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 1zhs_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASYKVNIPAG PLWSNAEAQQ VGPKIAAAHQ GNFTGQWTTV VESAMSVVEV DATA SEQUENCE ELQVENTGIH EFKTDVLAGP LWSNDEAQKL GPQIAASYGA EFTGQWRTIV DATA SEQUENCE EGVMSVIQIK YTF 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 0.000 177.668 177.584 0.140 0.000 1.274 1 A CA 0.000 52.091 52.037 0.090 0.000 0.836 1 A CB 0.000 19.047 19.000 0.078 0.000 0.831 2 S N 0.218 116.000 115.700 0.137 0.000 2.607 2 S HA 0.980 5.575 4.470 0.209 0.000 0.303 2 S C -0.653 174.085 174.600 0.231 0.000 1.086 2 S CA -0.308 57.983 58.200 0.152 0.000 0.995 2 S CB 1.560 64.793 63.200 0.056 0.000 1.084 2 S HN 2.024 nan 8.310 nan 0.000 0.507 3 Y N -1.427 118.889 120.300 0.027 0.000 2.609 3 Y HA 0.782 5.450 4.550 0.197 0.000 0.336 3 Y C -1.410 174.504 175.900 0.023 0.000 1.129 3 Y CA -1.314 56.798 58.100 0.021 0.000 1.040 3 Y CB 0.880 39.351 38.460 0.019 0.000 1.310 3 Y HN 0.708 nan 8.280 nan 0.000 0.460 4 K N 2.117 122.531 120.400 0.023 0.000 2.259 4 K HA 0.794 5.240 4.320 0.209 0.000 0.249 4 K C -1.245 175.363 176.600 0.013 0.000 0.942 4 K CA -1.076 55.174 56.287 -0.061 0.000 0.816 4 K CB 2.859 35.352 32.500 -0.012 0.000 1.155 4 K HN 0.757 nan 8.250 nan 0.000 0.428 5 V N -1.381 118.512 119.914 -0.035 0.000 3.114 5 V HA 0.507 4.752 4.120 0.209 0.000 0.308 5 V C -1.213 174.877 176.094 -0.007 0.000 1.168 5 V CA -1.192 61.114 62.300 0.010 0.000 1.015 5 V CB 2.059 33.897 31.823 0.025 0.000 1.050 5 V HN 0.617 nan 8.190 nan 0.000 0.433 6 N N 2.060 120.761 118.700 0.002 0.000 2.455 6 N HA 0.656 5.522 4.740 0.209 0.000 0.280 6 N C -0.849 174.642 175.510 -0.032 0.000 1.055 6 N CA -0.189 52.867 53.050 0.009 0.000 0.961 6 N CB 1.656 40.155 38.487 0.020 0.000 1.121 6 N HN 0.760 nan 8.380 nan 0.000 0.476 7 I N 2.811 123.352 120.570 -0.048 0.000 2.433 7 I HA 0.338 4.634 4.170 0.209 0.000 0.292 7 I C -2.188 173.880 176.117 -0.081 0.000 1.001 7 I CA -2.312 58.914 61.300 -0.122 0.000 1.119 7 I CB 2.227 40.087 38.000 -0.233 0.000 1.289 7 I HN 0.138 nan 8.210 nan 0.000 0.438 8 P HA 0.058 nan 4.420 nan 0.000 0.266 8 P C -0.255 177.012 177.300 -0.054 0.000 1.195 8 P CA 0.063 63.134 63.100 -0.050 0.000 0.768 8 P CB 0.808 32.484 31.700 -0.039 0.000 0.838 9 A N 2.290 125.074 122.820 -0.061 0.000 2.661 9 A HA 0.593 5.039 4.320 0.209 0.000 0.278 9 A C 0.784 178.314 177.584 -0.090 0.000 1.090 9 A CA 0.419 52.403 52.037 -0.088 0.000 0.969 9 A CB -0.572 18.342 19.000 -0.144 0.000 1.240 9 A HN 0.771 nan 8.150 nan 0.000 0.578 10 G N 0.549 109.308 108.800 -0.069 0.000 2.782 10 G HA2 -0.118 3.968 3.960 0.209 0.000 0.228 10 G HA3 -0.118 3.968 3.960 0.209 0.000 0.228 10 G C -2.953 171.863 174.900 -0.140 0.000 1.372 10 G CA -0.346 44.713 45.100 -0.069 0.000 0.862 10 G HN 0.413 nan 8.290 nan 0.000 0.547 11 P HA 0.443 nan 4.420 nan 0.000 0.276 11 P C -0.288 176.624 177.300 -0.647 0.000 1.230 11 P CA 0.046 62.861 63.100 -0.475 0.000 0.776 11 P CB 0.800 32.150 31.700 -0.584 0.000 0.888 12 L N 3.665 124.481 121.223 -0.678 0.000 2.325 12 L HA 0.357 4.822 4.340 0.209 0.000 0.281 12 L C 0.493 177.019 176.870 -0.573 0.000 1.004 12 L CA -0.541 53.948 54.840 -0.585 0.000 0.823 12 L CB 1.637 43.341 42.059 -0.591 0.000 1.236 12 L HN 0.459 nan 8.230 nan 0.000 0.415 13 W N 1.611 122.904 121.300 -0.011 0.000 3.290 13 W HA 0.163 4.951 4.660 0.213 0.000 0.287 13 W C 0.804 177.383 176.519 0.101 0.000 1.288 13 W CA -0.193 57.188 57.345 0.059 0.000 1.725 13 W CB 0.331 29.805 29.460 0.023 0.000 1.103 13 W HN 0.555 nan 8.180 nan 0.000 0.670 14 S N -1.795 114.031 115.700 0.210 0.000 2.611 14 S HA 0.102 4.698 4.470 0.209 0.000 0.270 14 S C 0.218 174.927 174.600 0.181 0.000 1.131 14 S CA -0.748 57.598 58.200 0.243 0.000 0.826 14 S CB 0.865 64.169 63.200 0.173 0.000 1.095 14 S HN 0.122 nan 8.310 nan 0.000 0.461 15 N N 0.685 119.605 118.700 0.367 0.000 2.244 15 N HA -0.135 4.731 4.740 0.209 0.000 0.183 15 N C 1.821 177.384 175.510 0.088 0.000 1.016 15 N CA 1.365 54.647 53.050 0.387 0.000 0.866 15 N CB -0.396 38.354 38.487 0.438 0.000 0.980 15 N HN 0.756 nan 8.380 nan 0.000 0.430 16 A N 1.334 124.200 122.820 0.078 0.000 1.908 16 A HA -0.209 4.236 4.320 0.209 0.000 0.218 16 A C 2.072 179.632 177.584 -0.040 0.000 1.181 16 A CA 1.691 53.746 52.037 0.030 0.000 0.627 16 A CB -0.708 18.318 19.000 0.042 0.000 0.818 16 A HN 0.626 nan 8.150 nan 0.000 0.445 17 E N -0.270 119.883 120.200 -0.078 0.000 2.072 17 E HA -0.037 4.438 4.350 0.209 0.000 0.190 17 E C 2.122 178.549 176.600 -0.288 0.000 0.982 17 E CA 0.886 57.206 56.400 -0.134 0.000 0.803 17 E CB -0.274 29.376 29.700 -0.083 0.000 0.755 17 E HN 0.496 nan 8.360 nan 0.000 0.453 18 A N 1.110 123.620 122.820 -0.516 0.000 1.940 18 A HA -0.202 4.243 4.320 0.209 0.000 0.219 18 A C 2.140 179.424 177.584 -0.500 0.000 1.176 18 A CA 1.377 52.911 52.037 -0.838 0.000 0.631 18 A CB -0.436 17.381 19.000 -1.972 0.000 0.814 18 A HN 0.269 nan 8.150 nan 0.000 0.446 19 Q N -0.385 119.296 119.800 -0.197 0.000 2.291 19 Q HA -0.141 4.325 4.340 0.209 0.000 0.205 19 Q C 1.945 177.933 176.000 -0.020 0.000 0.970 19 Q CA 1.419 57.261 55.803 0.065 0.000 0.876 19 Q CB -0.264 28.541 28.738 0.112 0.000 0.935 19 Q HN 0.835 nan 8.270 nan 0.000 0.455 20 Q N -0.729 119.002 119.800 -0.115 0.000 2.250 20 Q HA 0.023 4.488 4.340 0.209 0.000 0.200 20 Q C 2.070 177.966 176.000 -0.173 0.000 0.941 20 Q CA 0.619 56.360 55.803 -0.103 0.000 0.872 20 Q CB 0.542 29.232 28.738 -0.080 0.000 0.965 20 Q HN 0.135 nan 8.270 nan 0.000 0.480 21 V N 0.146 119.898 119.914 -0.270 0.000 2.535 21 V HA -0.054 4.191 4.120 0.209 0.000 0.246 21 V C 2.201 178.031 176.094 -0.440 0.000 1.045 21 V CA 1.655 63.774 62.300 -0.303 0.000 1.058 21 V CB -0.840 30.803 31.823 -0.301 0.000 0.689 21 V HN 0.457 nan 8.190 nan 0.000 0.461 22 G N 1.271 109.600 108.800 -0.785 0.000 2.513 22 G HA2 -0.235 3.851 3.960 0.209 0.000 0.219 22 G HA3 -0.235 3.851 3.960 0.209 0.000 0.219 22 G C -0.245 174.215 174.900 -0.733 0.000 1.160 22 G CA 1.319 45.587 45.100 -1.387 0.000 0.767 22 G HN 0.491 nan 8.290 nan 0.000 0.571 23 P HA -0.039 nan 4.420 nan 0.000 0.218 23 P C 1.881 179.134 177.300 -0.079 0.000 1.149 23 P CA 1.159 64.233 63.100 -0.044 0.000 0.817 23 P CB 0.102 31.818 31.700 0.027 0.000 0.785 24 K N -0.754 119.567 120.400 -0.132 0.000 2.062 24 K HA -0.008 4.437 4.320 0.209 0.000 0.205 24 K C 1.958 178.501 176.600 -0.095 0.000 1.051 24 K CA 1.040 57.262 56.287 -0.108 0.000 0.941 24 K CB -1.065 31.366 32.500 -0.115 0.000 0.719 24 K HN 0.167 nan 8.250 nan 0.000 0.440 25 I N 1.324 121.825 120.570 -0.116 0.000 2.252 25 I HA -0.172 4.123 4.170 0.209 0.000 0.245 25 I C 2.393 178.546 176.117 0.061 0.000 1.102 25 I CA 1.068 62.349 61.300 -0.031 0.000 1.385 25 I CB -1.439 36.507 38.000 -0.090 0.000 1.064 25 I HN -0.005 nan 8.210 nan 0.000 0.414 26 A N 1.132 123.957 122.820 0.008 0.000 1.883 26 A HA -0.177 4.268 4.320 0.209 0.000 0.217 26 A C 2.598 180.213 177.584 0.052 0.000 1.186 26 A CA 2.310 54.387 52.037 0.068 0.000 0.624 26 A CB -0.931 18.127 19.000 0.098 0.000 0.822 26 A HN 0.413 nan 8.150 nan 0.000 0.444 27 A N -0.224 122.594 122.820 -0.002 0.000 1.908 27 A HA 0.100 4.545 4.320 0.209 0.000 0.218 27 A C 2.472 179.992 177.584 -0.105 0.000 1.181 27 A CA 2.251 54.261 52.037 -0.044 0.000 0.627 27 A CB -1.013 17.948 19.000 -0.065 0.000 0.818 27 A HN 1.181 nan 8.150 nan 0.000 0.445 28 A N -1.806 120.933 122.820 -0.134 0.000 2.019 28 A HA -0.133 4.312 4.320 0.209 0.000 0.219 28 A C 1.667 179.005 177.584 -0.409 0.000 1.164 28 A CA 1.302 53.167 52.037 -0.287 0.000 0.644 28 A CB -0.608 18.216 19.000 -0.293 0.000 0.805 28 A HN 0.669 nan 8.150 nan 0.000 0.449 29 H N -0.850 118.188 119.070 -0.053 0.000 2.487 29 H HA 0.204 4.761 4.556 0.002 0.000 0.290 29 H C -0.259 175.081 175.328 0.020 0.000 1.081 29 H CA 0.241 56.290 56.048 0.003 0.000 1.116 29 H CB -0.007 29.764 29.762 0.015 0.000 1.560 29 H HN 0.642 nan 8.280 nan 0.000 0.548 30 Q N -0.101 119.726 119.800 0.044 0.000 2.453 30 Q HA -0.150 4.315 4.340 0.209 0.000 0.294 30 Q C 0.424 176.467 176.000 0.073 0.000 1.295 30 Q CA 0.678 56.519 55.803 0.062 0.000 0.853 30 Q CB -1.257 27.549 28.738 0.115 0.000 1.193 30 Q HN 0.639 nan 8.270 nan 0.000 0.461 31 G N -0.339 108.499 108.800 0.063 0.000 3.022 31 G HA2 0.644 4.730 3.960 0.209 0.000 0.284 31 G HA3 0.644 4.730 3.960 0.209 0.000 0.284 31 G C -0.999 173.932 174.900 0.050 0.000 1.375 31 G CA -0.631 44.494 45.100 0.041 0.000 0.902 31 G HN 0.065 nan 8.290 nan 0.000 0.538 32 N N -0.376 118.353 118.700 0.048 0.000 2.314 32 N HA 0.361 5.226 4.740 0.209 0.000 0.294 32 N C -1.505 174.080 175.510 0.125 0.000 1.029 32 N CA -0.485 52.610 53.050 0.074 0.000 0.845 32 N CB 2.386 40.896 38.487 0.039 0.000 1.321 32 N HN 0.325 nan 8.380 nan 0.000 0.481 33 F N 2.069 122.013 119.950 -0.011 0.000 2.495 33 F HA 0.129 4.781 4.527 0.208 0.000 0.365 33 F C 1.819 177.621 175.800 0.003 0.000 1.090 33 F CA -0.315 57.681 58.000 -0.006 0.000 1.235 33 F CB 0.625 39.618 39.000 -0.011 0.000 1.119 33 F HN 0.515 nan 8.300 nan 0.000 0.562 34 T N 1.458 115.742 114.554 -0.450 0.000 3.081 34 T HA 0.302 4.778 4.350 0.209 0.000 0.255 34 T C 1.452 175.750 174.700 -0.669 0.000 1.113 34 T CA 0.596 62.439 62.100 -0.428 0.000 1.082 34 T CB -0.272 68.460 68.868 -0.227 0.000 0.939 34 T HN 1.393 nan 8.240 nan 0.000 0.506 35 G N 0.604 108.485 108.800 -1.532 0.000 2.238 35 G HA2 -0.182 3.904 3.960 0.209 0.000 0.217 35 G HA3 -0.182 3.904 3.960 0.209 0.000 0.217 35 G C -0.036 174.640 174.900 -0.372 0.000 0.996 35 G CA -0.276 44.214 45.100 -1.017 0.000 0.632 35 G HN 0.606 nan 8.290 nan 0.000 0.503 36 Q N 0.459 120.098 119.800 -0.270 0.000 2.261 36 Q HA 0.587 5.053 4.340 0.209 0.000 0.252 36 Q C 0.292 176.500 176.000 0.347 0.000 0.915 36 Q CA -0.023 55.806 55.803 0.044 0.000 0.915 36 Q CB 1.427 30.149 28.738 -0.027 0.000 1.204 36 Q HN 0.882 nan 8.270 nan 0.000 0.421 37 W N 0.020 121.381 121.300 0.103 0.000 2.989 37 W HA 0.642 5.425 4.660 0.205 0.000 0.344 37 W C -1.756 174.789 176.519 0.043 0.000 1.233 37 W CA -0.700 56.718 57.345 0.121 0.000 1.187 37 W CB 1.087 30.662 29.460 0.191 0.000 1.443 37 W HN 0.540 nan 8.180 nan 0.000 0.573 38 T N 0.479 115.009 114.554 -0.040 0.000 2.893 38 T HA 0.357 4.833 4.350 0.209 0.000 0.337 38 T C -1.406 173.260 174.700 -0.055 0.000 1.587 38 T CA -0.141 61.730 62.100 -0.382 0.000 1.066 38 T CB 1.487 70.193 68.868 -0.270 0.000 1.414 38 T HN 0.526 nan 8.240 nan 0.000 0.488 39 T N 2.727 117.203 114.554 -0.129 0.000 2.832 39 T HA 0.375 4.851 4.350 0.209 0.000 0.296 39 T C 1.643 176.315 174.700 -0.048 0.000 0.968 39 T CA -0.028 62.064 62.100 -0.013 0.000 1.107 39 T CB 0.919 69.770 68.868 -0.027 0.000 0.916 39 T HN 0.684 nan 8.240 nan 0.000 0.517 40 V N 1.739 121.636 119.914 -0.029 0.000 3.565 40 V HA 0.400 4.646 4.120 0.209 0.000 0.260 40 V C 0.302 176.380 176.094 -0.027 0.000 1.231 40 V CA 0.075 62.358 62.300 -0.030 0.000 1.100 40 V CB 0.189 32.001 31.823 -0.019 0.000 0.807 40 V HN 0.510 nan 8.190 nan 0.000 0.454 41 V N 1.501 121.396 119.914 -0.031 0.000 2.462 41 V HA 0.437 4.683 4.120 0.209 0.000 0.288 41 V C -0.393 175.685 176.094 -0.027 0.000 1.020 41 V CA -0.542 61.745 62.300 -0.022 0.000 0.857 41 V CB 1.415 33.229 31.823 -0.015 0.000 1.013 41 V HN 0.408 nan 8.190 nan 0.000 0.431 42 E N 3.064 123.258 120.200 -0.009 0.000 2.652 42 E HA 0.064 4.539 4.350 0.209 0.000 0.255 42 E C 0.980 177.602 176.600 0.036 0.000 0.952 42 E CA 1.379 57.785 56.400 0.010 0.000 0.947 42 E CB 0.287 30.006 29.700 0.031 0.000 0.912 42 E HN 0.810 nan 8.360 nan 0.000 0.489 43 S N 1.531 117.255 115.700 0.041 0.000 3.380 43 S HA -0.292 4.304 4.470 0.209 0.000 0.300 43 S C 0.516 175.184 174.600 0.113 0.000 1.255 43 S CA 1.116 59.427 58.200 0.185 0.000 0.963 43 S CB -1.641 61.739 63.200 0.299 0.000 1.106 43 S HN 0.764 nan 8.310 nan 0.000 0.629 44 A N -1.676 121.119 122.820 -0.042 0.000 1.999 44 A HA 0.747 5.192 4.320 0.209 0.000 0.190 44 A C 0.109 177.651 177.584 -0.070 0.000 1.737 44 A CA 0.923 52.952 52.037 -0.012 0.000 1.257 44 A CB 0.548 19.562 19.000 0.024 0.000 1.401 44 A HN 0.612 nan 8.150 nan 0.000 0.430 45 M N -0.037 119.501 119.600 -0.104 0.000 2.414 45 M HA 0.671 5.277 4.480 0.209 0.000 0.287 45 M C -1.923 174.327 176.300 -0.083 0.000 1.181 45 M CA -0.219 55.028 55.300 -0.089 0.000 0.933 45 M CB 2.068 34.643 32.600 -0.042 0.000 1.732 45 M HN 0.026 nan 8.290 nan 0.000 0.486 46 S N 1.759 117.420 115.700 -0.065 0.000 2.627 46 S HA 0.972 5.568 4.470 0.209 0.000 0.283 46 S C -1.350 173.273 174.600 0.039 0.000 1.127 46 S CA -0.628 57.589 58.200 0.028 0.000 0.863 46 S CB 2.075 65.325 63.200 0.083 0.000 1.121 46 S HN 1.118 nan 8.310 nan 0.000 0.479 47 V N -0.786 119.196 119.914 0.113 0.000 2.962 47 V HA 0.997 5.243 4.120 0.209 0.000 0.313 47 V C -0.723 175.479 176.094 0.179 0.000 1.099 47 V CA -0.961 61.389 62.300 0.082 0.000 0.971 47 V CB 1.395 33.247 31.823 0.048 0.000 1.028 47 V HN 0.871 nan 8.190 nan 0.000 0.430 48 V N -0.323 119.666 119.914 0.125 0.000 2.656 48 V HA 0.666 4.911 4.120 0.209 0.000 0.307 48 V C -0.244 175.997 176.094 0.246 0.000 1.051 48 V CA -0.585 61.863 62.300 0.247 0.000 0.893 48 V CB 1.508 33.320 31.823 -0.020 0.000 0.999 48 V HN 1.167 nan 8.190 nan 0.000 0.426 49 E N 2.673 123.077 120.200 0.339 0.000 2.257 49 E HA 0.512 4.988 4.350 0.209 0.000 0.278 49 E C -1.192 175.525 176.600 0.195 0.000 1.049 49 E CA -0.321 56.186 56.400 0.178 0.000 0.876 49 E CB 1.403 31.158 29.700 0.093 0.000 1.035 49 E HN 0.721 nan 8.360 nan 0.000 0.419 50 V N 4.365 124.330 119.914 0.085 0.000 2.540 50 V HA 0.184 4.430 4.120 0.209 0.000 0.302 50 V C -0.419 175.643 176.094 -0.054 0.000 1.035 50 V CA -0.882 61.451 62.300 0.055 0.000 0.873 50 V CB 1.767 33.608 31.823 0.030 0.000 0.992 50 V HN 0.718 nan 8.190 nan 0.000 0.428 51 E N 3.988 124.156 120.200 -0.053 0.000 2.194 51 E HA 0.562 5.038 4.350 0.209 0.000 0.284 51 E C -1.080 175.419 176.600 -0.167 0.000 1.035 51 E CA 0.016 56.345 56.400 -0.118 0.000 0.836 51 E CB 0.726 30.392 29.700 -0.057 0.000 1.070 51 E HN 0.560 nan 8.360 nan 0.000 0.401 52 L N 3.099 124.094 121.223 -0.380 0.000 2.313 52 L HA 0.466 4.931 4.340 0.209 0.000 0.268 52 L C 0.020 176.766 176.870 -0.208 0.000 1.010 52 L CA -1.320 53.303 54.840 -0.362 0.000 0.814 52 L CB 1.618 43.301 42.059 -0.627 0.000 1.304 52 L HN 0.397 nan 8.230 nan 0.000 0.441 53 Q N 0.299 120.115 119.800 0.027 0.000 2.245 53 Q HA 0.242 4.707 4.340 0.209 0.000 0.256 53 Q C 0.783 176.973 176.000 0.316 0.000 0.942 53 Q CA -0.408 55.491 55.803 0.160 0.000 0.896 53 Q CB 2.332 31.145 28.738 0.125 0.000 1.272 53 Q HN 0.423 nan 8.270 nan 0.000 0.442 54 V N 1.106 121.199 119.914 0.298 0.000 2.343 54 V HA -0.201 4.045 4.120 0.209 0.000 0.247 54 V C 0.656 176.847 176.094 0.161 0.000 1.051 54 V CA 1.788 64.219 62.300 0.219 0.000 1.036 54 V CB -0.053 31.833 31.823 0.104 0.000 0.654 54 V HN 0.675 nan 8.190 nan 0.000 0.451 55 E N 0.402 120.685 120.200 0.139 0.000 2.218 55 E HA 0.293 4.769 4.350 0.209 0.000 0.263 55 E C -0.785 175.891 176.600 0.126 0.000 0.879 55 E CA -0.453 56.017 56.400 0.117 0.000 0.762 55 E CB 0.752 30.503 29.700 0.084 0.000 1.166 55 E HN 0.229 nan 8.360 nan 0.000 0.415 56 N N 3.023 121.809 118.700 0.144 0.000 2.422 56 N HA 0.247 5.113 4.740 0.209 0.000 0.264 56 N C -0.688 174.902 175.510 0.132 0.000 1.063 56 N CA 0.004 53.149 53.050 0.158 0.000 0.959 56 N CB 1.374 39.988 38.487 0.212 0.000 1.087 56 N HN 0.616 nan 8.380 nan 0.000 0.483 57 T N -1.184 113.438 114.554 0.112 0.000 2.940 57 T HA 0.920 5.395 4.350 0.209 0.000 0.288 57 T C 0.384 175.126 174.700 0.070 0.000 1.045 57 T CA -0.874 61.272 62.100 0.076 0.000 1.018 57 T CB 2.304 71.206 68.868 0.055 0.000 1.151 57 T HN 0.547 nan 8.240 nan 0.000 0.529 58 G N -0.206 108.604 108.800 0.017 0.000 2.356 58 G HA2 0.301 4.386 3.960 0.209 0.000 0.300 58 G HA3 0.301 4.386 3.960 0.209 0.000 0.300 58 G C 0.057 174.878 174.900 -0.133 0.000 1.331 58 G CA -0.325 44.760 45.100 -0.025 0.000 0.905 58 G HN 1.378 nan 8.290 nan 0.000 0.587 59 I N -2.011 118.395 120.570 -0.274 0.000 3.793 59 I HA 0.416 4.712 4.170 0.209 0.000 0.315 59 I C 0.433 176.206 176.117 -0.573 0.000 1.275 59 I CA -0.095 60.958 61.300 -0.411 0.000 1.214 59 I CB -0.260 37.459 38.000 -0.469 0.000 1.018 59 I HN 0.335 nan 8.210 nan 0.000 0.439 60 H N 1.656 120.494 119.070 -0.386 0.000 2.670 60 H HA 0.687 5.368 4.556 0.208 0.000 0.361 60 H C -0.695 174.235 175.328 -0.663 0.000 1.169 60 H CA -0.809 54.877 56.048 -0.603 0.000 1.198 60 H CB 1.377 30.512 29.762 -1.044 0.000 1.700 60 H HN 0.291 nan 8.280 nan 0.000 0.542 61 E N 0.867 120.931 120.200 -0.227 0.000 2.429 61 E HA 0.550 5.025 4.350 0.209 0.000 0.276 61 E C -1.714 175.126 176.600 0.400 0.000 0.953 61 E CA -1.099 55.339 56.400 0.063 0.000 0.787 61 E CB 2.549 32.289 29.700 0.067 0.000 1.307 61 E HN 0.387 nan 8.360 nan 0.000 0.458 62 F N 0.897 121.061 119.950 0.357 0.000 2.605 62 F HA 0.461 5.102 4.527 0.191 0.000 0.320 62 F C -1.581 174.395 175.800 0.293 0.000 1.159 62 F CA -0.567 57.641 58.000 0.345 0.000 0.999 62 F CB 1.803 41.053 39.000 0.416 0.000 1.258 62 F HN 0.431 nan 8.300 nan 0.000 0.464 63 K N 3.757 123.857 120.400 -0.500 0.000 2.164 63 K HA 0.759 5.205 4.320 0.209 0.000 0.258 63 K C -0.733 175.452 176.600 -0.691 0.000 0.951 63 K CA -0.821 55.216 56.287 -0.417 0.000 0.844 63 K CB 2.171 34.528 32.500 -0.238 0.000 1.099 63 K HN 0.712 nan 8.250 nan 0.000 0.435 64 T N 0.467 114.806 114.554 -0.358 0.000 2.733 64 T HA 0.168 4.644 4.350 0.209 0.000 0.312 64 T C -1.934 172.696 174.700 -0.118 0.000 1.590 64 T CA -0.837 61.123 62.100 -0.233 0.000 1.005 64 T CB 1.298 70.116 68.868 -0.083 0.000 1.528 64 T HN 0.436 nan 8.240 nan 0.000 0.496 65 D N 1.368 121.728 120.400 -0.066 0.000 2.163 65 D HA 0.620 5.385 4.640 0.209 0.000 0.248 65 D C -0.118 176.140 176.300 -0.070 0.000 1.035 65 D CA -0.037 53.929 54.000 -0.056 0.000 0.872 65 D CB 1.793 42.579 40.800 -0.024 0.000 1.183 65 D HN 0.587 nan 8.370 nan 0.000 0.445 66 V N -1.334 118.495 119.914 -0.141 0.000 3.130 66 V HA 0.527 4.773 4.120 0.209 0.000 0.310 66 V C -0.136 175.903 176.094 -0.093 0.000 1.158 66 V CA -1.183 61.003 62.300 -0.191 0.000 1.029 66 V CB 1.381 32.804 31.823 -0.667 0.000 1.057 66 V HN 0.380 nan 8.190 nan 0.000 0.436 67 L N 1.909 123.159 121.223 0.044 0.000 2.485 67 L HA 0.467 4.933 4.340 0.209 0.000 0.275 67 L C 1.112 178.051 176.870 0.115 0.000 1.207 67 L CA 0.687 55.583 54.840 0.093 0.000 0.855 67 L CB 0.968 43.107 42.059 0.133 0.000 1.114 67 L HN 1.030 nan 8.230 nan 0.000 0.485 68 A N 2.181 125.032 122.820 0.050 0.000 2.585 68 A HA 0.545 4.990 4.320 0.209 0.000 0.266 68 A C 0.736 178.301 177.584 -0.031 0.000 1.178 68 A CA 0.292 52.337 52.037 0.013 0.000 0.966 68 A CB 0.197 19.163 19.000 -0.056 0.000 1.170 68 A HN 1.028 nan 8.150 nan 0.000 0.558 69 G N 0.419 109.209 108.800 -0.017 0.000 2.828 69 G HA2 -0.104 3.981 3.960 0.209 0.000 0.463 69 G HA3 -0.104 3.981 3.960 0.209 0.000 0.463 69 G C -3.031 171.789 174.900 -0.132 0.000 1.394 69 G CA -0.372 44.700 45.100 -0.047 0.000 0.862 69 G HN 0.358 nan 8.290 nan 0.000 0.540 70 P HA 0.438 nan 4.420 nan 0.000 0.276 70 P C -0.229 176.659 177.300 -0.687 0.000 1.235 70 P CA -0.019 62.790 63.100 -0.485 0.000 0.772 70 P CB 0.801 32.147 31.700 -0.591 0.000 0.871 71 L N 3.875 124.711 121.223 -0.645 0.000 2.313 71 L HA 0.358 4.823 4.340 0.209 0.000 0.283 71 L C 0.653 177.194 176.870 -0.549 0.000 1.013 71 L CA -0.577 53.913 54.840 -0.583 0.000 0.816 71 L CB 1.516 43.216 42.059 -0.598 0.000 1.236 71 L HN 0.459 nan 8.230 nan 0.000 0.419 72 W N 1.646 122.940 121.300 -0.011 0.000 3.256 72 W HA 0.115 4.904 4.660 0.215 0.000 0.269 72 W C 0.823 177.403 176.519 0.101 0.000 1.310 72 W CA -0.151 57.228 57.345 0.058 0.000 1.673 72 W CB 0.315 29.789 29.460 0.024 0.000 1.115 72 W HN 0.590 nan 8.180 nan 0.000 0.686 73 S N -2.044 113.782 115.700 0.211 0.000 2.611 73 S HA 0.077 4.672 4.470 0.209 0.000 0.270 73 S C 0.179 174.891 174.600 0.187 0.000 1.131 73 S CA -0.734 57.618 58.200 0.254 0.000 0.826 73 S CB 0.742 64.052 63.200 0.185 0.000 1.095 73 S HN 0.134 nan 8.310 nan 0.000 0.461 74 N N 0.455 119.383 118.700 0.379 0.000 2.166 74 N HA -0.166 4.700 4.740 0.209 0.000 0.186 74 N C 0.489 176.060 175.510 0.102 0.000 1.019 74 N CA 1.698 54.984 53.050 0.393 0.000 0.856 74 N CB -0.277 38.464 38.487 0.423 0.000 0.993 74 N HN 0.624 nan 8.380 nan 0.000 0.426 75 D N 0.863 121.313 120.400 0.083 0.000 2.117 75 D HA -0.183 4.583 4.640 0.209 0.000 0.197 75 D C 1.673 177.951 176.300 -0.036 0.000 0.987 75 D CA 0.936 54.956 54.000 0.034 0.000 0.829 75 D CB -0.255 40.571 40.800 0.044 0.000 0.961 75 D HN 0.527 nan 8.370 nan 0.000 0.460 76 E N 0.412 120.570 120.200 -0.069 0.000 2.072 76 E HA -0.099 4.376 4.350 0.209 0.000 0.190 76 E C 2.006 178.434 176.600 -0.288 0.000 0.982 76 E CA 0.837 57.160 56.400 -0.128 0.000 0.803 76 E CB 0.054 29.709 29.700 -0.075 0.000 0.755 76 E HN 0.139 nan 8.360 nan 0.000 0.453 77 A N 0.994 123.509 122.820 -0.509 0.000 1.902 77 A HA -0.203 4.243 4.320 0.209 0.000 0.217 77 A C 2.141 179.409 177.584 -0.527 0.000 1.181 77 A CA 1.333 52.860 52.037 -0.850 0.000 0.623 77 A CB -0.427 17.387 19.000 -1.977 0.000 0.818 77 A HN 0.248 nan 8.150 nan 0.000 0.443 78 Q N -0.419 119.248 119.800 -0.221 0.000 2.224 78 Q HA -0.131 4.335 4.340 0.209 0.000 0.203 78 Q C 1.976 177.950 176.000 -0.043 0.000 0.970 78 Q CA 1.711 57.528 55.803 0.025 0.000 0.865 78 Q CB -0.281 28.516 28.738 0.099 0.000 0.922 78 Q HN 0.832 nan 8.270 nan 0.000 0.445 79 K N 0.375 120.709 120.400 -0.109 0.000 2.076 79 K HA 0.003 4.449 4.320 0.209 0.000 0.204 79 K C 1.949 178.463 176.600 -0.143 0.000 1.051 79 K CA 0.502 56.734 56.287 -0.091 0.000 0.949 79 K CB 0.151 32.608 32.500 -0.072 0.000 0.726 79 K HN 0.118 nan 8.250 nan 0.000 0.443 80 L N -0.096 120.990 121.223 -0.229 0.000 2.307 80 L HA 0.106 4.571 4.340 0.209 0.000 0.211 80 L C 2.427 179.071 176.870 -0.377 0.000 1.099 80 L CA 0.538 55.228 54.840 -0.250 0.000 0.816 80 L CB -0.399 41.517 42.059 -0.239 0.000 0.952 80 L HN 0.365 nan 8.230 nan 0.000 0.455 81 G N 1.709 110.111 108.800 -0.662 0.000 2.574 81 G HA2 -0.248 3.837 3.960 0.209 0.000 0.220 81 G HA3 -0.248 3.837 3.960 0.209 0.000 0.220 81 G C -0.718 173.766 174.900 -0.693 0.000 1.173 81 G CA 1.003 45.344 45.100 -1.265 0.000 0.772 81 G HN 0.302 nan 8.290 nan 0.000 0.585 82 P HA -0.069 nan 4.420 nan 0.000 0.215 82 P C 1.957 179.232 177.300 -0.041 0.000 1.153 82 P CA 1.384 64.475 63.100 -0.016 0.000 0.853 82 P CB -0.043 31.682 31.700 0.042 0.000 0.788 83 Q N -1.065 118.685 119.800 -0.084 0.000 2.123 83 Q HA -0.051 4.414 4.340 0.209 0.000 0.199 83 Q C 2.166 178.143 176.000 -0.039 0.000 0.966 83 Q CA 1.032 56.803 55.803 -0.053 0.000 0.845 83 Q CB -0.471 28.229 28.738 -0.064 0.000 0.907 83 Q HN 0.286 nan 8.270 nan 0.000 0.439 84 I N 0.616 121.136 120.570 -0.083 0.000 2.315 84 I HA -0.236 4.060 4.170 0.209 0.000 0.248 84 I C 2.374 178.563 176.117 0.121 0.000 1.117 84 I CA 0.839 62.134 61.300 -0.007 0.000 1.404 84 I CB -0.340 37.613 38.000 -0.078 0.000 1.071 84 I HN 0.149 nan 8.210 nan 0.000 0.419 85 A N 0.821 123.665 122.820 0.039 0.000 1.933 85 A HA -0.136 4.309 4.320 0.209 0.000 0.218 85 A C 2.539 180.209 177.584 0.144 0.000 1.175 85 A CA 1.721 53.816 52.037 0.097 0.000 0.628 85 A CB -0.726 18.325 19.000 0.086 0.000 0.814 85 A HN 0.422 nan 8.150 nan 0.000 0.444 86 A N 0.375 123.253 122.820 0.096 0.000 1.972 86 A HA -0.082 4.363 4.320 0.209 0.000 0.219 86 A C 2.410 180.063 177.584 0.115 0.000 1.169 86 A CA 2.119 54.213 52.037 0.095 0.000 0.635 86 A CB -0.909 18.120 19.000 0.048 0.000 0.810 86 A HN 1.062 nan 8.150 nan 0.000 0.446 87 S N -2.106 113.651 115.700 0.095 0.000 2.507 87 S HA -0.079 4.517 4.470 0.209 0.000 0.235 87 S C 1.227 175.814 174.600 -0.021 0.000 0.988 87 S CA 0.988 59.199 58.200 0.018 0.000 0.944 87 S CB -0.600 62.565 63.200 -0.059 0.000 0.762 87 S HN 0.585 nan 8.310 nan 0.000 0.526 88 Y N 1.230 121.578 120.300 0.080 0.000 2.467 88 Y HA 0.431 5.169 4.550 0.314 0.000 0.250 88 Y C 1.646 177.654 175.900 0.180 0.000 1.155 88 Y CA -0.275 57.903 58.100 0.129 0.000 1.249 88 Y CB 0.361 38.858 38.460 0.061 0.000 1.146 88 Y HN 0.365 nan 8.280 nan 0.000 0.524 89 G N 0.760 109.727 108.800 0.278 0.000 2.246 89 G HA2 -0.042 4.044 3.960 0.209 0.000 0.273 89 G HA3 -0.042 4.044 3.960 0.209 0.000 0.273 89 G C 0.052 175.088 174.900 0.228 0.000 1.055 89 G CA 0.277 45.539 45.100 0.269 0.000 0.851 89 G HN 0.671 nan 8.290 nan 0.000 0.500 90 A N -1.192 121.697 122.820 0.115 0.000 2.524 90 A HA 0.914 5.359 4.320 0.209 0.000 0.289 90 A C -0.333 177.268 177.584 0.029 0.000 1.248 90 A CA -0.525 51.507 52.037 -0.007 0.000 0.712 90 A CB 1.097 19.872 19.000 -0.374 0.000 1.312 90 A HN 0.365 nan 8.150 nan 0.000 0.441 91 E N -0.408 119.799 120.200 0.012 0.000 2.212 91 E HA 0.483 4.959 4.350 0.209 0.000 0.270 91 E C -1.603 175.054 176.600 0.094 0.000 0.956 91 E CA -0.531 55.905 56.400 0.060 0.000 0.825 91 E CB 2.076 31.804 29.700 0.048 0.000 1.167 91 E HN 0.442 nan 8.360 nan 0.000 0.400 92 F N 1.868 121.793 119.950 -0.042 0.000 2.410 92 F HA 0.132 4.782 4.527 0.205 0.000 0.348 92 F C 1.289 177.072 175.800 -0.030 0.000 1.106 92 F CA -0.470 57.503 58.000 -0.045 0.000 1.163 92 F CB 1.138 40.117 39.000 -0.036 0.000 1.129 92 F HN 0.436 nan 8.300 nan 0.000 0.516 93 T N 1.108 115.358 114.554 -0.506 0.000 3.067 93 T HA 0.311 4.786 4.350 0.209 0.000 0.257 93 T C 1.408 175.668 174.700 -0.733 0.000 1.105 93 T CA 0.624 62.438 62.100 -0.477 0.000 1.104 93 T CB -0.219 68.480 68.868 -0.282 0.000 0.925 93 T HN 1.407 nan 8.240 nan 0.000 0.498 94 G N 0.552 108.355 108.800 -1.661 0.000 2.238 94 G HA2 -0.172 3.913 3.960 0.209 0.000 0.217 94 G HA3 -0.172 3.913 3.960 0.209 0.000 0.217 94 G C -0.046 174.606 174.900 -0.414 0.000 0.996 94 G CA -0.289 44.151 45.100 -1.101 0.000 0.632 94 G HN 0.601 nan 8.290 nan 0.000 0.503 95 Q N 0.340 119.951 119.800 -0.315 0.000 2.259 95 Q HA 0.610 5.076 4.340 0.209 0.000 0.249 95 Q C 0.232 176.419 176.000 0.310 0.000 0.914 95 Q CA -0.076 55.735 55.803 0.014 0.000 0.904 95 Q CB 1.580 30.279 28.738 -0.065 0.000 1.213 95 Q HN 0.891 nan 8.270 nan 0.000 0.428 96 W N 1.228 122.569 121.300 0.068 0.000 3.057 96 W HA 0.630 5.413 4.660 0.206 0.000 0.328 96 W C -1.570 174.965 176.519 0.027 0.000 1.232 96 W CA -0.896 56.503 57.345 0.091 0.000 1.187 96 W CB 0.873 30.436 29.460 0.171 0.000 1.417 96 W HN 0.719 nan 8.180 nan 0.000 0.569 97 R N 0.284 120.727 120.500 -0.095 0.000 2.664 97 R HA 0.528 4.994 4.340 0.209 0.000 0.266 97 R C -1.571 174.679 176.300 -0.083 0.000 1.046 97 R CA -0.716 55.138 56.100 -0.410 0.000 0.885 97 R CB 1.469 31.595 30.300 -0.290 0.000 1.254 97 R HN 0.289 nan 8.270 nan 0.000 0.465 98 T N 2.793 117.262 114.554 -0.141 0.000 2.780 98 T HA 0.271 4.747 4.350 0.209 0.000 0.294 98 T C 1.305 175.980 174.700 -0.041 0.000 0.949 98 T CA -0.597 61.493 62.100 -0.017 0.000 1.074 98 T CB 0.606 69.464 68.868 -0.016 0.000 0.910 98 T HN 0.614 nan 8.240 nan 0.000 0.501 99 I N 0.950 121.509 120.570 -0.018 0.000 3.462 99 I HA 0.374 4.670 4.170 0.209 0.000 0.290 99 I C -0.117 175.994 176.117 -0.011 0.000 1.236 99 I CA 0.098 61.388 61.300 -0.017 0.000 1.418 99 I CB 0.486 38.483 38.000 -0.005 0.000 1.102 99 I HN 0.195 nan 8.210 nan 0.000 0.441 100 V N 2.336 122.245 119.914 -0.010 0.000 2.509 100 V HA 0.245 4.491 4.120 0.209 0.000 0.289 100 V C -0.500 175.595 176.094 0.003 0.000 1.026 100 V CA -0.560 61.741 62.300 0.001 0.000 0.872 100 V CB 1.389 33.217 31.823 0.008 0.000 1.017 100 V HN 0.191 nan 8.190 nan 0.000 0.436 101 E N 3.369 123.580 120.200 0.018 0.000 2.765 101 E HA 0.263 4.738 4.350 0.209 0.000 0.256 101 E C 1.387 178.036 176.600 0.082 0.000 0.935 101 E CA 1.785 58.212 56.400 0.045 0.000 0.954 101 E CB 0.345 30.080 29.700 0.058 0.000 0.908 101 E HN 1.155 nan 8.360 nan 0.000 0.500 102 G N 2.352 111.225 108.800 0.121 0.000 2.175 102 G HA2 -0.286 3.800 3.960 0.209 0.000 0.265 102 G HA3 -0.286 3.800 3.960 0.209 0.000 0.265 102 G C 0.651 175.661 174.900 0.184 0.000 0.979 102 G CA 0.525 45.794 45.100 0.283 0.000 0.663 102 G HN 0.482 nan 8.290 nan 0.000 0.533 103 V N -1.849 118.080 119.914 0.025 0.000 3.141 103 V HA 0.654 4.899 4.120 0.209 0.000 0.225 103 V C 0.309 176.378 176.094 -0.042 0.000 1.352 103 V CA 1.640 63.955 62.300 0.024 0.000 1.316 103 V CB 0.733 32.580 31.823 0.040 0.000 1.126 103 V HN 0.416 nan 8.190 nan 0.000 0.493 104 M N -0.160 119.401 119.600 -0.064 0.000 2.421 104 M HA 0.691 5.297 4.480 0.209 0.000 0.287 104 M C -1.386 174.882 176.300 -0.054 0.000 1.183 104 M CA -0.098 55.166 55.300 -0.060 0.000 0.916 104 M CB 2.317 34.910 32.600 -0.012 0.000 1.701 104 M HN 0.076 nan 8.290 nan 0.000 0.470 105 S N 1.712 117.387 115.700 -0.041 0.000 2.634 105 S HA 0.970 5.566 4.470 0.209 0.000 0.296 105 S C -1.313 173.325 174.600 0.063 0.000 1.104 105 S CA -0.701 57.527 58.200 0.046 0.000 0.920 105 S CB 2.028 65.294 63.200 0.110 0.000 1.111 105 S HN 1.002 nan 8.310 nan 0.000 0.493 106 V N -0.285 119.702 119.914 0.122 0.000 2.962 106 V HA 0.845 5.090 4.120 0.209 0.000 0.313 106 V C -0.805 175.392 176.094 0.173 0.000 1.099 106 V CA -1.104 61.250 62.300 0.090 0.000 0.971 106 V CB 1.260 33.111 31.823 0.047 0.000 1.028 106 V HN 0.949 nan 8.190 nan 0.000 0.430 107 I N -0.023 120.614 120.570 0.111 0.000 2.740 107 I HA 0.654 4.950 4.170 0.209 0.000 0.303 107 I C -0.397 175.807 176.117 0.146 0.000 1.044 107 I CA -0.808 60.631 61.300 0.232 0.000 1.064 107 I CB 2.023 40.096 38.000 0.121 0.000 1.249 107 I HN 0.895 nan 8.210 nan 0.000 0.433 108 Q N 5.613 125.537 119.800 0.206 0.000 2.274 108 Q HA 0.568 5.034 4.340 0.209 0.000 0.256 108 Q C -0.954 175.067 176.000 0.035 0.000 0.927 108 Q CA -0.671 55.154 55.803 0.038 0.000 0.939 108 Q CB 1.323 30.047 28.738 -0.024 0.000 1.201 108 Q HN 0.771 nan 8.270 nan 0.000 0.426 109 I N 0.126 120.645 120.570 -0.086 0.000 2.750 109 I HA 0.622 4.918 4.170 0.209 0.000 0.308 109 I C -1.045 174.962 176.117 -0.184 0.000 1.016 109 I CA -1.100 60.118 61.300 -0.135 0.000 1.098 109 I CB 1.969 39.788 38.000 -0.302 0.000 1.279 109 I HN 0.451 nan 8.210 nan 0.000 0.454 110 K N 3.812 124.123 120.400 -0.149 0.000 2.535 110 K HA 0.413 4.858 4.320 0.209 0.000 0.253 110 K C -1.853 174.752 176.600 0.009 0.000 0.953 110 K CA -0.540 55.714 56.287 -0.057 0.000 0.863 110 K CB 1.072 33.560 32.500 -0.020 0.000 1.111 110 K HN 0.651 nan 8.250 nan 0.000 0.431 111 Y N 1.379 121.797 120.300 0.196 0.000 2.299 111 Y HA 0.208 4.839 4.550 0.135 0.000 0.326 111 Y C 0.526 176.611 175.900 0.308 0.000 1.164 111 Y CA -0.028 58.244 58.100 0.286 0.000 1.234 111 Y CB 1.886 40.583 38.460 0.396 0.000 1.219 111 Y HN 0.386 nan 8.280 nan 0.000 0.497 112 T N 5.362 120.181 114.554 0.442 0.000 2.812 112 T HA 0.591 5.066 4.350 0.209 0.000 0.282 112 T C -1.106 173.793 174.700 0.332 0.000 0.990 112 T CA -0.595 61.652 62.100 0.246 0.000 0.960 112 T CB 0.265 69.215 68.868 0.136 0.000 0.948 112 T HN 0.492 nan 8.240 nan 0.000 0.438 113 F N 0.000 120.060 119.950 0.184 0.000 2.286 113 F HA 0.000 4.655 4.527 0.213 0.000 0.279 113 F CA 0.000 58.095 58.000 0.159 0.000 1.383 113 F CB 0.000 39.060 39.000 0.100 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574