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 1dch_1_F DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.313 175.328 -0.025 0.000 0.993 6 H CA 0.000 56.030 56.048 -0.031 0.000 1.023 6 H CB 0.000 29.734 29.762 -0.046 0.000 1.292 7 R N 0.306 120.790 120.500 -0.028 0.000 2.211 7 R HA 0.047 4.387 4.340 0.000 0.000 0.213 7 R C -1.650 174.638 176.300 -0.020 0.000 0.733 7 R CA -0.279 55.808 56.100 -0.022 0.000 0.762 7 R CB -0.958 29.331 30.300 -0.019 0.000 1.504 7 R HN 0.746 nan 8.270 nan 0.000 0.305 8 L N 2.976 124.186 121.223 -0.023 0.000 2.908 8 L HA -0.100 4.240 4.340 0.000 0.000 0.288 8 L C 0.626 177.488 176.870 -0.014 0.000 1.067 8 L CA 1.463 56.291 54.840 -0.020 0.000 1.021 8 L CB -0.054 41.993 42.059 -0.020 0.000 1.453 8 L HN 0.485 nan 8.230 nan 0.000 0.448 9 S N 3.219 118.911 115.700 -0.013 0.000 2.572 9 S HA 0.378 4.848 4.470 0.000 0.000 0.279 9 S C 1.632 176.228 174.600 -0.006 0.000 1.341 9 S CA -0.275 57.920 58.200 -0.009 0.000 1.043 9 S CB 1.234 64.429 63.200 -0.009 0.000 0.887 9 S HN 0.779 nan 8.310 nan 0.000 0.516 10 A N 3.150 125.968 122.820 -0.003 0.000 2.009 10 A HA -0.206 4.114 4.320 0.000 0.000 0.222 10 A C 1.863 179.446 177.584 -0.001 0.000 1.175 10 A CA 2.280 54.317 52.037 -0.001 0.000 0.651 10 A CB -1.073 17.927 19.000 0.001 0.000 0.815 10 A HN 1.001 nan 8.150 nan 0.000 0.459 11 E N -0.300 119.898 120.200 -0.003 0.000 2.046 11 E HA -0.120 4.230 4.350 0.000 0.000 0.190 11 E C 1.925 178.522 176.600 -0.005 0.000 0.982 11 E CA 1.189 57.587 56.400 -0.003 0.000 0.800 11 E CB -0.337 29.361 29.700 -0.003 0.000 0.756 11 E HN 0.736 nan 8.360 nan 0.000 0.449 12 E N 0.827 121.022 120.200 -0.008 0.000 2.118 12 E HA -0.166 4.184 4.350 0.000 0.000 0.195 12 E C 2.081 178.674 176.600 -0.011 0.000 0.992 12 E CA 0.932 57.325 56.400 -0.011 0.000 0.804 12 E CB 0.021 29.712 29.700 -0.016 0.000 0.741 12 E HN 0.197 nan 8.360 nan 0.000 0.458 13 R N -0.166 120.329 120.500 -0.008 0.000 2.096 13 R HA -0.128 4.212 4.340 0.000 0.000 0.235 13 R C 2.190 178.489 176.300 -0.002 0.000 1.127 13 R CA 1.499 57.596 56.100 -0.006 0.000 0.968 13 R CB -0.981 29.319 30.300 -0.001 0.000 0.861 13 R HN 0.280 nan 8.270 nan 0.000 0.440 14 D N 1.701 122.101 120.400 -0.000 0.000 2.384 14 D HA -0.136 4.504 4.640 0.000 0.000 0.222 14 D C 1.756 178.057 176.300 0.002 0.000 0.976 14 D CA 1.176 55.178 54.000 0.003 0.000 0.915 14 D CB -0.197 40.605 40.800 0.003 0.000 0.896 14 D HN 0.630 nan 8.370 nan 0.000 0.523 15 Q N -1.426 118.373 119.800 -0.002 0.000 2.431 15 Q HA 0.337 4.678 4.340 0.000 0.000 0.244 15 Q C 2.060 178.057 176.000 -0.005 0.000 0.880 15 Q CA -0.103 55.699 55.803 -0.003 0.000 0.954 15 Q CB 0.495 29.230 28.738 -0.005 0.000 1.105 15 Q HN 0.445 nan 8.270 nan 0.000 0.558 16 L N 0.432 121.649 121.223 -0.010 0.000 2.130 16 L HA 0.045 4.386 4.340 0.000 0.000 0.200 16 L C 2.253 179.113 176.870 -0.016 0.000 1.075 16 L CA 0.519 55.348 54.840 -0.018 0.000 0.768 16 L CB -0.267 41.774 42.059 -0.030 0.000 0.933 16 L HN 0.145 nan 8.230 nan 0.000 0.451 17 L N 0.338 121.555 121.223 -0.011 0.000 2.012 17 L HA -0.147 4.193 4.340 0.000 0.000 0.210 17 L C -0.114 176.766 176.870 0.017 0.000 1.073 17 L CA 1.600 56.440 54.840 -0.000 0.000 0.748 17 L CB -2.069 39.998 42.059 0.014 0.000 0.891 17 L HN 0.227 nan 8.230 nan 0.000 0.431 18 P HA -0.242 nan 4.420 nan 0.000 0.220 18 P C 0.804 178.124 177.300 0.032 0.000 1.155 18 P CA 2.275 65.391 63.100 0.026 0.000 0.880 18 P CB -0.492 31.219 31.700 0.018 0.000 0.790 19 N N -0.700 118.015 118.700 0.026 0.000 2.171 19 N HA -0.094 4.646 4.740 0.000 0.000 0.184 19 N C 1.844 177.386 175.510 0.054 0.000 1.021 19 N CA 0.163 53.233 53.050 0.034 0.000 0.854 19 N CB -0.960 37.543 38.487 0.028 0.000 0.994 19 N HN -0.061 nan 8.380 nan 0.000 0.426 20 L N 1.984 123.232 121.223 0.042 0.000 2.043 20 L HA -0.125 4.215 4.340 0.000 0.000 0.212 20 L C 2.534 179.501 176.870 0.162 0.000 1.075 20 L CA 1.396 56.275 54.840 0.064 0.000 0.752 20 L CB -0.870 41.161 42.059 -0.048 0.000 0.891 20 L HN 0.160 nan 8.230 nan 0.000 0.432 21 R N -1.188 119.384 120.500 0.121 0.000 2.094 21 R HA -0.181 4.159 4.340 0.000 0.000 0.239 21 R C 2.087 178.456 176.300 0.116 0.000 1.137 21 R CA 1.493 57.675 56.100 0.135 0.000 0.943 21 R CB -0.530 29.823 30.300 0.087 0.000 0.850 21 R HN 0.460 nan 8.270 nan 0.000 0.433 22 A N 0.268 123.138 122.820 0.084 0.000 2.194 22 A HA -0.132 4.188 4.320 0.000 0.000 0.220 22 A C 1.944 179.564 177.584 0.060 0.000 1.162 22 A CA 1.757 53.830 52.037 0.059 0.000 0.674 22 A CB -0.400 18.628 19.000 0.047 0.000 0.789 22 A HN 0.331 nan 8.150 nan 0.000 0.470 23 V N -5.477 114.497 119.914 0.100 0.000 3.621 23 V HA 0.598 4.719 4.120 0.000 0.000 0.263 23 V C 1.401 177.506 176.094 0.018 0.000 1.272 23 V CA 0.903 63.257 62.300 0.090 0.000 1.080 23 V CB -0.188 31.727 31.823 0.153 0.000 0.816 23 V HN 1.104 nan 8.190 nan 0.000 0.451 24 G N -1.449 107.364 108.800 0.020 0.000 2.613 24 G HA2 -0.153 3.808 3.960 0.000 0.000 0.199 24 G HA3 -0.153 3.808 3.960 0.000 0.000 0.199 24 G C -0.431 174.358 174.900 -0.186 0.000 0.991 24 G CA -0.459 44.557 45.100 -0.140 0.000 0.756 24 G HN 0.398 nan 8.290 nan 0.000 0.515 25 W N 1.898 123.168 121.300 -0.051 0.000 2.345 25 W HA 0.666 5.326 4.660 0.000 0.000 0.308 25 W C 0.603 177.148 176.519 0.043 0.000 1.273 25 W CA -0.125 57.215 57.345 -0.008 0.000 1.243 25 W CB 0.523 29.999 29.460 0.026 0.000 1.260 25 W HN 0.123 nan 8.180 nan 0.000 0.509 26 N N 1.196 120.097 118.700 0.334 0.000 2.453 26 N HA 0.270 5.010 4.740 0.000 0.000 0.290 26 N C -1.224 174.448 175.510 0.271 0.000 1.250 26 N CA -0.949 52.253 53.050 0.253 0.000 0.815 26 N CB 1.455 40.042 38.487 0.168 0.000 1.381 26 N HN 0.391 nan 8.380 nan 0.000 0.510 27 E N 1.283 121.590 120.200 0.178 0.000 2.174 27 E HA 0.208 4.558 4.350 0.000 0.000 0.282 27 E C -0.865 175.802 176.600 0.112 0.000 0.992 27 E CA -0.773 55.715 56.400 0.147 0.000 0.803 27 E CB 0.782 30.540 29.700 0.097 0.000 1.090 27 E HN 0.277 nan 8.360 nan 0.000 0.396 28 L N 3.752 125.040 121.223 0.108 0.000 2.559 28 L HA -0.041 4.300 4.340 0.000 0.000 0.274 28 L C 0.624 177.509 176.870 0.025 0.000 1.205 28 L CA 0.940 55.806 54.840 0.043 0.000 0.907 28 L CB 0.204 42.280 42.059 0.028 0.000 1.153 28 L HN 0.518 nan 8.230 nan 0.000 0.490 29 E N 2.763 122.966 120.200 0.005 0.000 2.026 29 E HA 0.432 4.782 4.350 0.000 0.000 0.253 29 E C 0.695 177.292 176.600 -0.005 0.000 1.056 29 E CA 0.490 56.892 56.400 0.005 0.000 0.927 29 E CB 0.400 30.102 29.700 0.004 0.000 1.172 29 E HN 0.797 nan 8.360 nan 0.000 0.445 30 G N 3.506 112.306 108.800 -0.001 0.000 3.685 30 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 30 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 30 G C 0.287 175.187 174.900 -0.000 0.000 0.987 30 G CA -0.457 44.640 45.100 -0.005 0.000 0.884 30 G HN 0.360 nan 8.290 nan 0.000 0.406 31 R N 1.150 121.653 120.500 0.005 0.000 2.740 31 R HA 0.500 4.841 4.340 0.000 0.000 0.282 31 R C -1.726 174.589 176.300 0.024 0.000 0.969 31 R CA -0.575 55.532 56.100 0.012 0.000 0.918 31 R CB 1.637 31.945 30.300 0.014 0.000 1.175 31 R HN -0.002 nan 8.270 nan 0.000 0.464 32 D N 2.477 122.890 120.400 0.022 0.000 2.441 32 D HA 0.326 4.966 4.640 0.000 0.000 0.243 32 D C -1.108 175.223 176.300 0.052 0.000 1.257 32 D CA 0.586 54.604 54.000 0.030 0.000 1.027 32 D CB 0.357 41.165 40.800 0.014 0.000 1.084 32 D HN 0.618 nan 8.370 nan 0.000 0.514 33 A N 2.848 125.715 122.820 0.078 0.000 2.529 33 A HA 0.766 5.086 4.320 0.000 0.000 0.296 33 A C -1.268 176.416 177.584 0.167 0.000 1.205 33 A CA -0.660 51.450 52.037 0.122 0.000 0.671 33 A CB 1.017 20.102 19.000 0.142 0.000 1.301 33 A HN 0.384 nan 8.150 nan 0.000 0.450 34 I N -0.179 120.540 120.570 0.247 0.000 2.619 34 I HA 0.647 4.817 4.170 0.000 0.000 0.292 34 I C -1.573 174.942 176.117 0.664 0.000 1.100 34 I CA -0.342 61.174 61.300 0.359 0.000 1.043 34 I CB 2.073 40.189 38.000 0.193 0.000 1.239 34 I HN 0.659 nan 8.210 nan 0.000 0.420 35 F N 7.124 127.389 119.950 0.525 0.000 2.599 35 F HA 0.710 5.237 4.527 0.000 0.000 0.311 35 F C -1.360 174.441 175.800 0.003 0.000 1.076 35 F CA -0.487 57.720 58.000 0.345 0.000 0.937 35 F CB 1.602 40.706 39.000 0.173 0.000 1.282 35 F HN 0.257 nan 8.300 nan 0.000 0.460 36 K N 3.629 123.177 120.400 -1.420 0.000 2.600 36 K HA 0.217 4.537 4.320 0.000 0.000 0.262 36 K C -2.097 173.563 176.600 -1.567 0.000 0.935 36 K CA -0.622 54.676 56.287 -1.649 0.000 0.866 36 K CB 2.056 32.937 32.500 -2.699 0.000 1.354 36 K HN 0.800 nan 8.250 nan 0.000 0.419 37 Q N 3.512 122.546 119.800 -1.277 0.000 2.331 37 Q HA 0.539 4.879 4.340 0.000 0.000 0.267 37 Q C -1.740 173.709 176.000 -0.917 0.000 1.006 37 Q CA -0.358 54.889 55.803 -0.927 0.000 0.818 37 Q CB 0.937 29.338 28.738 -0.562 0.000 1.276 37 Q HN 0.330 nan 8.270 nan 0.000 0.450 38 F N 1.667 121.317 119.950 -0.500 0.000 2.538 38 F HA 0.507 5.034 4.527 0.000 0.000 0.325 38 F C 0.075 175.549 175.800 -0.544 0.000 1.066 38 F CA -0.784 56.889 58.000 -0.544 0.000 0.946 38 F CB 1.938 40.562 39.000 -0.628 0.000 1.199 38 F HN 0.615 nan 8.300 nan 0.000 0.473 39 H N 2.305 120.979 119.070 -0.661 0.000 2.679 39 H HA 0.532 5.088 4.556 0.000 0.000 0.360 39 H C -1.713 173.161 175.328 -0.756 0.000 1.105 39 H CA -0.605 55.137 56.048 -0.510 0.000 1.196 39 H CB 1.602 31.195 29.762 -0.281 0.000 1.636 39 H HN 0.548 nan 8.280 nan 0.000 0.531 40 F N 1.547 121.307 119.950 -0.317 0.000 2.764 40 F HA 0.259 4.786 4.527 0.000 0.000 0.347 40 F C 1.601 177.226 175.800 -0.292 0.000 1.151 40 F CA -0.882 56.984 58.000 -0.224 0.000 1.021 40 F CB 1.101 39.978 39.000 -0.205 0.000 1.438 40 F HN 0.385 nan 8.300 nan 0.000 0.516 41 K N -0.578 119.840 120.400 0.031 0.000 2.296 41 K HA -0.000 4.320 4.320 0.000 0.000 0.200 41 K C -0.778 175.713 176.600 -0.182 0.000 1.048 41 K CA 1.294 57.549 56.287 -0.053 0.000 0.966 41 K CB -0.030 32.473 32.500 0.005 0.000 0.754 41 K HN 0.754 nan 8.250 nan 0.000 0.466 42 D N -2.900 117.338 120.400 -0.269 0.000 2.970 42 D HA -0.063 4.577 4.640 0.000 0.000 0.344 42 D C -0.016 176.038 176.300 -0.410 0.000 1.365 42 D CA -0.701 52.964 54.000 -0.558 0.000 0.910 42 D CB -0.458 40.215 40.800 -0.211 0.000 1.445 42 D HN -0.136 nan 8.370 nan 0.000 0.532 43 F N 0.421 120.085 119.950 -0.478 0.000 2.569 43 F HA 0.210 4.737 4.527 0.000 0.000 0.295 43 F C 1.706 177.463 175.800 -0.073 0.000 1.115 43 F CA 0.660 58.557 58.000 -0.171 0.000 1.450 43 F CB -0.192 38.846 39.000 0.063 0.000 1.107 43 F HN 0.327 nan 8.300 nan 0.000 0.563 44 N N 0.853 119.485 118.700 -0.114 0.000 2.149 44 N HA -0.185 4.555 4.740 0.000 0.000 0.188 44 N C 1.840 177.218 175.510 -0.221 0.000 1.019 44 N CA 1.250 54.200 53.050 -0.167 0.000 0.857 44 N CB -0.003 38.442 38.487 -0.071 0.000 0.997 44 N HN 0.376 nan 8.380 nan 0.000 0.426 45 R N -0.067 120.293 120.500 -0.233 0.000 2.127 45 R HA 0.130 4.470 4.340 0.000 0.000 0.217 45 R C 2.056 178.027 176.300 -0.549 0.000 1.074 45 R CA 0.792 56.702 56.100 -0.317 0.000 0.991 45 R CB -0.060 30.094 30.300 -0.243 0.000 0.895 45 R HN 0.127 nan 8.270 nan 0.000 0.450 46 A N 0.303 122.837 122.820 -0.477 0.000 2.016 46 A HA -0.063 4.257 4.320 0.000 0.000 0.217 46 A C 1.679 179.035 177.584 -0.379 0.000 1.162 46 A CA 0.636 52.391 52.037 -0.470 0.000 0.662 46 A CB -0.250 18.738 19.000 -0.020 0.000 0.812 46 A HN 0.219 nan 8.150 nan 0.000 0.450 47 F N 0.630 120.218 119.950 -0.603 0.000 2.219 47 F HA 0.170 4.698 4.527 0.000 0.000 0.294 47 F C 2.385 177.952 175.800 -0.388 0.000 1.086 47 F CA 0.837 58.492 58.000 -0.575 0.000 1.330 47 F CB -0.707 37.837 39.000 -0.760 0.000 1.047 47 F HN 0.240 nan 8.300 nan 0.000 0.495 48 G N 0.455 109.115 108.800 -0.233 0.000 2.599 48 G HA2 -0.420 3.540 3.960 0.000 0.000 0.219 48 G HA3 -0.420 3.540 3.960 0.000 0.000 0.219 48 G C 1.702 176.470 174.900 -0.220 0.000 1.193 48 G CA 1.326 46.311 45.100 -0.191 0.000 0.778 48 G HN 0.439 nan 8.290 nan 0.000 0.589 49 F N 1.046 120.718 119.950 -0.463 0.000 2.171 49 F HA 0.023 4.550 4.527 0.000 0.000 0.300 49 F C 2.713 178.350 175.800 -0.271 0.000 1.090 49 F CA 1.770 59.523 58.000 -0.412 0.000 1.293 49 F CB -0.212 38.369 39.000 -0.698 0.000 1.013 49 F HN 0.128 nan 8.300 nan 0.000 0.486 50 M N 0.016 119.202 119.600 -0.690 0.000 2.059 50 M HA -0.214 4.266 4.480 0.000 0.000 0.259 50 M C 2.075 178.099 176.300 -0.460 0.000 1.072 50 M CA 2.438 57.281 55.300 -0.762 0.000 1.117 50 M CB -0.926 30.995 32.600 -1.133 0.000 1.320 50 M HN 0.134 nan 8.290 nan 0.000 0.408 51 T N 0.177 114.401 114.554 -0.550 0.000 2.505 51 T HA -0.230 4.120 4.350 0.000 0.000 0.259 51 T C 1.806 176.427 174.700 -0.131 0.000 1.158 51 T CA 1.429 63.364 62.100 -0.276 0.000 1.190 51 T CB -0.490 68.278 68.868 -0.166 0.000 0.864 51 T HN 0.261 nan 8.240 nan 0.000 0.413 52 R N 0.214 120.655 120.500 -0.098 0.000 2.261 52 R HA -0.189 4.151 4.340 0.000 0.000 0.252 52 R C 2.402 178.764 176.300 0.103 0.000 1.116 52 R CA 1.688 57.798 56.100 0.015 0.000 0.942 52 R CB -1.540 28.767 30.300 0.012 0.000 0.932 52 R HN 0.375 nan 8.270 nan 0.000 0.441 53 V N 0.528 120.450 119.914 0.013 0.000 2.453 53 V HA -0.178 3.942 4.120 0.000 0.000 0.247 53 V C 2.517 178.547 176.094 -0.107 0.000 1.048 53 V CA 1.598 63.908 62.300 0.016 0.000 1.049 53 V CB -0.728 31.030 31.823 -0.108 0.000 0.672 53 V HN 0.459 nan 8.190 nan 0.000 0.457 54 A N -0.039 122.759 122.820 -0.036 0.000 1.908 54 A HA -0.174 4.146 4.320 0.000 0.000 0.218 54 A C 2.196 179.731 177.584 -0.083 0.000 1.181 54 A CA 1.768 53.791 52.037 -0.023 0.000 0.627 54 A CB -0.533 18.497 19.000 0.049 0.000 0.818 54 A HN 0.492 nan 8.150 nan 0.000 0.445 55 L N -1.277 119.901 121.223 -0.076 0.000 2.079 55 L HA -0.239 4.101 4.340 0.000 0.000 0.210 55 L C 2.887 179.655 176.870 -0.171 0.000 1.081 55 L CA 1.767 56.557 54.840 -0.083 0.000 0.752 55 L CB -0.496 41.540 42.059 -0.039 0.000 0.896 55 L HN 0.428 nan 8.230 nan 0.000 0.433 56 Q N -0.026 119.605 119.800 -0.283 0.000 2.083 56 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 56 Q C 2.228 177.971 176.000 -0.427 0.000 0.969 56 Q CA 1.817 57.307 55.803 -0.522 0.000 0.838 56 Q CB -0.259 27.755 28.738 -1.207 0.000 0.900 56 Q HN 0.425 nan 8.270 nan 0.000 0.436 57 A N 0.303 122.895 122.820 -0.379 0.000 1.859 57 A HA -0.262 4.058 4.320 0.000 0.000 0.217 57 A C 2.075 179.366 177.584 -0.490 0.000 1.198 57 A CA 1.988 53.757 52.037 -0.446 0.000 0.629 57 A CB -0.892 17.846 19.000 -0.437 0.000 0.830 57 A HN 0.419 nan 8.150 nan 0.000 0.446 58 E N -0.022 119.988 120.200 -0.317 0.000 2.070 58 E HA -0.233 4.117 4.350 0.000 0.000 0.197 58 E C 1.979 178.473 176.600 -0.176 0.000 1.004 58 E CA 1.968 58.252 56.400 -0.194 0.000 0.805 58 E CB -0.244 29.418 29.700 -0.064 0.000 0.744 58 E HN 0.636 nan 8.360 nan 0.000 0.451 59 K N 0.161 120.451 120.400 -0.183 0.000 1.991 59 K HA -0.126 4.194 4.320 0.000 0.000 0.212 59 K C 2.093 178.601 176.600 -0.154 0.000 1.049 59 K CA 1.794 57.989 56.287 -0.153 0.000 0.932 59 K CB -0.527 31.878 32.500 -0.158 0.000 0.717 59 K HN 0.181 nan 8.250 nan 0.000 0.441 60 L N 0.449 121.551 121.223 -0.202 0.000 2.191 60 L HA -0.136 4.204 4.340 0.000 0.000 0.212 60 L C 0.537 177.326 176.870 -0.135 0.000 1.103 60 L CA 1.313 56.055 54.840 -0.164 0.000 0.769 60 L CB -0.861 41.095 42.059 -0.171 0.000 0.908 60 L HN 0.575 nan 8.230 nan 0.000 0.438 61 D N 0.037 120.318 120.400 -0.198 0.000 2.689 61 D HA -0.277 4.363 4.640 0.000 0.000 0.237 61 D C -0.156 176.064 176.300 -0.134 0.000 1.148 61 D CA 0.773 54.659 54.000 -0.190 0.000 0.656 61 D CB -1.164 39.604 40.800 -0.053 0.000 1.050 61 D HN 0.525 nan 8.370 nan 0.000 0.426 62 H N -0.001 118.846 119.070 -0.371 0.000 3.013 62 H HA 0.497 5.054 4.556 0.000 0.000 0.326 62 H C -1.012 174.090 175.328 -0.377 0.000 0.973 62 H CA -0.567 55.329 56.048 -0.254 0.000 1.369 62 H CB 0.595 30.251 29.762 -0.176 0.000 1.598 62 H HN 0.204 nan 8.280 nan 0.000 0.518 63 H N 4.541 123.321 119.070 -0.483 0.000 2.499 63 H HA 0.404 4.961 4.556 0.000 0.000 0.340 63 H C -2.043 172.971 175.328 -0.524 0.000 1.148 63 H CA -1.666 54.123 56.048 -0.431 0.000 1.215 63 H CB 1.336 30.927 29.762 -0.284 0.000 1.529 63 H HN 0.542 nan 8.280 nan 0.000 0.510 64 P HA 0.200 nan 4.420 nan 0.000 0.285 64 P C -0.898 176.174 177.300 -0.380 0.000 1.269 64 P CA -0.775 62.035 63.100 -0.482 0.000 0.844 64 P CB 1.342 32.530 31.700 -0.853 0.000 1.094 65 E N 1.234 121.380 120.200 -0.090 0.000 2.174 65 E HA 0.416 4.766 4.350 0.000 0.000 0.282 65 E C -0.924 175.898 176.600 0.370 0.000 0.992 65 E CA -0.361 56.118 56.400 0.132 0.000 0.803 65 E CB 0.708 30.517 29.700 0.182 0.000 1.090 65 E HN 0.402 nan 8.360 nan 0.000 0.396 66 W N 3.445 124.881 121.300 0.227 0.000 3.296 66 W HA 0.534 5.194 4.660 0.000 0.000 0.314 66 W C -2.222 174.497 176.519 0.333 0.000 1.238 66 W CA -1.944 55.577 57.345 0.294 0.000 1.193 66 W CB -0.341 29.268 29.460 0.249 0.000 1.383 66 W HN 0.380 nan 8.180 nan 0.000 0.545 67 F N 3.978 124.155 119.950 0.378 0.000 2.547 67 F HA 0.601 5.128 4.527 0.000 0.000 0.316 67 F C -0.970 174.969 175.800 0.231 0.000 1.121 67 F CA -0.749 57.385 58.000 0.222 0.000 0.911 67 F CB 1.574 40.683 39.000 0.182 0.000 1.179 67 F HN 0.561 nan 8.300 nan 0.000 0.443 68 N N 4.841 123.106 118.700 -0.724 0.000 2.240 68 N HA 0.626 5.366 4.740 0.000 0.000 0.302 68 N C -1.352 173.787 175.510 -0.619 0.000 1.106 68 N CA -0.555 52.237 53.050 -0.431 0.000 0.778 68 N CB 2.553 40.923 38.487 -0.195 0.000 1.431 68 N HN 0.538 nan 8.380 nan 0.000 0.479 69 V N 1.787 121.579 119.914 -0.203 0.000 4.566 69 V HA 0.122 4.242 4.120 0.000 0.000 0.178 69 V C 0.809 176.938 176.094 0.059 0.000 1.015 69 V CA 0.131 62.389 62.300 -0.070 0.000 1.443 69 V CB -1.035 30.850 31.823 0.103 0.000 2.066 69 V HN 0.784 nan 8.190 nan 0.000 0.437 70 Y N 2.573 122.874 120.300 0.001 0.000 2.382 70 Y HA 0.249 4.799 4.550 0.000 0.000 0.263 70 Y C 1.412 177.437 175.900 0.210 0.000 1.103 70 Y CA 1.258 59.358 58.100 0.001 0.000 1.223 70 Y CB -0.284 38.166 38.460 -0.016 0.000 1.124 70 Y HN 0.484 nan 8.280 nan 0.000 0.501 71 N N 1.154 119.841 118.700 -0.022 0.000 2.453 71 N HA 0.169 4.909 4.740 0.000 0.000 0.270 71 N C -1.413 174.072 175.510 -0.040 0.000 1.195 71 N CA -0.106 52.845 53.050 -0.166 0.000 0.902 71 N CB 0.095 38.264 38.487 -0.530 0.000 1.186 71 N HN 0.337 nan 8.380 nan 0.000 0.510 72 K N 0.231 120.717 120.400 0.144 0.000 2.565 72 K HA 0.401 4.721 4.320 0.000 0.000 0.249 72 K C -1.166 175.601 176.600 0.278 0.000 0.958 72 K CA -0.669 55.724 56.287 0.176 0.000 0.806 72 K CB 2.773 35.440 32.500 0.278 0.000 1.194 72 K HN -0.118 nan 8.250 nan 0.000 0.434 73 V N 1.975 122.084 119.914 0.326 0.000 2.732 73 V HA 0.466 4.587 4.120 0.000 0.000 0.310 73 V C -0.758 175.570 176.094 0.390 0.000 1.053 73 V CA -0.925 61.637 62.300 0.436 0.000 0.957 73 V CB 1.457 33.661 31.823 0.636 0.000 1.018 73 V HN 0.715 nan 8.190 nan 0.000 0.452 74 H N 2.562 121.905 119.070 0.456 0.000 2.782 74 H HA 0.647 5.203 4.556 0.000 0.000 0.347 74 H C -0.898 174.640 175.328 0.350 0.000 1.038 74 H CA -0.387 55.830 56.048 0.281 0.000 1.255 74 H CB 1.554 31.569 29.762 0.422 0.000 1.623 74 H HN 0.516 nan 8.280 nan 0.000 0.525 75 I N 2.740 123.440 120.570 0.216 0.000 2.406 75 I HA 0.365 4.535 4.170 0.000 0.000 0.290 75 I C -0.346 176.036 176.117 0.442 0.000 0.999 75 I CA -0.513 61.041 61.300 0.424 0.000 1.124 75 I CB 1.986 40.365 38.000 0.632 0.000 1.289 75 I HN 0.469 nan 8.210 nan 0.000 0.441 76 T N 7.152 122.041 114.554 0.558 0.000 2.809 76 T HA 0.668 5.018 4.350 0.000 0.000 0.284 76 T C -0.227 174.693 174.700 0.367 0.000 0.992 76 T CA -0.358 62.077 62.100 0.559 0.000 0.957 76 T CB 1.495 70.628 68.868 0.441 0.000 0.942 76 T HN 0.276 nan 8.240 nan 0.000 0.439 77 L N 1.889 123.308 121.223 0.327 0.000 2.286 77 L HA 0.942 5.282 4.340 0.000 0.000 0.265 77 L C 0.145 177.110 176.870 0.159 0.000 1.012 77 L CA -0.707 54.245 54.840 0.186 0.000 0.818 77 L CB 2.012 44.149 42.059 0.130 0.000 1.337 77 L HN 0.713 nan 8.230 nan 0.000 0.438 78 S N -1.015 114.771 115.700 0.144 0.000 2.816 78 S HA 0.175 4.646 4.470 0.000 0.000 0.282 78 S C -1.318 173.381 174.600 0.164 0.000 0.867 78 S CA -0.763 57.514 58.200 0.128 0.000 0.886 78 S CB 0.588 63.843 63.200 0.092 0.000 1.115 78 S HN 0.597 nan 8.310 nan 0.000 0.485 79 T N 3.711 118.368 114.554 0.172 0.000 2.837 79 T HA 0.367 4.718 4.350 0.000 0.000 0.285 79 T C 0.965 175.721 174.700 0.093 0.000 0.984 79 T CA -0.143 62.091 62.100 0.223 0.000 1.049 79 T CB 1.246 70.202 68.868 0.146 0.000 0.947 79 T HN 0.736 nan 8.240 nan 0.000 0.472 80 H N 2.884 122.009 119.070 0.092 0.000 2.256 80 H HA -0.087 4.469 4.556 0.000 0.000 0.301 80 H C 2.061 177.416 175.328 0.045 0.000 1.062 80 H CA 2.232 58.312 56.048 0.055 0.000 1.283 80 H CB 0.116 29.903 29.762 0.041 0.000 1.379 80 H HN 0.792 nan 8.280 nan 0.000 0.493 81 E N 0.098 120.436 120.200 0.230 0.000 2.492 81 E HA -0.166 4.185 4.350 0.000 0.000 0.204 81 E C 1.011 177.641 176.600 0.050 0.000 1.073 81 E CA 1.132 57.647 56.400 0.191 0.000 0.887 81 E CB -0.603 29.199 29.700 0.169 0.000 0.813 81 E HN 0.557 nan 8.360 nan 0.000 0.562 82 C N -2.566 116.725 119.300 -0.016 0.000 3.798 82 C HA 0.793 5.253 4.460 0.000 0.000 0.285 82 C C 0.867 175.821 174.990 -0.061 0.000 1.968 82 C CA -0.379 58.622 59.018 -0.029 0.000 1.685 82 C CB -0.407 27.325 27.740 -0.014 0.000 3.276 82 C HN 0.561 nan 8.230 nan 0.000 0.525 83 A N 0.286 123.032 122.820 -0.124 0.000 2.251 83 A HA 0.363 4.683 4.320 0.000 0.000 0.283 83 A C 1.125 178.669 177.584 -0.067 0.000 1.415 83 A CA 1.750 53.701 52.037 -0.145 0.000 0.742 83 A CB -1.535 17.374 19.000 -0.151 0.000 1.151 83 A HN 3.087 nan 8.150 nan 0.000 0.354 84 G N -1.503 107.275 108.800 -0.037 0.000 2.369 84 G HA2 0.472 4.432 3.960 0.000 0.000 0.295 84 G HA3 0.472 4.432 3.960 0.000 0.000 0.295 84 G C -0.471 174.434 174.900 0.008 0.000 1.298 84 G CA -0.583 44.513 45.100 -0.007 0.000 0.940 84 G HN 1.268 nan 8.290 nan 0.000 0.536 85 L N 0.900 122.130 121.223 0.012 0.000 2.516 85 L HA 0.444 4.784 4.340 0.000 0.000 0.288 85 L C 1.268 178.127 176.870 -0.020 0.000 1.246 85 L CA 1.478 56.320 54.840 0.003 0.000 0.844 85 L CB 0.907 42.966 42.059 -0.000 0.000 1.106 85 L HN 1.334 nan 8.230 nan 0.000 0.509 86 S N -0.118 115.555 115.700 -0.045 0.000 2.671 86 S HA 0.122 4.592 4.470 0.000 0.000 0.270 86 S C 0.454 174.990 174.600 -0.108 0.000 1.166 86 S CA -0.277 57.882 58.200 -0.068 0.000 0.868 86 S CB 0.783 63.942 63.200 -0.069 0.000 1.190 86 S HN 0.709 nan 8.310 nan 0.000 0.494 87 E N 1.230 121.361 120.200 -0.116 0.000 2.055 87 E HA -0.298 4.052 4.350 0.000 0.000 0.209 87 E C 1.883 178.367 176.600 -0.193 0.000 1.036 87 E CA 2.043 58.364 56.400 -0.130 0.000 0.849 87 E CB -0.403 29.227 29.700 -0.117 0.000 0.767 87 E HN 0.605 nan 8.360 nan 0.000 0.461 88 R N 0.731 121.043 120.500 -0.313 0.000 2.154 88 R HA -0.185 4.155 4.340 0.000 0.000 0.248 88 R C 1.886 177.973 176.300 -0.355 0.000 1.155 88 R CA 1.692 57.499 56.100 -0.488 0.000 0.979 88 R CB -0.606 29.015 30.300 -1.131 0.000 0.869 88 R HN 0.469 nan 8.270 nan 0.000 0.452 89 D N 1.212 121.471 120.400 -0.235 0.000 2.085 89 D HA -0.101 4.539 4.640 0.000 0.000 0.199 89 D C 1.966 178.183 176.300 -0.138 0.000 0.981 89 D CA 1.004 54.964 54.000 -0.067 0.000 0.834 89 D CB -0.219 40.574 40.800 -0.011 0.000 0.992 89 D HN 0.143 nan 8.370 nan 0.000 0.457 90 I N 1.426 121.910 120.570 -0.142 0.000 2.800 90 I HA -0.166 4.004 4.170 0.000 0.000 0.266 90 I C 1.782 177.831 176.117 -0.114 0.000 1.249 90 I CA 0.825 62.039 61.300 -0.144 0.000 1.458 90 I CB -0.236 37.703 38.000 -0.102 0.000 1.093 90 I HN -0.002 nan 8.210 nan 0.000 0.466 91 N N -0.426 118.212 118.700 -0.103 0.000 2.205 91 N HA 0.090 4.830 4.740 0.000 0.000 0.201 91 N C 1.235 176.736 175.510 -0.014 0.000 1.128 91 N CA 0.194 53.207 53.050 -0.061 0.000 0.867 91 N CB 0.807 39.240 38.487 -0.091 0.000 0.996 91 N HN 0.253 nan 8.380 nan 0.000 0.503 92 L N -0.454 120.761 121.223 -0.013 0.000 3.086 92 L HA 0.481 4.821 4.340 0.000 0.000 0.274 92 L C 1.534 178.460 176.870 0.094 0.000 1.184 92 L CA 0.286 55.163 54.840 0.062 0.000 1.002 92 L CB 0.265 42.354 42.059 0.050 0.000 1.383 92 L HN -0.088 nan 8.230 nan 0.000 0.582 93 A N -0.611 122.176 122.820 -0.056 0.000 1.898 93 A HA -0.003 4.317 4.320 0.000 0.000 0.214 93 A C 2.126 179.729 177.584 0.033 0.000 1.183 93 A CA 1.483 53.394 52.037 -0.209 0.000 0.622 93 A CB -0.513 18.113 19.000 -0.623 0.000 0.824 93 A HN 0.477 nan 8.150 nan 0.000 0.444 94 S N -0.948 114.775 115.700 0.037 0.000 2.436 94 S HA -0.020 4.450 4.470 0.000 0.000 0.228 94 S C 1.623 176.298 174.600 0.124 0.000 1.014 94 S CA 0.934 59.182 58.200 0.080 0.000 0.950 94 S CB -0.504 62.721 63.200 0.042 0.000 0.784 94 S HN 0.519 nan 8.310 nan 0.000 0.504 95 F N 2.425 122.405 119.950 0.051 0.000 2.128 95 F HA 0.144 4.672 4.527 0.000 0.000 0.295 95 F C 1.779 177.658 175.800 0.131 0.000 1.100 95 F CA 1.038 59.076 58.000 0.063 0.000 1.260 95 F CB -0.232 38.780 39.000 0.021 0.000 1.009 95 F HN 0.059 nan 8.300 nan 0.000 0.476 96 I N -0.140 120.663 120.570 0.388 0.000 2.546 96 I HA -0.157 4.013 4.170 0.000 0.000 0.255 96 I C 2.109 178.434 176.117 0.348 0.000 1.163 96 I CA 0.845 62.408 61.300 0.439 0.000 1.457 96 I CB -0.428 37.926 38.000 0.591 0.000 1.092 96 I HN 0.090 nan 8.210 nan 0.000 0.434 97 E N 1.105 121.505 120.200 0.333 0.000 2.110 97 E HA -0.250 4.100 4.350 0.000 0.000 0.193 97 E C 2.120 178.802 176.600 0.138 0.000 0.988 97 E CA 1.536 58.130 56.400 0.322 0.000 0.804 97 E CB -0.022 29.858 29.700 0.299 0.000 0.745 97 E HN 0.447 nan 8.360 nan 0.000 0.458 98 Q N -0.963 118.851 119.800 0.024 0.000 2.123 98 Q HA -0.014 4.326 4.340 0.000 0.000 0.196 98 Q C 2.126 178.073 176.000 -0.088 0.000 0.958 98 Q CA 0.994 56.761 55.803 -0.060 0.000 0.841 98 Q CB 0.267 28.906 28.738 -0.166 0.000 0.915 98 Q HN 0.176 nan 8.270 nan 0.000 0.455 99 V N 0.942 120.784 119.914 -0.120 0.000 2.332 99 V HA -0.319 3.801 4.120 0.000 0.000 0.248 99 V C 2.251 178.347 176.094 0.003 0.000 1.055 99 V CA 1.938 64.214 62.300 -0.040 0.000 1.038 99 V CB -1.003 30.870 31.823 0.083 0.000 0.651 99 V HN 0.434 nan 8.190 nan 0.000 0.450 100 A N 0.544 123.318 122.820 -0.076 0.000 1.902 100 A HA -0.150 4.170 4.320 0.000 0.000 0.217 100 A C 2.389 179.960 177.584 -0.022 0.000 1.181 100 A CA 2.173 54.104 52.037 -0.177 0.000 0.623 100 A CB -0.773 17.931 19.000 -0.492 0.000 0.818 100 A HN 0.537 nan 8.150 nan 0.000 0.443 101 V N -0.751 119.159 119.914 -0.007 0.000 2.332 101 V HA -0.261 3.859 4.120 0.000 0.000 0.248 101 V C 2.602 178.697 176.094 0.001 0.000 1.055 101 V CA 2.517 64.820 62.300 0.004 0.000 1.038 101 V CB -1.761 30.066 31.823 0.007 0.000 0.651 101 V HN 0.689 nan 8.190 nan 0.000 0.450 102 S N -0.534 115.158 115.700 -0.013 0.000 2.419 102 S HA -0.198 4.272 4.470 0.000 0.000 0.235 102 S C 1.580 176.172 174.600 -0.013 0.000 1.019 102 S CA 1.883 60.072 58.200 -0.018 0.000 0.982 102 S CB -0.352 62.828 63.200 -0.035 0.000 0.789 102 S HN 0.474 nan 8.310 nan 0.000 0.490 103 M N 1.479 121.076 119.600 -0.005 0.000 2.004 103 M HA 0.325 4.805 4.480 0.000 0.000 0.191 103 M C 1.508 177.837 176.300 0.047 0.000 1.430 103 M CA 0.861 56.156 55.300 -0.009 0.000 1.214 103 M CB -1.080 31.474 32.600 -0.077 0.000 0.848 103 M HN 0.155 nan 8.290 nan 0.000 0.548 104 T N 0.000 114.646 114.554 0.153 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.172 62.100 0.120 0.000 1.349 104 T CB 0.000 68.968 68.868 0.167 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658