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 3izr_1_W DATA FIRST_RESID 14 DATA SEQUENCE GGKKKGSVSF VIDCSKPVED KIMEIASLEK FLQERIKVAG GKAGNLGDSV DATA SEQUENCE TVTRDKTKVT VTSDGAFSKR YLKYLTKKYL KKHNVRDWLR VIAANKDRNV DATA SEQUENCE YELRYFNI 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G C 0.000 174.924 174.900 0.039 0.000 0.946 14 G CA 0.000 45.123 45.100 0.037 0.000 0.502 15 G N -0.862 107.953 108.800 0.026 0.000 2.583 15 G HA2 0.401 4.361 3.960 -0.000 0.000 0.292 15 G HA3 0.401 4.361 3.960 -0.000 0.000 0.292 15 G C 0.403 175.308 174.900 0.009 0.000 1.203 15 G CA 1.768 46.877 45.100 0.016 0.000 0.987 15 G HN 2.203 nan 8.290 nan 0.000 0.554 16 K N -0.154 120.244 120.400 -0.003 0.000 2.376 16 K HA 0.973 5.293 4.320 -0.000 0.000 0.257 16 K C -0.189 176.408 176.600 -0.005 0.000 0.939 16 K CA 0.843 57.124 56.287 -0.010 0.000 0.809 16 K CB 1.332 nan 32.500 nan 0.000 1.121 16 K HN 2.049 nan 8.250 nan 0.000 0.425 17 K N 2.541 122.954 120.400 0.022 0.000 2.471 17 K HA 0.791 5.111 4.320 -0.000 0.000 0.252 17 K C -0.700 175.932 176.600 0.054 0.000 0.938 17 K CA -0.769 55.558 56.287 0.065 0.000 0.796 17 K CB 1.271 nan 32.500 nan 0.000 1.161 17 K HN 0.547 nan 8.250 nan 0.000 0.425 18 K N -0.259 120.185 120.400 0.073 0.000 2.430 18 K HA 0.811 5.131 4.320 -0.000 0.000 0.268 18 K C -0.539 176.136 176.600 0.125 0.000 1.043 18 K CA -0.706 55.624 56.287 0.072 0.000 0.899 18 K CB 2.327 34.855 32.500 0.047 0.000 1.472 18 K HN 0.907 nan 8.250 nan 0.000 0.451 19 G N 0.275 109.148 108.800 0.122 0.000 2.744 19 G HA2 0.427 4.387 3.960 -0.000 0.000 0.286 19 G HA3 0.427 4.387 3.960 -0.000 0.000 0.286 19 G C -1.216 173.779 174.900 0.159 0.000 1.497 19 G CA -0.312 44.892 45.100 0.174 0.000 1.070 19 G HN 0.235 nan 8.290 nan 0.000 0.539 20 S N 1.102 116.900 115.700 0.164 0.000 2.461 20 S HA 0.473 4.943 4.470 -0.000 0.000 0.322 20 S C 0.075 174.772 174.600 0.161 0.000 1.063 20 S CA -0.636 57.642 58.200 0.130 0.000 1.120 20 S CB 1.430 64.678 63.200 0.080 0.000 0.968 20 S HN 1.230 nan 8.310 nan 0.000 0.467 21 V N 2.355 122.375 119.914 0.177 0.000 2.384 21 V HA 0.771 4.891 4.120 -0.000 0.000 0.287 21 V C -0.202 175.937 176.094 0.075 0.000 1.020 21 V CA -0.293 62.124 62.300 0.195 0.000 0.850 21 V CB 1.491 33.498 31.823 0.305 0.000 0.987 21 V HN 0.645 nan 8.190 nan 0.000 0.436 22 S N 5.998 121.693 115.700 -0.008 0.000 2.451 22 S HA 0.682 5.152 4.470 -0.000 0.000 0.301 22 S C -1.075 173.404 174.600 -0.201 0.000 1.116 22 S CA -0.516 57.638 58.200 -0.077 0.000 1.093 22 S CB 0.868 64.028 63.200 -0.066 0.000 1.017 22 S HN 0.836 nan 8.310 nan 0.000 0.482 23 F N 5.930 125.643 119.950 -0.394 0.000 2.402 23 F HA 0.630 5.157 4.527 -0.000 0.000 0.355 23 F C -0.547 175.110 175.800 -0.239 0.000 1.123 23 F CA -0.449 57.264 58.000 -0.478 0.000 1.021 23 F CB 1.054 39.445 39.000 -1.014 0.000 1.160 23 F HN 0.343 nan 8.300 nan 0.000 0.451 24 V N 6.379 125.990 119.914 -0.505 0.000 2.769 24 V HA 0.506 4.626 4.120 -0.000 0.000 0.312 24 V C -0.652 175.334 176.094 -0.180 0.000 1.058 24 V CA -0.920 61.243 62.300 -0.229 0.000 0.952 24 V CB 1.974 33.665 31.823 -0.220 0.000 1.019 24 V HN 0.506 nan 8.190 nan 0.000 0.445 25 I N 2.950 123.498 120.570 -0.038 0.000 2.436 25 I HA 0.534 4.704 4.170 -0.000 0.000 0.289 25 I C -0.680 175.436 176.117 -0.001 0.000 1.010 25 I CA -0.159 61.157 61.300 0.027 0.000 1.098 25 I CB 1.716 39.766 38.000 0.082 0.000 1.266 25 I HN 0.978 nan 8.210 nan 0.000 0.434 26 D N 4.251 124.653 120.400 0.003 0.000 2.645 26 D HA 0.489 5.129 4.640 -0.000 0.000 0.228 26 D C -1.160 175.151 176.300 0.018 0.000 1.148 26 D CA -0.663 53.336 54.000 -0.003 0.000 0.860 26 D CB 1.829 42.614 40.800 -0.025 0.000 1.548 26 D HN 0.461 nan 8.370 nan 0.000 0.460 27 C N 2.814 122.123 119.300 0.015 0.000 2.321 27 C HA 0.838 5.298 4.460 -0.000 0.000 0.323 27 C C -1.055 173.946 174.990 0.018 0.000 1.191 27 C CA 0.034 59.066 59.018 0.022 0.000 1.455 27 C CB -1.108 26.642 27.740 0.018 0.000 2.083 27 C HN 0.694 nan 8.230 nan 0.000 0.442 28 S N 5.033 120.749 115.700 0.026 0.000 2.548 28 S HA 0.797 5.267 4.470 -0.000 0.000 0.278 28 S C -1.210 173.405 174.600 0.024 0.000 1.150 28 S CA -0.722 57.491 58.200 0.022 0.000 0.907 28 S CB 1.181 64.398 63.200 0.029 0.000 1.108 28 S HN 1.081 nan 8.310 nan 0.000 0.459 29 K N 0.365 120.769 120.400 0.007 0.000 10.760 29 K HA 0.100 4.420 4.320 -0.000 0.000 1.171 29 K C -3.405 173.177 176.600 -0.030 0.000 2.449 29 K CA -0.231 56.053 56.287 -0.004 0.000 0.791 29 K CB -0.311 32.200 32.500 0.017 0.000 1.302 29 K HN 0.764 nan 8.250 nan 0.000 0.443 30 P HA 0.494 nan 4.420 nan 0.000 0.404 30 P C -1.173 175.970 177.300 -0.261 0.000 1.449 30 P CA -0.595 62.424 63.100 -0.135 0.000 1.458 30 P CB 2.649 34.296 31.700 -0.088 0.000 3.086 31 V N 0.381 120.105 119.914 -0.317 0.000 2.979 31 V HA -0.128 3.992 4.120 -0.000 0.000 0.260 31 V C 1.303 177.197 176.094 -0.333 0.000 2.285 31 V CA 1.537 63.449 62.300 -0.646 0.000 2.571 31 V CB -0.565 30.426 31.823 -1.386 0.000 0.965 31 V HN 0.780 nan 8.190 nan 0.000 0.843 32 E N 0.149 120.315 120.200 -0.056 0.000 2.831 32 E HA 0.273 4.623 4.350 -0.000 0.000 0.254 32 E C 1.237 177.921 176.600 0.140 0.000 1.015 32 E CA 0.731 57.255 56.400 0.207 0.000 1.016 32 E CB 0.542 30.447 29.700 0.341 0.000 2.665 32 E HN 0.418 nan 8.360 nan 0.000 0.583 33 D N -0.420 120.048 120.400 0.112 0.000 3.163 33 D HA 0.258 4.898 4.640 -0.000 0.000 0.228 33 D C -0.948 175.381 176.300 0.047 0.000 1.521 33 D CA 0.084 54.127 54.000 0.070 0.000 1.334 33 D CB 1.042 41.885 40.800 0.073 0.000 1.126 33 D HN 0.128 nan 8.370 nan 0.000 0.304 34 K N -0.408 120.027 120.400 0.058 0.000 0.952 34 K HA 0.209 4.529 4.320 -0.000 0.000 1.060 34 K C -1.775 174.855 176.600 0.050 0.000 0.518 34 K CA 0.233 56.547 56.287 0.045 0.000 0.758 34 K CB -0.806 31.712 32.500 0.029 0.000 3.537 34 K HN 0.350 nan 8.250 nan 0.000 0.102 35 I N -1.679 118.925 120.570 0.056 0.000 2.890 35 I HA 0.525 4.695 4.170 -0.000 0.000 0.301 35 I C -0.714 175.438 176.117 0.057 0.000 1.579 35 I CA -1.134 60.198 61.300 0.053 0.000 0.959 35 I CB 0.933 38.969 38.000 0.059 0.000 1.368 35 I HN 0.194 nan 8.210 nan 0.000 0.536 36 M N 1.000 120.630 119.600 0.050 0.000 2.343 36 M HA 0.713 5.193 4.480 -0.000 0.000 0.231 36 M C -1.215 175.118 176.300 0.055 0.000 0.878 36 M CA -0.058 55.277 55.300 0.058 0.000 1.685 36 M CB 0.595 33.224 32.600 0.048 0.000 1.245 36 M HN 0.914 nan 8.290 nan 0.000 0.857 37 E N -0.961 119.269 120.200 0.051 0.000 3.194 37 E HA 0.110 4.460 4.350 -0.000 0.000 0.312 37 E C -0.417 176.210 176.600 0.046 0.000 1.159 37 E CA -0.270 56.155 56.400 0.042 0.000 0.913 37 E CB -0.304 29.420 29.700 0.040 0.000 1.131 37 E HN 0.402 nan 8.360 nan 0.000 0.487 38 I N 1.552 122.138 120.570 0.027 0.000 2.208 38 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 38 I C 2.586 178.710 176.117 0.012 0.000 1.097 38 I CA 2.241 63.553 61.300 0.020 0.000 1.363 38 I CB -0.440 37.565 38.000 0.007 0.000 1.051 38 I HN 0.752 nan 8.210 nan 0.000 0.413 39 A N -0.118 122.701 122.820 -0.003 0.000 1.940 39 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 39 A C 2.506 180.081 177.584 -0.015 0.000 1.176 39 A CA 2.215 54.237 52.037 -0.026 0.000 0.631 39 A CB -0.803 18.157 19.000 -0.067 0.000 0.814 39 A HN 0.384 nan 8.150 nan 0.000 0.446 40 S N -0.683 115.031 115.700 0.022 0.000 2.383 40 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 40 S C 1.880 176.399 174.600 -0.134 0.000 1.030 40 S CA 1.526 59.731 58.200 0.009 0.000 1.002 40 S CB -0.404 62.907 63.200 0.186 0.000 0.829 40 S HN 0.596 nan 8.310 nan 0.000 0.467 41 L N 1.942 123.164 121.223 -0.000 0.000 2.027 41 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 41 L C 2.189 179.042 176.870 -0.029 0.000 1.074 41 L CA 2.070 56.911 54.840 0.001 0.000 0.745 41 L CB -0.930 41.180 42.059 0.086 0.000 0.898 41 L HN 0.312 nan 8.230 nan 0.000 0.433 42 E N -0.506 119.680 120.200 -0.022 0.000 2.031 42 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 42 E C 1.900 178.467 176.600 -0.055 0.000 0.994 42 E CA 1.348 57.731 56.400 -0.029 0.000 0.800 42 E CB 0.045 29.732 29.700 -0.023 0.000 0.752 42 E HN 0.373 nan 8.360 nan 0.000 0.447 43 K N 0.381 120.745 120.400 -0.060 0.000 2.057 43 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 43 K C 1.994 178.518 176.600 -0.127 0.000 1.049 43 K CA 1.182 57.440 56.287 -0.049 0.000 0.931 43 K CB -0.987 31.519 32.500 0.010 0.000 0.714 43 K HN 0.275 nan 8.250 nan 0.000 0.440 44 F N 1.678 121.360 119.950 -0.446 0.000 2.102 44 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 44 F C 2.001 177.316 175.800 -0.809 0.000 1.105 44 F CA 1.208 58.639 58.000 -0.949 0.000 1.239 44 F CB -0.194 38.031 39.000 -1.293 0.000 0.991 44 F HN -0.122 nan 8.300 nan 0.000 0.474 45 L N 0.454 121.533 121.223 -0.240 0.000 2.017 45 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 45 L C 2.805 179.550 176.870 -0.209 0.000 1.073 45 L CA 1.955 56.682 54.840 -0.187 0.000 0.745 45 L CB -1.013 41.046 42.059 -0.001 0.000 0.894 45 L HN 0.363 nan 8.230 nan 0.000 0.432 46 Q N -0.461 119.257 119.800 -0.136 0.000 2.096 46 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 46 Q C 1.793 177.755 176.000 -0.063 0.000 0.982 46 Q CA 1.564 57.322 55.803 -0.075 0.000 0.850 46 Q CB -0.276 28.439 28.738 -0.039 0.000 0.901 46 Q HN 0.374 nan 8.270 nan 0.000 0.422 47 E N 0.599 120.765 120.200 -0.057 0.000 2.072 47 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 47 E C 2.060 178.698 176.600 0.063 0.000 0.985 47 E CA 0.720 57.158 56.400 0.063 0.000 0.801 47 E CB -0.314 29.503 29.700 0.196 0.000 0.750 47 E HN 0.304 nan 8.360 nan 0.000 0.452 48 R N 1.152 121.564 120.500 -0.147 0.000 2.073 48 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 48 R C 2.372 178.627 176.300 -0.075 0.000 1.134 48 R CA 0.931 56.930 56.100 -0.168 0.000 0.952 48 R CB -0.730 29.244 30.300 -0.545 0.000 0.850 48 R HN 0.224 nan 8.270 nan 0.000 0.433 49 I N 0.866 121.385 120.570 -0.085 0.000 2.226 49 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 49 I C 2.420 178.523 176.117 -0.024 0.000 1.100 49 I CA 1.231 62.506 61.300 -0.040 0.000 1.374 49 I CB -0.305 37.673 38.000 -0.037 0.000 1.057 49 I HN 0.056 nan 8.210 nan 0.000 0.413 50 K N 1.023 121.410 120.400 -0.022 0.000 1.991 50 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 50 K C 1.858 178.451 176.600 -0.012 0.000 1.049 50 K CA 1.884 58.163 56.287 -0.013 0.000 0.932 50 K CB -0.567 31.927 32.500 -0.010 0.000 0.717 50 K HN 0.173 nan 8.250 nan 0.000 0.441 51 V N 0.353 120.262 119.914 -0.008 0.000 2.255 51 V HA -0.103 4.017 4.120 -0.000 0.000 0.243 51 V C 2.360 178.450 176.094 -0.007 0.000 1.038 51 V CA 1.890 64.182 62.300 -0.012 0.000 1.008 51 V CB -1.127 30.683 31.823 -0.022 0.000 0.645 51 V HN 0.404 nan 8.190 nan 0.000 0.449 52 A N 0.660 123.481 122.820 0.001 0.000 1.873 52 A HA 0.152 4.472 4.320 -0.000 0.000 0.215 52 A C 1.681 179.262 177.584 -0.005 0.000 1.186 52 A CA 1.334 53.372 52.037 0.002 0.000 0.616 52 A CB -1.136 17.872 19.000 0.012 0.000 0.823 52 A HN 0.603 nan 8.150 nan 0.000 0.442 53 G N -1.269 107.527 108.800 -0.008 0.000 2.403 53 G HA2 0.551 4.511 3.960 -0.000 0.000 0.259 53 G HA3 0.551 4.511 3.960 -0.000 0.000 0.259 53 G C 0.485 175.379 174.900 -0.010 0.000 1.244 53 G CA 0.256 45.350 45.100 -0.009 0.000 0.849 53 G HN 1.633 nan 8.290 nan 0.000 0.532 54 G N 0.804 109.598 108.800 -0.010 0.000 3.399 54 G HA2 0.335 4.295 3.960 -0.000 0.000 0.685 54 G HA3 0.335 4.295 3.960 -0.000 0.000 0.685 54 G C -0.547 174.346 174.900 -0.011 0.000 0.952 54 G CA 0.124 45.218 45.100 -0.010 0.000 0.793 54 G HN 1.422 nan 8.290 nan 0.000 0.492 55 K N 1.068 121.461 120.400 -0.012 0.000 2.795 55 K HA 0.496 4.816 4.320 -0.000 0.000 0.303 55 K C -0.980 175.612 176.600 -0.013 0.000 1.196 55 K CA 0.076 56.356 56.287 -0.013 0.000 1.033 55 K CB 0.353 32.846 32.500 -0.012 0.000 1.375 55 K HN 2.137 nan 8.250 nan 0.000 0.420 56 A N 2.448 125.260 122.820 -0.013 0.000 2.253 56 A HA 0.831 5.151 4.320 -0.000 0.000 0.316 56 A C 0.167 177.743 177.584 -0.013 0.000 1.327 56 A CA 0.401 52.430 52.037 -0.013 0.000 0.917 56 A CB 0.660 19.653 19.000 -0.012 0.000 1.162 56 A HN 1.272 nan 8.150 nan 0.000 0.535 57 G N 1.613 110.403 108.800 -0.016 0.000 2.350 57 G HA2 0.240 4.200 3.960 -0.000 0.000 0.305 57 G HA3 0.240 4.200 3.960 -0.000 0.000 0.305 57 G C -0.065 174.822 174.900 -0.022 0.000 1.479 57 G CA -0.390 44.702 45.100 -0.013 0.000 0.949 57 G HN 0.579 nan 8.290 nan 0.000 0.651 58 N N -1.254 117.437 118.700 -0.016 0.000 2.232 58 N HA -0.227 4.513 4.740 -0.000 0.000 0.220 58 N C 0.965 176.428 175.510 -0.078 0.000 1.065 58 N CA 2.328 55.365 53.050 -0.022 0.000 0.947 58 N CB -0.284 38.217 38.487 0.023 0.000 1.170 58 N HN 0.536 nan 8.380 nan 0.000 0.591 59 L N -3.820 117.340 121.223 -0.105 0.000 3.189 59 L HA 0.631 4.971 4.340 -0.000 0.000 0.223 59 L C 0.305 177.094 176.870 -0.135 0.000 1.955 59 L CA -0.126 54.603 54.840 -0.185 0.000 2.201 59 L CB -0.218 41.746 42.059 -0.158 0.000 2.141 59 L HN -0.042 nan 8.230 nan 0.000 0.585 60 G N 1.027 109.762 108.800 -0.108 0.000 3.338 60 G HA2 0.357 4.317 3.960 -0.000 0.000 0.686 60 G HA3 0.357 4.317 3.960 -0.000 0.000 0.686 60 G C -1.712 173.154 174.900 -0.057 0.000 1.053 60 G CA -0.214 44.847 45.100 -0.066 0.000 0.852 60 G HN 0.907 nan 8.290 nan 0.000 0.545 61 D N -0.702 119.675 120.400 -0.039 0.000 2.694 61 D HA 0.689 5.329 4.640 -0.000 0.000 0.260 61 D C -0.589 175.702 176.300 -0.015 0.000 1.250 61 D CA -0.299 53.684 54.000 -0.028 0.000 0.763 61 D CB 0.758 41.537 40.800 -0.034 0.000 1.311 61 D HN 0.617 nan 8.370 nan 0.000 0.420 62 S N -0.365 115.331 115.700 -0.007 0.000 2.482 62 S HA 0.671 5.141 4.470 -0.000 0.000 0.303 62 S C -0.538 174.066 174.600 0.007 0.000 1.091 62 S CA -0.758 57.441 58.200 -0.001 0.000 1.057 62 S CB 1.526 64.726 63.200 -0.000 0.000 1.031 62 S HN 0.444 nan 8.310 nan 0.000 0.485 63 V N 3.039 122.959 119.914 0.011 0.000 2.394 63 V HA 0.528 4.648 4.120 -0.000 0.000 0.282 63 V C 0.146 176.254 176.094 0.025 0.000 1.031 63 V CA -0.483 61.831 62.300 0.023 0.000 0.881 63 V CB 1.382 33.218 31.823 0.022 0.000 0.982 63 V HN 0.858 nan 8.190 nan 0.000 0.451 64 T N 4.237 118.812 114.554 0.034 0.000 2.829 64 T HA 0.642 4.992 4.350 -0.000 0.000 0.280 64 T C -0.811 173.913 174.700 0.041 0.000 0.999 64 T CA -0.395 61.724 62.100 0.030 0.000 0.983 64 T CB 1.829 70.711 68.868 0.024 0.000 0.968 64 T HN 0.581 nan 8.240 nan 0.000 0.446 65 V N 3.752 123.688 119.914 0.036 0.000 2.760 65 V HA 0.884 5.003 4.120 -0.000 0.000 0.309 65 V C -0.565 175.548 176.094 0.031 0.000 1.077 65 V CA -0.289 62.038 62.300 0.044 0.000 0.910 65 V CB 2.170 34.023 31.823 0.051 0.000 1.008 65 V HN 1.116 nan 8.190 nan 0.000 0.424 66 T N 3.964 118.536 114.554 0.030 0.000 2.901 66 T HA 0.701 5.051 4.350 -0.000 0.000 0.293 66 T C -0.799 173.913 174.700 0.021 0.000 1.084 66 T CA -0.852 61.261 62.100 0.021 0.000 1.008 66 T CB 2.110 70.987 68.868 0.015 0.000 1.170 66 T HN 0.872 nan 8.240 nan 0.000 0.509 67 R N 0.869 121.379 120.500 0.016 0.000 2.621 67 R HA 0.493 4.833 4.340 -0.000 0.000 0.292 67 R C -1.062 175.242 176.300 0.008 0.000 0.969 67 R CA -0.479 55.630 56.100 0.014 0.000 0.887 67 R CB 1.639 31.949 30.300 0.016 0.000 1.180 67 R HN 0.818 nan 8.270 nan 0.000 0.450 68 D N 1.404 121.806 120.400 0.003 0.000 2.425 68 D HA 0.021 4.661 4.640 -0.000 0.000 0.274 68 D C 1.185 177.485 176.300 0.001 0.000 1.242 68 D CA -0.302 53.697 54.000 -0.001 0.000 1.060 68 D CB 0.768 41.563 40.800 -0.007 0.000 1.112 68 D HN 0.470 nan 8.370 nan 0.000 0.561 69 K N -0.856 119.543 120.400 -0.002 0.000 1.991 69 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 69 K C 0.729 177.329 176.600 0.001 0.000 1.049 69 K CA 1.428 57.715 56.287 -0.001 0.000 0.932 69 K CB -0.225 32.274 32.500 -0.002 0.000 0.717 69 K HN 0.243 nan 8.250 nan 0.000 0.441 70 T N 0.769 115.321 114.554 -0.004 0.000 3.658 70 T HA 0.314 4.664 4.350 -0.000 0.000 0.245 70 T C -1.698 172.993 174.700 -0.015 0.000 1.292 70 T CA -0.779 61.318 62.100 -0.004 0.000 1.598 70 T CB -0.046 68.820 68.868 -0.002 0.000 0.861 70 T HN 0.230 nan 8.240 nan 0.000 0.663 71 K N 1.492 121.884 120.400 -0.013 0.000 2.575 71 K HA 0.353 4.673 4.320 -0.000 0.000 0.255 71 K C -1.739 174.857 176.600 -0.006 0.000 0.953 71 K CA -0.677 55.594 56.287 -0.027 0.000 0.840 71 K CB 2.655 35.135 32.500 -0.035 0.000 1.303 71 K HN 0.173 nan 8.250 nan 0.000 0.438 72 V N 2.283 122.198 119.914 0.002 0.000 2.394 72 V HA 0.349 4.469 4.120 -0.000 0.000 0.282 72 V C -0.507 175.591 176.094 0.008 0.000 1.031 72 V CA -0.008 62.302 62.300 0.017 0.000 0.881 72 V CB 1.656 33.505 31.823 0.043 0.000 0.982 72 V HN 0.767 nan 8.190 nan 0.000 0.451 73 T N 6.259 120.825 114.554 0.019 0.000 2.770 73 T HA 0.544 4.894 4.350 -0.000 0.000 0.297 73 T C -0.834 173.897 174.700 0.053 0.000 0.997 73 T CA -0.333 61.782 62.100 0.024 0.000 0.949 73 T CB 0.604 69.481 68.868 0.015 0.000 0.941 73 T HN 0.463 nan 8.240 nan 0.000 0.457 74 V N 5.366 125.331 119.914 0.086 0.000 2.370 74 V HA 0.530 4.650 4.120 -0.000 0.000 0.283 74 V C 0.593 176.755 176.094 0.114 0.000 1.023 74 V CA -0.699 61.674 62.300 0.122 0.000 0.857 74 V CB 1.543 33.497 31.823 0.218 0.000 0.985 74 V HN 0.910 nan 8.190 nan 0.000 0.443 75 T N 3.782 118.387 114.554 0.085 0.000 2.786 75 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 75 T C -0.532 174.205 174.700 0.063 0.000 0.992 75 T CA -0.186 61.957 62.100 0.071 0.000 0.954 75 T CB 1.183 70.081 68.868 0.049 0.000 0.934 75 T HN 0.636 nan 8.240 nan 0.000 0.440 76 S N 3.539 119.277 115.700 0.064 0.000 2.519 76 S HA 0.304 4.774 4.470 -0.000 0.000 0.309 76 S C -0.466 174.147 174.600 0.023 0.000 1.100 76 S CA -0.684 57.541 58.200 0.041 0.000 1.059 76 S CB 1.193 64.419 63.200 0.043 0.000 1.008 76 S HN 0.784 nan 8.310 nan 0.000 0.478 77 D N 3.578 123.983 120.400 0.009 0.000 2.597 77 D HA 0.378 5.018 4.640 -0.000 0.000 0.228 77 D C 0.441 176.726 176.300 -0.026 0.000 1.120 77 D CA 0.528 54.527 54.000 -0.002 0.000 1.083 77 D CB -0.258 40.541 40.800 -0.002 0.000 1.116 77 D HN 0.685 nan 8.370 nan 0.000 0.487 78 G N -0.063 108.708 108.800 -0.047 0.000 2.793 78 G HA2 0.550 4.510 3.960 -0.000 0.000 0.248 78 G HA3 0.550 4.510 3.960 -0.000 0.000 0.248 78 G C -0.352 174.423 174.900 -0.208 0.000 1.198 78 G CA 0.067 45.092 45.100 -0.125 0.000 0.865 78 G HN 0.411 nan 8.290 nan 0.000 0.534 79 A N -0.854 121.702 122.820 -0.439 0.000 2.297 79 A HA 0.547 4.867 4.320 -0.000 0.000 0.279 79 A C 0.297 177.577 177.584 -0.507 0.000 1.219 79 A CA 0.498 52.048 52.037 -0.812 0.000 0.827 79 A CB -0.361 17.832 19.000 -1.346 0.000 1.129 79 A HN 0.491 nan 8.150 nan 0.000 0.511 80 F N -2.046 117.739 119.950 -0.275 0.000 2.261 80 F HA 0.549 5.076 4.527 -0.000 0.000 0.228 80 F C 1.726 177.643 175.800 0.196 0.000 0.816 80 F CA -0.312 57.726 58.000 0.063 0.000 1.114 80 F CB -0.308 38.786 39.000 0.156 0.000 2.090 80 F HN 0.303 nan 8.300 nan 0.000 0.634 81 S N -1.587 114.349 115.700 0.394 0.000 3.041 81 S HA 0.209 4.679 4.470 -0.000 0.000 0.244 81 S C 0.501 174.927 174.600 -0.291 0.000 0.837 81 S CA -0.385 57.895 58.200 0.134 0.000 1.206 81 S CB -0.052 63.322 63.200 0.290 0.000 1.218 81 S HN 0.304 nan 8.310 nan 0.000 0.591 82 K N 1.277 121.613 120.400 -0.107 0.000 4.447 82 K HA 0.394 4.714 4.320 -0.000 0.000 0.186 82 K C 1.468 177.863 176.600 -0.341 0.000 1.136 82 K CA -0.596 55.501 56.287 -0.317 0.000 1.893 82 K CB -0.585 31.842 32.500 -0.122 0.000 2.651 82 K HN 0.002 nan 8.250 nan 0.000 0.552 83 R N 0.234 120.400 120.500 -0.557 0.000 2.506 83 R HA -0.297 4.043 4.340 -0.000 0.000 0.216 83 R C 2.383 177.631 176.300 -1.754 0.000 0.900 83 R CA 2.651 57.907 56.100 -1.407 0.000 0.778 83 R CB -1.027 28.267 30.300 -1.677 0.000 0.885 83 R HN 0.341 nan 8.270 nan 0.000 0.408 84 Y N -0.600 119.426 120.300 -0.455 0.000 2.207 84 Y HA -0.190 4.360 4.550 -0.000 0.000 0.287 84 Y C 2.282 178.216 175.900 0.058 0.000 1.156 84 Y CA 0.913 58.977 58.100 -0.059 0.000 1.182 84 Y CB -0.205 38.250 38.460 -0.009 0.000 0.979 84 Y HN 0.158 nan 8.280 nan 0.000 0.521 85 L N -0.385 120.838 121.223 0.001 0.000 2.354 85 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 85 L C 1.855 178.817 176.870 0.154 0.000 1.091 85 L CA 1.066 55.977 54.840 0.118 0.000 0.828 85 L CB -0.494 41.575 42.059 0.017 0.000 0.973 85 L HN 0.157 nan 8.230 nan 0.000 0.461 86 K N -0.853 119.577 120.400 0.050 0.000 2.288 86 K HA -0.125 4.195 4.320 -0.000 0.000 0.201 86 K C 1.940 178.689 176.600 0.248 0.000 1.048 86 K CA 0.721 57.086 56.287 0.130 0.000 0.956 86 K CB -0.084 32.462 32.500 0.077 0.000 0.746 86 K HN 0.199 nan 8.250 nan 0.000 0.461 87 Y N 1.165 121.473 120.300 0.014 0.000 2.133 87 Y HA -0.095 4.455 4.550 -0.000 0.000 0.287 87 Y C 2.262 178.171 175.900 0.016 0.000 1.134 87 Y CA 0.821 58.916 58.100 -0.007 0.000 1.133 87 Y CB -0.568 37.849 38.460 -0.071 0.000 0.987 87 Y HN -0.084 nan 8.280 nan 0.000 0.502 88 L N -0.911 120.488 121.223 0.294 0.000 2.162 88 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 88 L C 2.404 179.351 176.870 0.128 0.000 1.086 88 L CA 1.375 56.376 54.840 0.267 0.000 0.778 88 L CB -0.911 41.428 42.059 0.466 0.000 0.928 88 L HN 0.289 nan 8.230 nan 0.000 0.446 89 T N -2.133 112.636 114.554 0.358 0.000 2.699 89 T HA -0.234 4.115 4.350 -0.000 0.000 0.268 89 T C 1.848 176.585 174.700 0.062 0.000 1.036 89 T CA 1.003 63.323 62.100 0.367 0.000 1.147 89 T CB -0.280 68.809 68.868 0.368 0.000 0.862 89 T HN 0.179 nan 8.240 nan 0.000 0.446 90 K N 1.641 122.008 120.400 -0.055 0.000 2.032 90 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 90 K C 2.436 178.873 176.600 -0.272 0.000 1.048 90 K CA 1.433 57.641 56.287 -0.133 0.000 0.927 90 K CB -0.348 32.084 32.500 -0.113 0.000 0.712 90 K HN 0.488 nan 8.250 nan 0.000 0.441 91 K N 0.051 120.163 120.400 -0.480 0.000 2.103 91 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 91 K C 2.285 178.493 176.600 -0.653 0.000 1.048 91 K CA 1.566 57.492 56.287 -0.602 0.000 0.930 91 K CB -0.287 31.790 32.500 -0.704 0.000 0.716 91 K HN 0.151 nan 8.250 nan 0.000 0.444 92 Y N 1.163 121.423 120.300 -0.066 0.000 2.220 92 Y HA -0.089 4.461 4.550 0.000 0.000 0.291 92 Y C 2.120 178.010 175.900 -0.018 0.000 1.129 92 Y CA 0.493 58.557 58.100 -0.059 0.000 1.161 92 Y CB -0.910 37.525 38.460 -0.042 0.000 0.997 92 Y HN -0.077 nan 8.280 nan 0.000 0.522 93 L N 0.049 121.272 121.223 -0.000 0.000 1.971 93 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 93 L C 2.270 179.133 176.870 -0.012 0.000 1.072 93 L CA 2.259 57.107 54.840 0.012 0.000 0.758 93 L CB -0.509 41.508 42.059 -0.070 0.000 0.889 93 L HN 0.140 nan 8.230 nan 0.000 0.433 94 K N -0.121 120.251 120.400 -0.047 0.000 2.373 94 K HA -0.026 4.294 4.320 -0.000 0.000 0.200 94 K C 1.894 178.468 176.600 -0.044 0.000 1.054 94 K CA -0.021 56.234 56.287 -0.054 0.000 1.065 94 K CB 0.496 32.946 32.500 -0.083 0.000 0.886 94 K HN 0.017 nan 8.250 nan 0.000 0.546 95 K N 0.001 120.386 120.400 -0.025 0.000 2.103 95 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 95 K C 0.262 176.877 176.600 0.024 0.000 1.048 95 K CA 1.499 57.778 56.287 -0.013 0.000 0.930 95 K CB -0.105 32.393 32.500 -0.003 0.000 0.716 95 K HN 0.054 nan 8.250 nan 0.000 0.444 96 H N -0.105 118.969 119.070 0.008 0.000 2.974 96 H HA 0.356 4.912 4.556 0.000 0.000 0.366 96 H C -1.327 174.019 175.328 0.029 0.000 1.155 96 H CA -0.496 55.562 56.048 0.017 0.000 1.186 96 H CB 1.324 31.098 29.762 0.020 0.000 1.799 96 H HN 0.299 nan 8.280 nan 0.000 0.541 97 N N 1.742 120.576 118.700 0.223 0.000 4.213 97 N HA -0.186 4.554 4.740 -0.000 0.000 0.315 97 N C 0.842 176.447 175.510 0.159 0.000 2.220 97 N CA 0.798 53.998 53.050 0.251 0.000 2.779 97 N CB -0.327 38.306 38.487 0.243 0.000 0.345 97 N HN 0.417 nan 8.380 nan 0.000 0.568 98 V N -0.343 119.671 119.914 0.166 0.000 3.284 98 V HA -0.094 4.026 4.120 -0.000 0.000 0.273 98 V C 1.208 177.463 176.094 0.267 0.000 1.178 98 V CA 1.793 64.204 62.300 0.185 0.000 1.177 98 V CB -1.018 30.917 31.823 0.186 0.000 0.793 98 V HN 0.672 nan 8.190 nan 0.000 0.536 99 R N -0.871 119.761 120.500 0.220 0.000 2.893 99 R HA 0.814 5.154 4.340 -0.000 0.000 0.245 99 R C -0.866 175.409 176.300 -0.041 0.000 1.192 99 R CA -0.708 55.558 56.100 0.278 0.000 1.077 99 R CB 0.215 30.692 30.300 0.295 0.000 1.253 99 R HN 0.185 nan 8.270 nan 0.000 0.505 100 D N -0.256 120.074 120.400 -0.117 0.000 3.910 100 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 100 D C -1.240 174.784 176.300 -0.460 0.000 1.324 100 D CA 1.007 54.905 54.000 -0.170 0.000 1.141 100 D CB -0.467 40.282 40.800 -0.085 0.000 1.014 100 D HN 0.884 nan 8.370 nan 0.000 0.370 101 W N 1.423 122.770 121.300 0.078 0.000 1.093 101 W HA -0.144 4.516 4.660 -0.000 0.000 0.262 101 W C -0.319 176.227 176.519 0.045 0.000 1.072 101 W CA -0.330 57.047 57.345 0.053 0.000 0.401 101 W CB -2.147 27.340 29.460 0.045 0.000 2.099 101 W HN 0.452 nan 8.180 nan 0.000 0.967 102 L N 1.635 123.035 121.223 0.294 0.000 2.664 102 L HA 0.397 4.737 4.340 -0.000 0.000 0.233 102 L C 0.670 177.593 176.870 0.089 0.000 1.113 102 L CA 1.010 55.977 54.840 0.212 0.000 0.896 102 L CB -0.035 42.155 42.059 0.218 0.000 1.163 102 L HN 0.134 nan 8.230 nan 0.000 0.497 103 R N -1.111 119.425 120.500 0.060 0.000 2.629 103 R HA 0.516 4.856 4.340 -0.000 0.000 0.266 103 R C -1.056 175.257 176.300 0.022 0.000 1.051 103 R CA -0.607 55.493 56.100 -0.000 0.000 0.895 103 R CB 1.863 32.103 30.300 -0.100 0.000 1.246 103 R HN -0.278 nan 8.270 nan 0.000 0.459 104 V N 3.301 123.222 119.914 0.011 0.000 5.670 104 V HA -0.023 4.097 4.120 -0.000 0.000 0.363 104 V C 0.143 176.244 176.094 0.012 0.000 1.220 104 V CA -0.282 62.026 62.300 0.012 0.000 2.047 104 V CB -0.278 31.565 31.823 0.033 0.000 0.117 104 V HN 0.910 nan 8.190 nan 0.000 0.458 105 I N 2.674 123.242 120.570 -0.003 0.000 2.620 105 I HA 0.403 4.573 4.170 -0.000 0.000 0.167 105 I C 1.113 177.223 176.117 -0.012 0.000 1.432 105 I CA 1.791 63.086 61.300 -0.008 0.000 0.648 105 I CB 0.853 38.844 38.000 -0.016 0.000 1.858 105 I HN 1.221 nan 8.210 nan 0.000 1.123 106 A N 0.047 122.857 122.820 -0.017 0.000 4.293 106 A HA 0.508 4.828 4.320 -0.000 0.000 0.190 106 A C -0.553 177.018 177.584 -0.022 0.000 1.133 106 A CA 0.092 52.114 52.037 -0.025 0.000 0.953 106 A CB -1.287 17.694 19.000 -0.031 0.000 1.593 106 A HN 2.456 nan 8.150 nan 0.000 0.795 107 A N -1.088 121.717 122.820 -0.024 0.000 2.435 107 A HA 0.517 4.837 4.320 -0.000 0.000 0.686 107 A C -0.145 177.414 177.584 -0.041 0.000 0.138 107 A CA 0.705 52.726 52.037 -0.027 0.000 0.025 107 A CB -1.691 17.295 19.000 -0.023 0.000 3.974 107 A HN 3.080 nan 8.150 nan 0.000 0.548 108 N N -0.111 118.560 118.700 -0.048 0.000 6.741 108 N HA -0.100 4.640 4.740 -0.000 0.000 0.419 108 N C -0.243 175.210 175.510 -0.095 0.000 1.028 108 N CA 0.296 53.299 53.050 -0.078 0.000 1.573 108 N CB -0.460 37.969 38.487 -0.096 0.000 0.787 108 N HN 0.848 nan 8.380 nan 0.000 0.360 109 K N 0.632 120.925 120.400 -0.179 0.000 2.745 109 K HA 0.123 4.443 4.320 -0.000 0.000 0.223 109 K C -0.556 175.889 176.600 -0.259 0.000 1.057 109 K CA -0.075 56.049 56.287 -0.272 0.000 1.217 109 K CB -0.164 31.958 32.500 -0.629 0.000 0.993 109 K HN 0.250 nan 8.250 nan 0.000 0.478 110 D N 1.075 121.401 120.400 -0.123 0.000 2.400 110 D HA -0.015 4.625 4.640 -0.000 0.000 0.238 110 D C 1.045 177.361 176.300 0.026 0.000 1.157 110 D CA 0.448 54.410 54.000 -0.064 0.000 0.889 110 D CB 0.992 41.756 40.800 -0.061 0.000 1.199 110 D HN 0.102 nan 8.370 nan 0.000 0.436 111 R N 1.194 121.726 120.500 0.055 0.000 2.062 111 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 111 R C 0.830 177.080 176.300 -0.083 0.000 1.214 111 R CA 0.379 56.478 56.100 -0.001 0.000 0.951 111 R CB -0.333 29.986 30.300 0.031 0.000 0.804 111 R HN 0.540 nan 8.270 nan 0.000 0.473 112 N N 2.024 120.660 118.700 -0.107 0.000 2.408 112 N HA 0.047 4.787 4.740 -0.000 0.000 0.257 112 N C -0.741 174.719 175.510 -0.083 0.000 1.064 112 N CA -0.157 52.742 53.050 -0.251 0.000 0.952 112 N CB 1.589 39.780 38.487 -0.493 0.000 1.093 112 N HN 0.002 nan 8.380 nan 0.000 0.490 113 V N 4.116 123.950 119.914 -0.133 0.000 2.583 113 V HA 0.305 4.425 4.120 -0.000 0.000 0.287 113 V C -0.972 175.063 176.094 -0.097 0.000 1.051 113 V CA -0.423 61.789 62.300 -0.147 0.000 1.010 113 V CB -0.211 31.500 31.823 -0.187 0.000 0.988 113 V HN 0.676 nan 8.190 nan 0.000 0.478 114 Y N 3.863 124.174 120.300 0.018 0.000 2.446 114 Y HA 0.794 5.344 4.550 0.000 0.000 0.345 114 Y C -0.477 175.457 175.900 0.057 0.000 0.984 114 Y CA -1.329 56.803 58.100 0.053 0.000 1.058 114 Y CB 1.457 39.973 38.460 0.093 0.000 1.220 114 Y HN 0.473 nan 8.280 nan 0.000 0.455 115 E N 3.999 124.286 120.200 0.145 0.000 2.155 115 E HA 0.242 4.592 4.350 -0.000 0.000 0.264 115 E C -1.602 175.160 176.600 0.270 0.000 0.886 115 E CA -0.815 55.673 56.400 0.147 0.000 0.752 115 E CB 2.484 32.230 29.700 0.078 0.000 1.133 115 E HN 0.780 nan 8.360 nan 0.000 0.414 116 L N 4.145 125.564 121.223 0.327 0.000 2.261 116 L HA 0.331 4.671 4.340 -0.000 0.000 0.289 116 L C -0.573 176.438 176.870 0.235 0.000 1.059 116 L CA -0.330 54.690 54.840 0.301 0.000 0.816 116 L CB 0.327 42.567 42.059 0.303 0.000 1.191 116 L HN 0.197 nan 8.230 nan 0.000 0.431 117 R N 4.977 125.539 120.500 0.103 0.000 2.254 117 R HA 0.516 4.856 4.340 -0.000 0.000 0.318 117 R C -1.184 175.064 176.300 -0.087 0.000 1.031 117 R CA -0.114 55.917 56.100 -0.115 0.000 0.905 117 R CB 0.673 30.900 30.300 -0.122 0.000 1.050 117 R HN 0.644 nan 8.270 nan 0.000 0.456 118 Y N -0.921 119.370 120.300 -0.015 0.000 2.524 118 Y HA 0.763 5.313 4.550 -0.000 0.000 0.344 118 Y C 0.274 176.157 175.900 -0.027 0.000 1.012 118 Y CA -2.016 56.039 58.100 -0.075 0.000 1.068 118 Y CB 0.552 38.916 38.460 -0.161 0.000 1.249 118 Y HN 0.403 nan 8.280 nan 0.000 0.468 119 F N -0.007 119.992 119.950 0.082 0.000 2.450 119 F HA 0.527 5.054 4.527 -0.000 0.000 0.339 119 F C 0.442 176.322 175.800 0.134 0.000 1.146 119 F CA -0.723 57.316 58.000 0.065 0.000 1.267 119 F CB -0.803 nan 39.000 nan 0.000 1.178 119 F HN 1.085 nan 8.300 nan 0.000 0.585 120 N N -0.498 118.255 118.700 0.088 0.000 2.503 120 N HA 0.824 5.564 4.740 -0.000 0.000 0.267 120 N C -0.243 175.312 175.510 0.076 0.000 1.214 120 N CA 0.451 53.565 53.050 0.106 0.000 0.959 120 N CB 0.909 nan 38.487 nan 0.000 1.142 120 N HN 2.270 nan 8.380 nan 0.000 0.455 121 I N 0.000 120.608 120.570 0.064 0.000 2.984 121 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 121 I CA 0.000 61.320 61.300 0.034 0.000 1.566 121 I CB 0.000 nan 38.000 nan 0.000 1.214 121 I HN 0.000 nan 8.210 nan 0.000 0.494