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 3lel_1_F DATA FIRST_RESID 17 DATA SEQUENCE RHRKVLRDNI QGITKPAIRR LARRGGVKRI SGLIYEETRG VLKVFLENVI DATA SEQUENCE RDAVTYTEHA KRKTVTAMDV VYALKRQGRT LYGFGG 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.303 176.300 0.005 0.000 0.893 17 R CA 0.000 56.141 56.100 0.069 0.000 0.921 17 R CB 0.000 30.319 30.300 0.032 0.000 0.687 18 H N 2.090 121.163 119.070 0.004 0.000 2.320 18 H HA 0.334 4.889 4.556 -0.002 0.000 0.318 18 H C -0.239 175.092 175.328 0.004 0.000 1.098 18 H CA 0.270 56.320 56.048 0.004 0.000 1.569 18 H CB 0.369 30.133 29.762 0.004 0.000 1.506 18 H HN 0.414 nan 8.280 nan 0.000 0.632 19 R N 2.053 122.640 120.500 0.145 0.000 2.974 19 R HA -0.136 4.203 4.340 -0.002 0.000 0.258 19 R C -0.145 176.197 176.300 0.069 0.000 0.892 19 R CA 0.115 56.262 56.100 0.077 0.000 0.664 19 R CB -0.696 29.632 30.300 0.047 0.000 1.478 19 R HN 0.267 nan 8.270 nan 0.000 0.498 20 K N 0.730 121.178 120.400 0.079 0.000 2.336 20 K HA 0.064 4.383 4.320 -0.002 0.000 0.262 20 K C -0.035 176.590 176.600 0.040 0.000 0.992 20 K CA -0.021 56.307 56.287 0.067 0.000 0.927 20 K CB 0.659 33.195 32.500 0.060 0.000 0.956 20 K HN 0.150 nan 8.250 nan 0.000 0.495 21 V N 5.790 125.724 119.914 0.034 0.000 2.390 21 V HA 0.019 4.137 4.120 -0.002 0.000 0.260 21 V C 0.098 176.204 176.094 0.020 0.000 1.043 21 V CA 0.033 62.347 62.300 0.023 0.000 1.047 21 V CB -0.459 31.376 31.823 0.019 0.000 1.066 21 V HN 0.479 nan 8.190 nan 0.000 0.481 22 L N 7.631 128.865 121.223 0.018 0.000 2.283 22 L HA 0.590 4.928 4.340 -0.002 0.000 0.287 22 L C 0.457 177.335 176.870 0.014 0.000 1.073 22 L CA -0.109 54.740 54.840 0.015 0.000 0.822 22 L CB 0.191 42.259 42.059 0.015 0.000 1.186 22 L HN 0.732 nan 8.230 nan 0.000 0.436 23 R N 0.707 121.214 120.500 0.012 0.000 2.574 23 R HA 0.505 4.844 4.340 -0.002 0.000 0.288 23 R C -0.808 175.498 176.300 0.011 0.000 1.004 23 R CA -1.040 55.067 56.100 0.011 0.000 0.895 23 R CB 1.215 31.521 30.300 0.011 0.000 1.191 23 R HN 0.402 nan 8.270 nan 0.000 0.444 24 D N 1.279 121.685 120.400 0.011 0.000 2.697 24 D HA -0.167 4.471 4.640 -0.002 0.000 0.235 24 D C -0.001 176.305 176.300 0.010 0.000 1.167 24 D CA 0.721 54.728 54.000 0.011 0.000 0.656 24 D CB -0.383 40.423 40.800 0.010 0.000 1.025 24 D HN 0.695 nan 8.370 nan 0.000 0.419 25 N N -0.037 118.670 118.700 0.011 0.000 2.512 25 N HA -0.085 4.654 4.740 -0.002 0.000 0.183 25 N C 1.824 177.341 175.510 0.011 0.000 1.073 25 N CA 0.265 53.321 53.050 0.010 0.000 0.911 25 N CB 0.035 38.529 38.487 0.010 0.000 0.964 25 N HN 0.508 nan 8.380 nan 0.000 0.447 26 I N 1.683 122.261 120.570 0.014 0.000 2.502 26 I HA -0.239 3.930 4.170 -0.002 0.000 0.258 26 I C 1.762 177.888 176.117 0.014 0.000 1.172 26 I CA 1.423 62.733 61.300 0.017 0.000 1.430 26 I CB 0.009 38.022 38.000 0.020 0.000 1.086 26 I HN -0.003 nan 8.210 nan 0.000 0.440 27 Q N 0.148 119.954 119.800 0.010 0.000 2.435 27 Q HA 0.112 4.451 4.340 -0.002 0.000 0.207 27 Q C 2.155 178.154 176.000 -0.002 0.000 0.956 27 Q CA 0.999 56.805 55.803 0.005 0.000 0.917 27 Q CB -0.495 28.245 28.738 0.004 0.000 0.997 27 Q HN 0.635 nan 8.270 nan 0.000 0.497 28 G N 0.554 109.354 108.800 -0.000 0.000 2.509 28 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.218 28 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.218 28 G C 0.769 175.665 174.900 -0.006 0.000 1.124 28 G CA -0.050 45.048 45.100 -0.004 0.000 0.776 28 G HN 0.184 nan 8.290 nan 0.000 0.547 29 I N 3.306 123.875 120.570 -0.001 0.000 2.278 29 I HA 0.121 4.290 4.170 -0.002 0.000 0.296 29 I C 1.010 177.121 176.117 -0.010 0.000 1.121 29 I CA -0.327 60.972 61.300 -0.001 0.000 1.267 29 I CB -0.786 37.220 38.000 0.009 0.000 1.447 29 I HN -0.008 nan 8.210 nan 0.000 0.509 30 T N 1.953 116.490 114.554 -0.028 0.000 2.899 30 T HA 0.139 4.488 4.350 -0.002 0.000 0.295 30 T C 1.270 175.906 174.700 -0.107 0.000 1.033 30 T CA -0.554 61.508 62.100 -0.062 0.000 1.084 30 T CB 1.827 70.657 68.868 -0.064 0.000 0.979 30 T HN 0.671 nan 8.240 nan 0.000 0.532 31 K N 1.773 122.041 120.400 -0.220 0.000 2.089 31 K HA -0.117 4.202 4.320 -0.002 0.000 0.210 31 K C -0.892 175.484 176.600 -0.373 0.000 1.048 31 K CA 1.693 57.668 56.287 -0.521 0.000 0.926 31 K CB -1.315 30.739 32.500 -0.744 0.000 0.714 31 K HN 0.469 nan 8.250 nan 0.000 0.448 32 P HA -0.127 nan 4.420 nan 0.000 0.216 32 P C 0.919 178.187 177.300 -0.052 0.000 1.150 32 P CA 1.879 64.913 63.100 -0.110 0.000 0.837 32 P CB -0.053 31.598 31.700 -0.082 0.000 0.786 33 A N -0.589 122.205 122.820 -0.045 0.000 1.872 33 A HA -0.140 4.179 4.320 -0.002 0.000 0.214 33 A C 2.183 179.776 177.584 0.015 0.000 1.187 33 A CA 1.299 53.328 52.037 -0.013 0.000 0.614 33 A CB -1.600 17.391 19.000 -0.014 0.000 0.826 33 A HN 0.092 nan 8.150 nan 0.000 0.442 34 I N -0.903 119.691 120.570 0.040 0.000 2.335 34 I HA -0.274 3.895 4.170 -0.002 0.000 0.251 34 I C 2.744 178.945 176.117 0.139 0.000 1.129 34 I CA 1.254 62.620 61.300 0.111 0.000 1.402 34 I CB -0.306 37.834 38.000 0.234 0.000 1.069 34 I HN 0.324 nan 8.210 nan 0.000 0.424 35 R N 0.887 121.470 120.500 0.138 0.000 2.070 35 R HA -0.126 4.213 4.340 -0.002 0.000 0.233 35 R C 2.509 178.847 176.300 0.063 0.000 1.137 35 R CA 1.461 57.641 56.100 0.133 0.000 0.945 35 R CB -0.166 30.191 30.300 0.095 0.000 0.845 35 R HN 0.306 nan 8.270 nan 0.000 0.430 36 R N 0.343 120.864 120.500 0.035 0.000 2.117 36 R HA -0.173 4.166 4.340 -0.002 0.000 0.243 36 R C 2.398 178.706 176.300 0.015 0.000 1.143 36 R CA 1.398 57.509 56.100 0.018 0.000 0.968 36 R CB -0.467 29.838 30.300 0.008 0.000 0.863 36 R HN 0.245 nan 8.270 nan 0.000 0.444 37 L N 0.092 121.325 121.223 0.016 0.000 1.994 37 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 37 L C 2.731 179.604 176.870 0.004 0.000 1.071 37 L CA 1.404 56.246 54.840 0.004 0.000 0.745 37 L CB -0.579 41.480 42.059 -0.001 0.000 0.892 37 L HN 0.218 nan 8.230 nan 0.000 0.431 38 A N -0.465 122.365 122.820 0.017 0.000 1.978 38 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 38 A C 2.377 179.965 177.584 0.007 0.000 1.170 38 A CA 1.326 53.368 52.037 0.008 0.000 0.636 38 A CB -0.407 18.602 19.000 0.015 0.000 0.810 38 A HN 0.254 nan 8.150 nan 0.000 0.448 39 R N -0.591 119.918 120.500 0.014 0.000 2.066 39 R HA -0.105 4.234 4.340 -0.002 0.000 0.232 39 R C 2.371 178.673 176.300 0.003 0.000 1.131 39 R CA 1.636 57.742 56.100 0.010 0.000 0.955 39 R CB -0.702 29.606 30.300 0.014 0.000 0.851 39 R HN 0.691 nan 8.270 nan 0.000 0.432 40 R N 0.336 120.837 120.500 0.001 0.000 2.096 40 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 40 R C 2.100 178.396 176.300 -0.006 0.000 1.127 40 R CA 1.644 57.743 56.100 -0.003 0.000 0.968 40 R CB -0.541 29.757 30.300 -0.004 0.000 0.861 40 R HN 0.297 nan 8.270 nan 0.000 0.440 41 G N -0.740 108.055 108.800 -0.008 0.000 2.535 41 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.218 41 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.218 41 G C 0.824 175.719 174.900 -0.009 0.000 1.122 41 G CA 0.592 45.685 45.100 -0.011 0.000 0.769 41 G HN 0.618 nan 8.290 nan 0.000 0.549 42 G N -1.551 107.245 108.800 -0.005 0.000 2.203 42 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.231 42 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.231 42 G C -0.150 174.747 174.900 -0.005 0.000 1.058 42 G CA -0.067 45.030 45.100 -0.005 0.000 0.781 42 G HN 0.738 nan 8.290 nan 0.000 0.496 43 V N 0.514 120.425 119.914 -0.004 0.000 2.347 43 V HA 0.399 4.517 4.120 -0.002 0.000 0.280 43 V C 1.473 177.567 176.094 -0.001 0.000 1.021 43 V CA 0.225 62.521 62.300 -0.007 0.000 0.847 43 V CB 1.556 33.371 31.823 -0.012 0.000 0.990 43 V HN 0.428 nan 8.190 nan 0.000 0.444 44 K N 4.004 124.403 120.400 -0.002 0.000 2.044 44 K HA 0.143 4.462 4.320 -0.002 0.000 0.204 44 K C 0.940 177.544 176.600 0.006 0.000 1.049 44 K CA 0.911 57.200 56.287 0.003 0.000 0.945 44 K CB 0.290 32.791 32.500 0.001 0.000 0.724 44 K HN 0.485 nan 8.250 nan 0.000 0.440 45 R N 0.472 120.971 120.500 -0.002 0.000 2.561 45 R HA 0.427 4.766 4.340 -0.002 0.000 0.297 45 R C -1.420 174.868 176.300 -0.021 0.000 0.969 45 R CA -0.481 55.617 56.100 -0.002 0.000 0.879 45 R CB 1.438 31.736 30.300 -0.005 0.000 1.178 45 R HN 0.036 nan 8.270 nan 0.000 0.445 46 I N 2.007 122.563 120.570 -0.022 0.000 2.418 46 I HA 0.171 4.340 4.170 -0.002 0.000 0.287 46 I C 0.174 176.223 176.117 -0.115 0.000 1.008 46 I CA -0.537 60.709 61.300 -0.092 0.000 1.104 46 I CB 2.057 39.996 38.000 -0.101 0.000 1.264 46 I HN 0.505 nan 8.210 nan 0.000 0.438 47 S N 4.052 119.665 115.700 -0.144 0.000 2.549 47 S HA 0.092 4.560 4.470 -0.002 0.000 0.286 47 S C 1.565 176.044 174.600 -0.201 0.000 1.314 47 S CA 0.211 58.338 58.200 -0.121 0.000 1.062 47 S CB 1.072 64.209 63.200 -0.105 0.000 0.865 47 S HN 0.875 nan 8.310 nan 0.000 0.498 48 G N 3.911 112.678 108.800 -0.054 0.000 2.499 48 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.221 48 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.221 48 G C 1.161 176.052 174.900 -0.015 0.000 1.109 48 G CA 0.570 45.707 45.100 0.061 0.000 0.749 48 G HN 0.751 nan 8.290 nan 0.000 0.568 49 L N 0.412 121.587 121.223 -0.080 0.000 2.478 49 L HA 0.084 4.422 4.340 -0.002 0.000 0.223 49 L C 2.478 179.272 176.870 -0.127 0.000 1.140 49 L CA -0.094 54.708 54.840 -0.064 0.000 0.842 49 L CB -0.094 41.938 42.059 -0.046 0.000 0.953 49 L HN 0.152 nan 8.230 nan 0.000 0.452 50 I N -0.715 119.677 120.570 -0.296 0.000 2.179 50 I HA -0.319 3.850 4.170 -0.002 0.000 0.242 50 I C 2.356 178.329 176.117 -0.240 0.000 1.088 50 I CA 1.768 62.873 61.300 -0.325 0.000 1.357 50 I CB -1.079 36.636 38.000 -0.476 0.000 1.051 50 I HN 0.264 nan 8.210 nan 0.000 0.409 51 Y N 1.089 121.387 120.300 -0.005 0.000 2.151 51 Y HA -0.291 4.257 4.550 -0.002 0.000 0.284 51 Y C 2.720 178.618 175.900 -0.004 0.000 1.166 51 Y CA 1.461 59.557 58.100 -0.006 0.000 1.163 51 Y CB -0.529 37.928 38.460 -0.005 0.000 0.974 51 Y HN 0.151 nan 8.280 nan 0.000 0.511 52 E N 0.564 120.837 120.200 0.122 0.000 2.047 52 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 52 E C 2.018 178.640 176.600 0.036 0.000 0.987 52 E CA 1.290 57.732 56.400 0.069 0.000 0.799 52 E CB -0.167 29.564 29.700 0.052 0.000 0.752 52 E HN 0.345 nan 8.360 nan 0.000 0.449 53 E N -0.542 119.662 120.200 0.008 0.000 2.070 53 E HA -0.185 4.164 4.350 -0.002 0.000 0.197 53 E C 1.907 178.508 176.600 0.002 0.000 1.004 53 E CA 2.247 58.644 56.400 -0.005 0.000 0.805 53 E CB -0.534 29.148 29.700 -0.031 0.000 0.744 53 E HN 0.288 nan 8.360 nan 0.000 0.451 54 T N 0.135 114.690 114.554 0.002 0.000 2.788 54 T HA -0.088 4.261 4.350 -0.002 0.000 0.268 54 T C 1.800 176.515 174.700 0.024 0.000 1.044 54 T CA 1.261 63.367 62.100 0.009 0.000 1.139 54 T CB -0.211 68.668 68.868 0.019 0.000 0.867 54 T HN 0.174 nan 8.240 nan 0.000 0.454 55 R N 0.556 121.081 120.500 0.040 0.000 2.152 55 R HA -0.004 4.335 4.340 -0.002 0.000 0.232 55 R C 2.831 179.151 176.300 0.033 0.000 1.117 55 R CA 1.043 57.166 56.100 0.039 0.000 0.981 55 R CB -0.628 29.700 30.300 0.046 0.000 0.870 55 R HN 0.455 nan 8.270 nan 0.000 0.451 56 G N 0.651 109.468 108.800 0.030 0.000 2.480 56 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 56 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 56 G C 1.439 176.362 174.900 0.038 0.000 1.200 56 G CA 0.913 46.031 45.100 0.029 0.000 0.782 56 G HN 0.123 nan 8.290 nan 0.000 0.554 57 V N 0.971 120.906 119.914 0.035 0.000 2.295 57 V HA -0.154 3.965 4.120 -0.002 0.000 0.246 57 V C 2.720 178.863 176.094 0.081 0.000 1.049 57 V CA 1.717 64.048 62.300 0.051 0.000 1.024 57 V CB -0.639 31.201 31.823 0.029 0.000 0.648 57 V HN 0.349 nan 8.190 nan 0.000 0.447 58 L N 0.283 121.534 121.223 0.046 0.000 2.081 58 L HA -0.205 4.134 4.340 -0.002 0.000 0.212 58 L C 2.361 179.299 176.870 0.113 0.000 1.080 58 L CA 2.099 56.968 54.840 0.048 0.000 0.754 58 L CB -0.818 41.244 42.059 0.006 0.000 0.893 58 L HN 0.228 nan 8.230 nan 0.000 0.433 59 K N -1.108 119.341 120.400 0.081 0.000 2.025 59 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 59 K C 2.001 178.651 176.600 0.083 0.000 1.049 59 K CA 1.604 57.934 56.287 0.073 0.000 0.933 59 K CB -0.154 32.374 32.500 0.048 0.000 0.714 59 K HN 0.295 nan 8.250 nan 0.000 0.438 60 V N 1.257 121.222 119.914 0.085 0.000 2.287 60 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 60 V C 2.044 178.197 176.094 0.099 0.000 1.053 60 V CA 1.981 64.326 62.300 0.075 0.000 1.027 60 V CB -0.511 31.350 31.823 0.064 0.000 0.646 60 V HN 0.314 nan 8.190 nan 0.000 0.447 61 F N 0.078 120.029 119.950 0.001 0.000 2.043 61 F HA -0.260 4.265 4.527 -0.002 0.000 0.297 61 F C 2.129 177.929 175.800 -0.001 0.000 1.121 61 F CA 2.056 60.056 58.000 0.000 0.000 1.199 61 F CB -0.267 38.733 39.000 -0.001 0.000 0.968 61 F HN 0.024 nan 8.300 nan 0.000 0.478 62 L N 0.081 121.476 121.223 0.288 0.000 2.046 62 L HA -0.237 4.102 4.340 -0.002 0.000 0.208 62 L C 2.409 179.294 176.870 0.025 0.000 1.077 62 L CA 1.713 56.650 54.840 0.163 0.000 0.747 62 L CB -0.707 41.444 42.059 0.153 0.000 0.896 62 L HN 0.214 nan 8.230 nan 0.000 0.432 63 E N -0.124 120.089 120.200 0.021 0.000 2.049 63 E HA -0.253 4.096 4.350 -0.002 0.000 0.198 63 E C 1.983 178.552 176.600 -0.052 0.000 1.007 63 E CA 1.533 57.928 56.400 -0.009 0.000 0.809 63 E CB -0.102 29.599 29.700 0.001 0.000 0.749 63 E HN 0.476 nan 8.360 nan 0.000 0.450 64 N N 0.186 118.829 118.700 -0.096 0.000 2.069 64 N HA -0.151 4.588 4.740 -0.002 0.000 0.191 64 N C 1.982 177.396 175.510 -0.161 0.000 1.031 64 N CA 1.314 54.280 53.050 -0.140 0.000 0.852 64 N CB -0.282 38.088 38.487 -0.195 0.000 1.018 64 N HN 0.047 nan 8.380 nan 0.000 0.423 65 V N 1.747 121.527 119.914 -0.223 0.000 2.323 65 V HA -0.112 4.007 4.120 -0.002 0.000 0.244 65 V C 2.334 178.387 176.094 -0.067 0.000 1.041 65 V CA 1.096 63.290 62.300 -0.175 0.000 1.025 65 V CB -0.431 31.253 31.823 -0.230 0.000 0.656 65 V HN 0.160 nan 8.190 nan 0.000 0.451 66 I N -0.211 120.332 120.570 -0.046 0.000 2.286 66 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 66 I C 2.720 178.827 176.117 -0.015 0.000 1.115 66 I CA 1.494 62.787 61.300 -0.013 0.000 1.392 66 I CB -0.498 37.501 38.000 -0.001 0.000 1.065 66 I HN 0.207 nan 8.210 nan 0.000 0.418 67 R N 1.152 121.632 120.500 -0.034 0.000 2.115 67 R HA -0.248 4.091 4.340 -0.002 0.000 0.239 67 R C 1.927 178.195 176.300 -0.054 0.000 1.133 67 R CA 2.497 58.572 56.100 -0.041 0.000 0.935 67 R CB -0.291 29.978 30.300 -0.050 0.000 0.853 67 R HN 0.275 nan 8.270 nan 0.000 0.433 68 D N -0.143 120.219 120.400 -0.064 0.000 2.097 68 D HA -0.120 4.519 4.640 -0.002 0.000 0.195 68 D C 1.777 178.069 176.300 -0.013 0.000 0.989 68 D CA 1.588 55.534 54.000 -0.090 0.000 0.827 68 D CB -0.427 40.347 40.800 -0.042 0.000 0.966 68 D HN 0.403 nan 8.370 nan 0.000 0.456 69 A N 0.433 123.301 122.820 0.081 0.000 1.884 69 A HA -0.215 4.103 4.320 -0.002 0.000 0.219 69 A C 2.529 180.196 177.584 0.140 0.000 1.197 69 A CA 1.897 54.030 52.037 0.160 0.000 0.637 69 A CB -0.935 18.112 19.000 0.078 0.000 0.827 69 A HN 0.182 nan 8.150 nan 0.000 0.450 70 V N -0.328 119.620 119.914 0.057 0.000 2.453 70 V HA -0.192 3.927 4.120 -0.002 0.000 0.247 70 V C 2.710 178.826 176.094 0.036 0.000 1.048 70 V CA 2.287 64.616 62.300 0.047 0.000 1.049 70 V CB -1.221 30.615 31.823 0.021 0.000 0.672 70 V HN 0.658 nan 8.190 nan 0.000 0.457 71 T N -0.548 113.988 114.554 -0.029 0.000 2.653 71 T HA -0.294 4.055 4.350 -0.002 0.000 0.268 71 T C 1.716 176.396 174.700 -0.033 0.000 1.035 71 T CA 2.276 64.327 62.100 -0.083 0.000 1.154 71 T CB -0.504 68.236 68.868 -0.212 0.000 0.862 71 T HN 0.528 nan 8.240 nan 0.000 0.441 72 Y N 1.594 121.933 120.300 0.065 0.000 2.181 72 Y HA -0.178 4.371 4.550 -0.002 0.000 0.288 72 Y C 3.102 179.070 175.900 0.113 0.000 1.146 72 Y CA 1.145 59.300 58.100 0.091 0.000 1.164 72 Y CB -0.802 37.719 38.460 0.101 0.000 0.982 72 Y HN 0.204 nan 8.280 nan 0.000 0.515 73 T N -0.298 114.391 114.554 0.224 0.000 2.708 73 T HA -0.204 4.145 4.350 -0.002 0.000 0.266 73 T C 1.543 176.315 174.700 0.120 0.000 1.037 73 T CA 1.687 63.876 62.100 0.147 0.000 1.146 73 T CB -0.347 68.579 68.868 0.096 0.000 0.865 73 T HN 0.399 nan 8.240 nan 0.000 0.435 74 E N 0.134 120.393 120.200 0.097 0.000 2.097 74 E HA -0.223 4.126 4.350 -0.002 0.000 0.196 74 E C 2.094 178.745 176.600 0.084 0.000 1.000 74 E CA 1.393 57.834 56.400 0.067 0.000 0.804 74 E CB -0.229 29.497 29.700 0.043 0.000 0.740 74 E HN 0.633 nan 8.360 nan 0.000 0.454 75 H N -0.343 118.759 119.070 0.054 0.000 2.457 75 H HA 0.030 4.585 4.556 -0.002 0.000 0.294 75 H C 1.435 176.803 175.328 0.067 0.000 1.064 75 H CA 1.300 57.383 56.048 0.059 0.000 1.330 75 H CB 0.177 29.988 29.762 0.081 0.000 1.395 75 H HN 0.134 nan 8.280 nan 0.000 0.541 76 A N 0.168 123.102 122.820 0.190 0.000 2.337 76 A HA 0.149 4.468 4.320 -0.002 0.000 0.227 76 A C 0.578 178.194 177.584 0.053 0.000 1.259 76 A CA 0.124 52.237 52.037 0.126 0.000 0.870 76 A CB -0.218 18.872 19.000 0.151 0.000 0.927 76 A HN 0.516 nan 8.150 nan 0.000 0.497 77 K N -0.379 120.037 120.400 0.026 0.000 3.012 77 K HA -0.207 4.112 4.320 -0.002 0.000 0.259 77 K C -0.080 176.535 176.600 0.025 0.000 0.989 77 K CA 0.921 57.214 56.287 0.010 0.000 0.728 77 K CB -1.338 31.155 32.500 -0.011 0.000 1.260 77 K HN 0.636 nan 8.250 nan 0.000 0.480 78 R N 0.272 120.798 120.500 0.043 0.000 2.643 78 R HA 0.296 4.634 4.340 -0.002 0.000 0.272 78 R C 0.857 177.179 176.300 0.036 0.000 0.995 78 R CA -0.680 55.444 56.100 0.040 0.000 1.032 78 R CB 0.778 31.109 30.300 0.051 0.000 1.126 78 R HN 0.074 nan 8.270 nan 0.000 0.505 79 K N -0.095 120.323 120.400 0.029 0.000 2.367 79 K HA 0.118 4.437 4.320 -0.002 0.000 0.195 79 K C -0.165 176.451 176.600 0.027 0.000 1.060 79 K CA 0.436 56.739 56.287 0.026 0.000 1.022 79 K CB 1.004 33.516 32.500 0.020 0.000 0.894 79 K HN 0.485 nan 8.250 nan 0.000 0.540 80 T N 1.498 116.070 114.554 0.029 0.000 2.799 80 T HA 0.274 4.623 4.350 -0.002 0.000 0.286 80 T C -0.129 174.591 174.700 0.034 0.000 0.973 80 T CA -0.617 61.500 62.100 0.028 0.000 1.035 80 T CB 2.312 71.195 68.868 0.024 0.000 0.932 80 T HN -0.261 nan 8.240 nan 0.000 0.469 81 V N 4.575 124.507 119.914 0.030 0.000 2.432 81 V HA 0.352 4.471 4.120 -0.002 0.000 0.271 81 V C 1.071 177.177 176.094 0.019 0.000 1.046 81 V CA -0.627 61.692 62.300 0.032 0.000 0.945 81 V CB 0.741 32.581 31.823 0.028 0.000 0.992 81 V HN 1.138 nan 8.190 nan 0.000 0.471 82 T N 2.383 116.946 114.554 0.016 0.000 2.902 82 T HA 0.572 4.921 4.350 -0.002 0.000 0.280 82 T C 1.252 175.933 174.700 -0.031 0.000 0.992 82 T CA -0.046 62.053 62.100 -0.002 0.000 1.015 82 T CB 1.802 70.667 68.868 -0.004 0.000 1.044 82 T HN 0.670 nan 8.240 nan 0.000 0.520 83 A N 1.492 124.292 122.820 -0.033 0.000 2.019 83 A HA 0.010 4.329 4.320 -0.002 0.000 0.219 83 A C 2.271 179.775 177.584 -0.133 0.000 1.164 83 A CA 0.964 52.967 52.037 -0.058 0.000 0.644 83 A CB -0.840 18.181 19.000 0.035 0.000 0.805 83 A HN 0.778 nan 8.150 nan 0.000 0.449 84 M N 0.039 119.527 119.600 -0.186 0.000 2.213 84 M HA -0.105 4.374 4.480 -0.002 0.000 0.263 84 M C 1.227 177.237 176.300 -0.483 0.000 1.062 84 M CA 1.094 56.126 55.300 -0.446 0.000 1.105 84 M CB -1.388 30.960 32.600 -0.419 0.000 1.385 84 M HN 0.328 nan 8.290 nan 0.000 0.417 85 D N 0.175 120.466 120.400 -0.181 0.000 2.117 85 D HA -0.092 4.546 4.640 -0.002 0.000 0.197 85 D C 2.198 178.498 176.300 -0.001 0.000 0.987 85 D CA 1.137 55.121 54.000 -0.027 0.000 0.829 85 D CB 0.033 40.872 40.800 0.065 0.000 0.961 85 D HN 0.191 nan 8.370 nan 0.000 0.460 86 V N 0.446 120.323 119.914 -0.061 0.000 2.591 86 V HA -0.121 3.998 4.120 -0.002 0.000 0.249 86 V C 2.562 178.610 176.094 -0.077 0.000 1.053 86 V CA 0.624 62.893 62.300 -0.051 0.000 1.068 86 V CB -0.087 31.682 31.823 -0.090 0.000 0.689 86 V HN 0.031 nan 8.190 nan 0.000 0.462 87 V N -0.722 119.086 119.914 -0.176 0.000 2.358 87 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 87 V C 2.145 178.189 176.094 -0.084 0.000 1.047 87 V CA 2.041 64.242 62.300 -0.164 0.000 1.035 87 V CB -0.749 30.923 31.823 -0.251 0.000 0.658 87 V HN 0.545 nan 8.190 nan 0.000 0.452 88 Y N 0.277 120.528 120.300 -0.082 0.000 2.163 88 Y HA -0.119 4.430 4.550 -0.002 0.000 0.288 88 Y C 2.619 178.549 175.900 0.050 0.000 1.136 88 Y CA 0.714 58.737 58.100 -0.129 0.000 1.147 88 Y CB -0.623 37.529 38.460 -0.513 0.000 0.987 88 Y HN 0.217 nan 8.280 nan 0.000 0.509 89 A N 1.219 124.215 122.820 0.293 0.000 1.870 89 A HA -0.294 4.025 4.320 -0.002 0.000 0.219 89 A C 2.162 179.820 177.584 0.123 0.000 1.286 89 A CA 2.379 54.568 52.037 0.254 0.000 0.682 89 A CB -1.355 17.735 19.000 0.150 0.000 0.844 89 A HN 0.482 nan 8.150 nan 0.000 0.460 90 L N -0.647 120.615 121.223 0.064 0.000 2.081 90 L HA -0.278 4.061 4.340 -0.002 0.000 0.212 90 L C 2.630 179.543 176.870 0.072 0.000 1.080 90 L CA 2.149 57.013 54.840 0.040 0.000 0.754 90 L CB -0.555 41.532 42.059 0.045 0.000 0.893 90 L HN 0.588 nan 8.230 nan 0.000 0.433 91 K N 1.190 121.655 120.400 0.108 0.000 1.977 91 K HA -0.263 4.056 4.320 -0.002 0.000 0.218 91 K C 2.279 178.934 176.600 0.092 0.000 1.051 91 K CA 2.234 58.591 56.287 0.116 0.000 0.953 91 K CB -0.189 32.405 32.500 0.156 0.000 0.727 91 K HN 0.292 nan 8.250 nan 0.000 0.445 92 R N 0.207 120.773 120.500 0.109 0.000 2.241 92 R HA -0.093 4.245 4.340 -0.002 0.000 0.224 92 R C 1.845 178.169 176.300 0.041 0.000 1.101 92 R CA 1.242 57.390 56.100 0.079 0.000 0.995 92 R CB -0.145 30.218 30.300 0.107 0.000 0.870 92 R HN 0.283 nan 8.270 nan 0.000 0.463 93 Q N 0.259 120.077 119.800 0.029 0.000 2.369 93 Q HA 0.026 4.365 4.340 -0.002 0.000 0.206 93 Q C 1.191 177.189 176.000 -0.004 0.000 0.963 93 Q CA 1.353 57.145 55.803 -0.019 0.000 0.894 93 Q CB 0.532 29.224 28.738 -0.078 0.000 0.965 93 Q HN 0.765 nan 8.270 nan 0.000 0.475 94 G N 0.996 109.811 108.800 0.024 0.000 2.176 94 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.232 94 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.232 94 G C 0.246 175.173 174.900 0.045 0.000 0.986 94 G CA -0.101 45.019 45.100 0.032 0.000 0.643 94 G HN 0.273 nan 8.290 nan 0.000 0.522 95 R N 1.670 122.203 120.500 0.054 0.000 2.724 95 R HA 0.340 4.679 4.340 -0.002 0.000 0.284 95 R C -0.128 176.220 176.300 0.080 0.000 1.481 95 R CA -0.145 56.001 56.100 0.077 0.000 1.652 95 R CB 0.456 30.833 30.300 0.130 0.000 1.175 95 R HN 0.261 nan 8.270 nan 0.000 0.613 96 T N 2.199 116.798 114.554 0.074 0.000 2.908 96 T HA 0.054 4.403 4.350 -0.002 0.000 0.301 96 T C 0.002 174.764 174.700 0.103 0.000 1.019 96 T CA 0.052 62.216 62.100 0.108 0.000 1.152 96 T CB 0.636 69.582 68.868 0.129 0.000 0.966 96 T HN 0.184 nan 8.240 nan 0.000 0.540 97 L N 4.250 125.576 121.223 0.172 0.000 2.376 97 L HA 0.534 4.873 4.340 -0.002 0.000 0.275 97 L C -1.502 175.589 176.870 0.368 0.000 0.987 97 L CA -0.896 54.062 54.840 0.197 0.000 0.828 97 L CB 0.912 43.058 42.059 0.144 0.000 1.249 97 L HN 0.468 nan 8.230 nan 0.000 0.409 98 Y N 3.551 123.919 120.300 0.113 0.000 2.335 98 Y HA 0.603 5.151 4.550 -0.002 0.000 0.323 98 Y C 1.400 177.366 175.900 0.110 0.000 1.224 98 Y CA -0.700 57.455 58.100 0.091 0.000 1.241 98 Y CB 1.758 40.249 38.460 0.052 0.000 1.235 98 Y HN 0.799 nan 8.280 nan 0.000 0.492 99 G N 1.083 109.974 108.800 0.152 0.000 2.157 99 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.239 99 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.239 99 G C 0.065 174.830 174.900 -0.225 0.000 0.982 99 G CA -0.125 44.952 45.100 -0.038 0.000 0.650 99 G HN 0.519 nan 8.290 nan 0.000 0.527 100 F N 1.296 121.246 119.950 0.000 0.000 2.764 100 F HA 0.514 5.041 4.527 -0.000 0.000 0.310 100 F C 1.331 177.093 175.800 -0.062 0.000 1.124 100 F CA 0.739 58.724 58.000 -0.025 0.000 1.252 100 F CB 1.133 40.122 39.000 -0.019 0.000 1.010 100 F HN 0.858 nan 8.300 nan 0.000 0.518 101 G N -0.296 108.527 108.800 0.039 0.000 2.592 101 G HA2 0.385 4.344 3.960 -0.002 0.000 0.684 101 G HA3 0.385 4.344 3.960 -0.002 0.000 0.684 101 G C 0.036 174.909 174.900 -0.045 0.000 1.291 101 G CA -0.441 44.648 45.100 -0.019 0.000 0.891 101 G HN 1.045 nan 8.290 nan 0.000 0.544 102 G N 0.000 108.767 108.800 -0.054 0.000 5.446 102 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 102 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 102 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925