874 19.000 -0.163 0.000 1.291 98 A HN 0.752 nan 8.150 nan 0.000 0.407 99 I N 0.756 121.268 120.570 -0.097 0.000 2.769 99 I HA 0.705 4.875 4.170 0.000 0.000 0.298 99 I C -0.576 175.510 176.117 -0.052 0.000 1.128 99 I CA -0.308 60.947 61.300 -0.076 0.000 1.031 99 I CB 2.299 40.273 38.000 -0.045 0.000 1.235 99 I HN 0.942 nan 8.210 nan 0.000 0.423 100 S N 6.991 122.663 115.700 -0.046 0.000 2.549 100 S HA 0.813 5.283 4.470 0.000 0.000 0.280 100 S C -1.058 173.530 174.600 -0.021 0.000 1.109 100 S CA -0.808 57.373 58.200 -0.032 0.000 0.905 100 S CB 2.027 65.205 63.200 -0.037 0.000 1.081 100 S HN 0.630 nan 8.310 nan 0.000 0.477 101 M N 2.786 122.379 119.600 -0.012 0.000 2.271 101 M HA 0.510 4.990 4.480 0.000 0.000 0.285 101 M C -1.084 175.213 176.300 -0.006 0.000 1.059 101 M CA -0.438 54.860 55.300 -0.003 0.000 0.940 101 M CB 2.682 35.284 32.600 0.004 0.000 1.636 101 M HN 0.910 nan 8.290 nan 0.000 0.460 102 K N 1.098 121.495 120.400 -0.006 0.000 2.469 102 K HA 0.664 4.984 4.320 0.000 0.000 0.254 102 K C -1.500 175.097 176.600 -0.005 0.000 0.939 102 K CA -0.903 55.380 56.287 -0.007 0.000 0.812 102 K CB 1.984 34.478 32.500 -0.009 0.000 1.301 102 K HN 0.455 nan 8.250 nan 0.000 0.433 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667