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 1gn0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDQFECINVA DAHQKLQEKE AVLVDIRDPQ SFAMGHAVQA FHLTNDTLGA DATA SEQUENCE FMRDNDFDTP VMVMCYHGNS SKGAAQYLLQ QGYDVVYSID GGFEAWQRQF DATA SEQUENCE PAEVAYGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 D N -0.957 119.437 120.400 -0.010 0.000 2.368 2 D HA 0.251 4.912 4.640 0.034 0.000 0.218 2 D C -0.418 175.888 176.300 0.010 0.000 1.112 2 D CA 0.272 54.269 54.000 -0.005 0.000 0.834 2 D CB 0.328 41.119 40.800 -0.014 0.000 0.953 2 D HN 0.588 nan 8.370 nan 0.000 0.505 3 Q N -0.307 119.495 119.800 0.003 0.000 2.423 3 Q HA 0.481 4.842 4.340 0.034 0.000 0.278 3 Q C -0.972 175.041 176.000 0.021 0.000 1.097 3 Q CA -1.189 54.602 55.803 -0.020 0.000 0.809 3 Q CB 2.339 31.017 28.738 -0.101 0.000 1.391 3 Q HN 0.246 nan 8.270 nan 0.000 0.428 4 F N -1.339 118.596 119.950 -0.025 0.000 2.457 4 F HA 0.725 5.289 4.527 0.062 0.000 0.330 4 F C -0.326 175.473 175.800 -0.001 0.000 1.069 4 F CA -0.835 57.133 58.000 -0.052 0.000 1.009 4 F CB 1.041 40.022 39.000 -0.032 0.000 1.276 4 F HN 0.343 nan 8.300 nan 0.000 0.492 5 E N 0.141 120.471 120.200 0.217 0.000 2.288 5 E HA 0.441 4.811 4.350 0.034 0.000 0.268 5 E C -1.605 175.230 176.600 0.392 0.000 0.885 5 E CA -1.085 55.430 56.400 0.191 0.000 0.767 5 E CB 2.030 31.885 29.700 0.259 0.000 1.220 5 E HN 0.655 nan 8.360 nan 0.000 0.427 6 C N 3.309 122.766 119.300 0.262 0.000 2.347 6 C HA 0.542 5.023 4.460 0.034 0.000 0.353 6 C C 0.328 175.445 174.990 0.211 0.000 1.273 6 C CA -0.565 58.615 59.018 0.271 0.000 1.861 6 C CB -1.446 26.418 27.740 0.206 0.000 2.420 6 C HN 0.571 nan 8.230 nan 0.000 0.542 7 I N 1.920 122.608 120.570 0.197 0.000 2.892 7 I HA 0.689 4.879 4.170 0.034 0.000 0.306 7 I C -0.546 175.645 176.117 0.122 0.000 1.078 7 I CA -0.706 60.665 61.300 0.120 0.000 1.032 7 I CB 1.943 39.957 38.000 0.022 0.000 1.229 7 I HN 0.661 nan 8.210 nan 0.000 0.435 8 N N 2.410 121.173 118.700 0.104 0.000 2.458 8 N HA 0.314 5.074 4.740 0.034 0.000 0.271 8 N C 0.860 176.471 175.510 0.168 0.000 1.210 8 N CA -0.324 52.799 53.050 0.121 0.000 0.978 8 N CB 1.347 39.887 38.487 0.087 0.000 1.206 8 N HN 0.651 nan 8.380 nan 0.000 0.536 9 V N -3.496 116.545 119.914 0.212 0.000 2.626 9 V HA -0.063 4.078 4.120 0.034 0.000 0.252 9 V C 1.975 178.296 176.094 0.377 0.000 1.067 9 V CA 1.637 64.151 62.300 0.357 0.000 1.081 9 V CB -1.615 30.447 31.823 0.398 0.000 0.686 9 V HN 0.774 nan 8.190 nan 0.000 0.468 10 A N 0.569 123.545 122.820 0.260 0.000 1.898 10 A HA -0.207 4.134 4.320 0.034 0.000 0.216 10 A C 2.092 179.796 177.584 0.199 0.000 1.181 10 A CA 1.843 54.046 52.037 0.277 0.000 0.620 10 A CB -0.804 18.281 19.000 0.141 0.000 0.819 10 A HN 0.572 nan 8.150 nan 0.000 0.442 11 D N 0.141 120.622 120.400 0.134 0.000 2.097 11 D HA -0.069 4.591 4.640 0.034 0.000 0.195 11 D C 2.143 178.480 176.300 0.063 0.000 0.989 11 D CA 1.666 55.708 54.000 0.070 0.000 0.827 11 D CB -0.298 40.518 40.800 0.028 0.000 0.966 11 D HN 0.299 nan 8.370 nan 0.000 0.456 12 A N 0.160 123.051 122.820 0.119 0.000 1.908 12 A HA -0.235 4.105 4.320 0.034 0.000 0.218 12 A C 2.300 180.008 177.584 0.207 0.000 1.181 12 A CA 1.843 53.964 52.037 0.140 0.000 0.627 12 A CB -1.132 18.010 19.000 0.236 0.000 0.818 12 A HN 0.537 nan 8.150 nan 0.000 0.445 13 H N -0.675 118.474 119.070 0.131 0.000 2.421 13 H HA -0.129 4.446 4.556 0.032 0.000 0.298 13 H C 2.126 177.412 175.328 -0.071 0.000 1.087 13 H CA 1.884 57.902 56.048 -0.049 0.000 1.330 13 H CB -0.045 29.258 29.762 -0.765 0.000 1.388 13 H HN 0.695 nan 8.280 nan 0.000 0.526 14 Q N 0.735 120.551 119.800 0.027 0.000 2.079 14 Q HA -0.098 4.262 4.340 0.034 0.000 0.200 14 Q C 2.203 178.175 176.000 -0.048 0.000 0.974 14 Q CA 1.139 56.929 55.803 -0.022 0.000 0.840 14 Q CB 0.220 28.983 28.738 0.041 0.000 0.898 14 Q HN 0.420 nan 8.270 nan 0.000 0.430 15 K N 0.005 120.388 120.400 -0.028 0.000 2.097 15 K HA -0.162 4.178 4.320 0.034 0.000 0.206 15 K C 2.042 178.624 176.600 -0.030 0.000 1.049 15 K CA 0.854 57.123 56.287 -0.030 0.000 0.933 15 K CB -0.074 32.395 32.500 -0.051 0.000 0.717 15 K HN 0.150 nan 8.250 nan 0.000 0.442 16 L N 1.594 122.792 121.223 -0.041 0.000 2.027 16 L HA -0.152 4.208 4.340 0.034 0.000 0.206 16 L C 2.504 179.316 176.870 -0.096 0.000 1.074 16 L CA 1.706 56.516 54.840 -0.050 0.000 0.745 16 L CB -0.531 41.512 42.059 -0.027 0.000 0.898 16 L HN 0.186 nan 8.230 nan 0.000 0.433 17 Q N 0.048 119.736 119.800 -0.186 0.000 2.170 17 Q HA -0.214 4.146 4.340 0.034 0.000 0.203 17 Q C 1.657 177.606 176.000 -0.085 0.000 0.976 17 Q CA 1.547 57.245 55.803 -0.175 0.000 0.858 17 Q CB 0.024 28.609 28.738 -0.254 0.000 0.907 17 Q HN 0.640 nan 8.270 nan 0.000 0.433 18 E N 0.277 120.440 120.200 -0.062 0.000 2.502 18 E HA -0.030 4.340 4.350 0.034 0.000 0.194 18 E C -0.247 176.343 176.600 -0.016 0.000 1.062 18 E CA -0.008 56.374 56.400 -0.029 0.000 0.867 18 E CB 0.153 29.842 29.700 -0.018 0.000 0.888 18 E HN 0.269 nan 8.360 nan 0.000 0.510 19 K N -0.084 120.305 120.400 -0.018 0.000 3.129 19 K HA -0.275 4.065 4.320 0.034 0.000 0.273 19 K C 0.268 176.874 176.600 0.010 0.000 1.123 19 K CA 0.823 57.107 56.287 -0.004 0.000 0.800 19 K CB -1.547 30.950 32.500 -0.004 0.000 1.238 19 K HN 0.294 nan 8.250 nan 0.000 0.492 20 E N -0.203 120.006 120.200 0.016 0.000 2.318 20 E HA 0.121 4.491 4.350 0.034 0.000 0.193 20 E C 0.585 177.223 176.600 0.065 0.000 0.998 20 E CA 0.701 57.123 56.400 0.037 0.000 0.859 20 E CB 0.424 30.146 29.700 0.037 0.000 0.812 20 E HN 0.472 nan 8.360 nan 0.000 0.492 21 A N 0.697 123.553 122.820 0.060 0.000 2.556 21 A HA 0.541 4.882 4.320 0.034 0.000 0.294 21 A C -0.623 177.003 177.584 0.071 0.000 1.091 21 A CA -0.825 51.269 52.037 0.095 0.000 0.704 21 A CB 1.377 20.459 19.000 0.135 0.000 1.300 21 A HN 0.022 nan 8.150 nan 0.000 0.406 22 V N -0.769 119.197 119.914 0.088 0.000 2.837 22 V HA 0.865 5.005 4.120 0.034 0.000 0.310 22 V C -0.456 175.685 176.094 0.078 0.000 1.059 22 V CA -0.772 61.574 62.300 0.077 0.000 1.004 22 V CB 1.307 33.184 31.823 0.090 0.000 1.045 22 V HN 1.189 nan 8.190 nan 0.000 0.465 23 L N 4.875 126.130 121.223 0.053 0.000 2.333 23 L HA 0.822 5.183 4.340 0.034 0.000 0.280 23 L C -0.361 176.520 176.870 0.019 0.000 1.004 23 L CA -0.327 54.517 54.840 0.007 0.000 0.820 23 L CB 1.693 43.714 42.059 -0.065 0.000 1.247 23 L HN 0.925 nan 8.230 nan 0.000 0.416 24 V N 1.144 121.032 119.914 -0.043 0.000 2.604 24 V HA 0.679 4.819 4.120 0.034 0.000 0.305 24 V C -1.101 174.909 176.094 -0.140 0.000 1.043 24 V CA -0.571 61.672 62.300 -0.095 0.000 0.888 24 V CB 1.740 33.392 31.823 -0.286 0.000 0.995 24 V HN 0.806 nan 8.190 nan 0.000 0.429 25 D N 3.922 124.218 120.400 -0.173 0.000 2.381 25 D HA 0.416 5.076 4.640 0.034 0.000 0.235 25 D C 0.639 176.774 176.300 -0.276 0.000 1.068 25 D CA -0.577 53.330 54.000 -0.155 0.000 0.832 25 D CB 1.810 42.622 40.800 0.019 0.000 1.101 25 D HN 0.794 nan 8.370 nan 0.000 0.515 26 I N 0.550 120.959 120.570 -0.268 0.000 3.904 26 I HA 0.314 4.504 4.170 0.034 0.000 0.333 26 I C 0.668 176.626 176.117 -0.265 0.000 1.361 26 I CA -0.618 60.494 61.300 -0.314 0.000 1.116 26 I CB 0.077 37.922 38.000 -0.257 0.000 1.028 26 I HN -0.099 nan 8.210 nan 0.000 0.398 27 R N 2.953 123.282 120.500 -0.285 0.000 2.801 27 R HA 0.081 4.442 4.340 0.034 0.000 0.273 27 R C 0.184 176.479 176.300 -0.008 0.000 1.080 27 R CA -0.117 55.761 56.100 -0.371 0.000 1.197 27 R CB 0.344 30.291 30.300 -0.589 0.000 1.109 27 R HN 0.417 nan 8.270 nan 0.000 0.535 28 D N 1.304 121.758 120.400 0.090 0.000 2.368 28 D HA -0.011 4.649 4.640 0.034 0.000 0.240 28 D C -1.852 174.476 176.300 0.046 0.000 1.169 28 D CA -1.330 52.745 54.000 0.126 0.000 0.906 28 D CB 0.680 41.572 40.800 0.153 0.000 1.187 28 D HN 0.140 nan 8.370 nan 0.000 0.435 29 P HA -0.165 nan 4.420 nan 0.000 0.215 29 P C 1.552 178.809 177.300 -0.072 0.000 1.153 29 P CA 1.505 64.488 63.100 -0.195 0.000 0.853 29 P CB 0.141 31.780 31.700 -0.102 0.000 0.788 30 Q N -0.511 119.284 119.800 -0.009 0.000 2.020 30 Q HA -0.120 4.240 4.340 0.034 0.000 0.202 30 Q C 2.385 178.395 176.000 0.018 0.000 0.982 30 Q CA 1.854 57.664 55.803 0.011 0.000 0.838 30 Q CB -0.692 28.062 28.738 0.027 0.000 0.899 30 Q HN 0.194 nan 8.270 nan 0.000 0.423 31 S N 0.623 116.350 115.700 0.045 0.000 2.374 31 S HA -0.180 4.310 4.470 0.034 0.000 0.227 31 S C 1.537 176.098 174.600 -0.064 0.000 1.037 31 S CA 1.231 59.453 58.200 0.036 0.000 1.024 31 S CB -0.408 62.883 63.200 0.151 0.000 0.861 31 S HN 0.339 nan 8.310 nan 0.000 0.456 32 F N 2.350 122.151 119.950 -0.247 0.000 2.102 32 F HA -0.116 4.431 4.527 0.033 0.000 0.298 32 F C 2.312 178.028 175.800 -0.140 0.000 1.105 32 F CA 1.126 58.933 58.000 -0.321 0.000 1.239 32 F CB -0.697 37.957 39.000 -0.576 0.000 0.991 32 F HN 0.179 nan 8.300 nan 0.000 0.474 33 A N -0.127 122.647 122.820 -0.077 0.000 2.015 33 A HA -0.130 4.210 4.320 0.034 0.000 0.219 33 A C 2.087 179.655 177.584 -0.026 0.000 1.163 33 A CA 1.401 53.399 52.037 -0.065 0.000 0.646 33 A CB -0.622 18.380 19.000 0.003 0.000 0.806 33 A HN 0.386 nan 8.150 nan 0.000 0.448 34 M N -0.881 118.704 119.600 -0.025 0.000 2.549 34 M HA 0.095 4.595 4.480 0.034 0.000 0.260 34 M C 0.865 177.222 176.300 0.095 0.000 1.076 34 M CA 1.132 56.472 55.300 0.066 0.000 1.090 34 M CB -1.087 31.542 32.600 0.048 0.000 1.418 34 M HN 0.536 nan 8.290 nan 0.000 0.486 35 G N 1.006 109.655 108.800 -0.251 0.000 2.158 35 G HA2 0.236 4.216 3.960 0.034 0.000 0.238 35 G HA3 0.236 4.216 3.960 0.034 0.000 0.238 35 G C -1.075 173.250 174.900 -0.959 0.000 1.723 35 G CA -0.945 43.823 45.100 -0.552 0.000 0.911 35 G HN 0.519 nan 8.290 nan 0.000 0.741 36 H N 0.218 118.791 119.070 -0.829 0.000 3.008 36 H HA 0.831 5.407 4.556 0.033 0.000 0.354 36 H C 0.170 175.342 175.328 -0.259 0.000 1.252 36 H CA -0.593 54.983 56.048 -0.788 0.000 1.117 36 H CB 1.481 30.605 29.762 -1.063 0.000 1.857 36 H HN 1.339 nan 8.280 nan 0.000 0.547 37 A N 1.731 124.515 122.820 -0.061 0.000 2.511 37 A HA 0.302 4.642 4.320 0.034 0.000 0.242 37 A C 0.515 178.081 177.584 -0.030 0.000 1.069 37 A CA -0.371 51.520 52.037 -0.243 0.000 0.763 37 A CB -0.186 18.110 19.000 -1.174 0.000 1.001 37 A HN 0.453 nan 8.150 nan 0.000 0.498 38 V N 3.871 123.815 119.914 0.051 0.000 2.694 38 V HA -0.009 4.132 4.120 0.034 0.000 0.306 38 V C 1.147 177.285 176.094 0.074 0.000 1.054 38 V CA 1.278 63.619 62.300 0.068 0.000 1.161 38 V CB 0.065 31.947 31.823 0.098 0.000 0.916 38 V HN 1.127 nan 8.190 nan 0.000 0.490 39 Q N 0.217 120.080 119.800 0.105 0.000 2.371 39 Q HA -0.192 4.168 4.340 0.034 0.000 0.169 39 Q C 0.579 176.637 176.000 0.098 0.000 0.577 39 Q CA 0.956 56.813 55.803 0.090 0.000 1.340 39 Q CB -1.250 27.519 28.738 0.052 0.000 1.201 39 Q HN 1.076 nan 8.270 nan 0.000 0.984 40 A N 0.819 123.702 122.820 0.104 0.000 2.425 40 A HA 0.477 4.817 4.320 0.034 0.000 0.249 40 A C -0.452 177.242 177.584 0.182 0.000 1.084 40 A CA -0.027 52.076 52.037 0.110 0.000 0.781 40 A CB 0.071 19.135 19.000 0.106 0.000 1.019 40 A HN 0.261 nan 8.150 nan 0.000 0.490 41 F N 3.140 123.074 119.950 -0.027 0.000 2.410 41 F HA 0.253 4.800 4.527 0.033 0.000 0.349 41 F C 0.712 176.333 175.800 -0.299 0.000 1.117 41 F CA -0.327 57.618 58.000 -0.090 0.000 1.104 41 F CB 0.659 39.647 39.000 -0.020 0.000 1.122 41 F HN 0.710 nan 8.300 nan 0.000 0.483 42 H N 7.746 126.084 119.070 -1.221 0.000 3.086 42 H HA 0.190 4.767 4.556 0.034 0.000 0.265 42 H C -1.242 173.461 175.328 -1.041 0.000 1.092 42 H CA -0.346 54.870 56.048 -1.386 0.000 1.487 42 H CB 0.733 29.433 29.762 -1.770 0.000 1.514 42 H HN 0.598 nan 8.280 nan 0.000 0.497 43 L N 6.752 127.425 121.223 -0.916 0.000 2.276 43 L HA 0.245 4.605 4.340 0.034 0.000 0.286 43 L C -0.193 176.302 176.870 -0.624 0.000 1.024 43 L CA -0.197 54.315 54.840 -0.547 0.000 0.826 43 L CB 1.084 42.889 42.059 -0.422 0.000 1.211 43 L HN 0.695 nan 8.230 nan 0.000 0.422 44 T N 0.453 114.693 114.554 -0.523 0.000 2.858 44 T HA 0.310 4.681 4.350 0.034 0.000 0.285 44 T C 1.127 175.697 174.700 -0.216 0.000 1.052 44 T CA -0.184 61.681 62.100 -0.393 0.000 1.009 44 T CB 0.909 69.543 68.868 -0.390 0.000 1.241 44 T HN 0.593 nan 8.240 nan 0.000 0.542 45 N N 0.789 119.387 118.700 -0.170 0.000 2.094 45 N HA -0.219 4.541 4.740 0.034 0.000 0.191 45 N C 0.741 176.215 175.510 -0.060 0.000 1.023 45 N CA 1.994 54.980 53.050 -0.106 0.000 0.857 45 N CB -0.751 37.678 38.487 -0.097 0.000 1.013 45 N HN 0.624 nan 8.380 nan 0.000 0.426 46 D N 0.066 120.422 120.400 -0.072 0.000 2.224 46 D HA -0.059 4.601 4.640 0.034 0.000 0.205 46 D C 1.487 177.777 176.300 -0.017 0.000 0.965 46 D CA 1.657 55.634 54.000 -0.039 0.000 0.852 46 D CB -0.130 40.645 40.800 -0.043 0.000 0.947 46 D HN 0.661 nan 8.370 nan 0.000 0.494 47 T N -1.729 112.803 114.554 -0.038 0.000 3.069 47 T HA 0.067 4.437 4.350 0.034 0.000 0.252 47 T C 1.776 176.568 174.700 0.153 0.000 1.053 47 T CA -0.242 61.887 62.100 0.049 0.000 0.964 47 T CB 0.045 68.894 68.868 -0.031 0.000 1.005 47 T HN -0.055 nan 8.240 nan 0.000 0.532 48 L N 2.410 123.686 121.223 0.088 0.000 2.046 48 L HA 0.260 4.620 4.340 0.034 0.000 0.208 48 L C 2.495 179.484 176.870 0.199 0.000 1.077 48 L CA 2.162 57.091 54.840 0.149 0.000 0.747 48 L CB -1.181 40.945 42.059 0.112 0.000 0.896 48 L HN 0.338 nan 8.230 nan 0.000 0.432 49 G N -0.927 107.954 108.800 0.134 0.000 2.446 49 G HA2 -0.301 3.679 3.960 0.034 0.000 0.217 49 G HA3 -0.301 3.679 3.960 0.034 0.000 0.217 49 G C 1.603 176.559 174.900 0.093 0.000 1.168 49 G CA 1.000 46.164 45.100 0.107 0.000 0.771 49 G HN 0.660 nan 8.290 nan 0.000 0.551 50 A N 0.373 123.258 122.820 0.109 0.000 1.877 50 A HA 0.048 4.388 4.320 0.034 0.000 0.216 50 A C 2.193 179.803 177.584 0.043 0.000 1.186 50 A CA 1.665 53.753 52.037 0.086 0.000 0.620 50 A CB -0.645 18.438 19.000 0.138 0.000 0.822 50 A HN 0.409 nan 8.150 nan 0.000 0.443 51 F N 0.424 120.348 119.950 -0.044 0.000 2.091 51 F HA -0.253 4.293 4.527 0.030 0.000 0.299 51 F C 2.326 178.047 175.800 -0.131 0.000 1.103 51 F CA 2.354 60.218 58.000 -0.227 0.000 1.228 51 F CB -0.290 38.586 39.000 -0.206 0.000 0.984 51 F HN 0.176 nan 8.300 nan 0.000 0.477 52 M N -0.427 119.177 119.600 0.006 0.000 2.175 52 M HA -0.148 4.352 4.480 0.034 0.000 0.264 52 M C 2.215 178.371 176.300 -0.240 0.000 1.063 52 M CA 1.452 56.709 55.300 -0.071 0.000 1.119 52 M CB -0.411 32.258 32.600 0.115 0.000 1.377 52 M HN 0.041 nan 8.290 nan 0.000 0.415 53 R N 0.445 120.848 120.500 -0.160 0.000 2.120 53 R HA -0.123 4.238 4.340 0.034 0.000 0.234 53 R C 1.138 177.308 176.300 -0.218 0.000 1.123 53 R CA 1.141 57.140 56.100 -0.168 0.000 0.975 53 R CB -0.356 29.889 30.300 -0.093 0.000 0.866 53 R HN 0.433 nan 8.270 nan 0.000 0.446 54 D N -0.315 119.923 120.400 -0.271 0.000 2.333 54 D HA 0.024 4.685 4.640 0.034 0.000 0.208 54 D C 0.043 176.112 176.300 -0.385 0.000 0.984 54 D CA 0.631 54.453 54.000 -0.296 0.000 0.873 54 D CB 0.154 40.793 40.800 -0.268 0.000 0.935 54 D HN 0.099 nan 8.370 nan 0.000 0.521 55 N N 2.044 120.431 118.700 -0.520 0.000 2.540 55 N HA 0.089 4.850 4.740 0.034 0.000 0.275 55 N C -0.897 174.401 175.510 -0.353 0.000 1.053 55 N CA -0.410 52.352 53.050 -0.479 0.000 0.876 55 N CB 2.017 39.995 38.487 -0.849 0.000 1.284 55 N HN -0.123 nan 8.380 nan 0.000 0.518 56 D N 0.635 120.853 120.400 -0.302 0.000 2.370 56 D HA -0.044 4.616 4.640 0.034 0.000 0.235 56 D C 1.225 177.318 176.300 -0.345 0.000 1.228 56 D CA 0.231 54.006 54.000 -0.374 0.000 0.884 56 D CB 0.720 41.393 40.800 -0.212 0.000 1.201 56 D HN 0.334 nan 8.370 nan 0.000 0.456 57 F N 0.351 120.092 119.950 -0.349 0.000 2.451 57 F HA -0.086 4.461 4.527 0.033 0.000 0.299 57 F C 1.880 177.572 175.800 -0.181 0.000 1.101 57 F CA 0.623 58.293 58.000 -0.549 0.000 1.436 57 F CB -0.449 38.264 39.000 -0.478 0.000 1.074 57 F HN 0.280 nan 8.300 nan 0.000 0.553 58 D N -1.770 118.669 120.400 0.065 0.000 2.328 58 D HA -0.027 4.634 4.640 0.034 0.000 0.221 58 D C 0.205 176.563 176.300 0.097 0.000 1.072 58 D CA 0.241 54.286 54.000 0.076 0.000 0.850 58 D CB -1.101 39.722 40.800 0.038 0.000 0.922 58 D HN -0.027 nan 8.370 nan 0.000 0.516 59 T N 2.819 117.455 114.554 0.137 0.000 2.761 59 T HA 0.315 4.685 4.350 0.034 0.000 0.296 59 T C -2.508 172.305 174.700 0.187 0.000 0.934 59 T CA -1.165 61.014 62.100 0.131 0.000 1.091 59 T CB 1.395 70.322 68.868 0.098 0.000 0.896 59 T HN 0.012 nan 8.240 nan 0.000 0.515 60 P HA 0.223 nan 4.420 nan 0.000 0.267 60 P C -0.979 176.442 177.300 0.201 0.000 1.205 60 P CA -0.219 63.000 63.100 0.199 0.000 0.765 60 P CB 0.476 32.335 31.700 0.265 0.000 0.828 61 V N 5.298 125.319 119.914 0.178 0.000 2.531 61 V HA 0.406 4.546 4.120 0.034 0.000 0.301 61 V C 0.050 176.260 176.094 0.193 0.000 1.034 61 V CA -0.432 61.951 62.300 0.138 0.000 0.865 61 V CB 1.635 33.463 31.823 0.008 0.000 0.995 61 V HN 0.469 nan 8.190 nan 0.000 0.424 62 M N 4.721 124.431 119.600 0.184 0.000 2.268 62 M HA 0.601 5.101 4.480 0.034 0.000 0.344 62 M C -0.944 175.388 176.300 0.053 0.000 1.106 62 M CA -0.711 54.706 55.300 0.194 0.000 1.010 62 M CB 1.979 34.670 32.600 0.152 0.000 1.649 62 M HN 0.356 nan 8.290 nan 0.000 0.443 63 V N 4.168 124.101 119.914 0.031 0.000 2.398 63 V HA 0.504 4.645 4.120 0.034 0.000 0.286 63 V C -0.346 175.735 176.094 -0.022 0.000 1.026 63 V CA -0.555 61.713 62.300 -0.052 0.000 0.868 63 V CB 1.639 33.397 31.823 -0.109 0.000 0.982 63 V HN 0.920 nan 8.190 nan 0.000 0.443 64 M N 4.910 124.480 119.600 -0.050 0.000 2.311 64 M HA 0.619 5.119 4.480 0.034 0.000 0.325 64 M C -0.729 175.527 176.300 -0.074 0.000 1.061 64 M CA -0.023 55.263 55.300 -0.023 0.000 0.957 64 M CB 1.546 34.137 32.600 -0.015 0.000 1.646 64 M HN 0.891 nan 8.290 nan 0.000 0.434 65 C N 3.249 122.517 119.300 -0.053 0.000 3.680 65 C HA 0.472 4.952 4.460 0.034 0.000 0.341 65 C C 1.196 176.088 174.990 -0.164 0.000 3.788 65 C CA -0.394 58.523 59.018 -0.169 0.000 1.552 65 C CB 0.444 28.134 27.740 -0.082 0.000 4.276 65 C HN 0.970 nan 8.230 nan 0.000 0.531 66 Y N 0.315 120.599 120.300 -0.026 0.000 2.114 66 Y HA -0.029 4.541 4.550 0.034 0.000 0.284 66 Y C 2.089 177.733 175.900 -0.426 0.000 1.143 66 Y CA 2.450 60.435 58.100 -0.191 0.000 1.135 66 Y CB -0.308 38.052 38.460 -0.166 0.000 0.980 66 Y HN 0.672 nan 8.280 nan 0.000 0.499 67 H N -3.019 116.209 119.070 0.264 0.000 3.540 67 H HA 0.385 4.961 4.556 0.032 0.000 0.259 67 H C 1.257 176.670 175.328 0.141 0.000 1.197 67 H CA 0.303 56.460 56.048 0.181 0.000 1.136 67 H CB 1.291 31.145 29.762 0.153 0.000 1.605 67 H HN 0.313 nan 8.280 nan 0.000 0.657 68 G N 0.572 109.497 108.800 0.209 0.000 2.184 68 G HA2 -0.288 3.693 3.960 0.034 0.000 0.206 68 G HA3 -0.288 3.693 3.960 0.034 0.000 0.206 68 G C 0.830 175.822 174.900 0.154 0.000 0.995 68 G CA 0.387 45.588 45.100 0.168 0.000 0.651 68 G HN 0.325 nan 8.290 nan 0.000 0.511 69 N N 1.037 119.837 118.700 0.166 0.000 2.322 69 N HA 0.002 4.762 4.740 0.034 0.000 0.186 69 N C 2.517 178.089 175.510 0.104 0.000 1.037 69 N CA 1.721 54.853 53.050 0.137 0.000 0.869 69 N CB -0.644 37.928 38.487 0.141 0.000 1.036 69 N HN 0.581 nan 8.380 nan 0.000 0.439 70 S N 1.113 116.878 115.700 0.108 0.000 2.447 70 S HA -0.080 4.410 4.470 0.034 0.000 0.233 70 S C 1.994 176.595 174.600 0.001 0.000 1.006 70 S CA 1.134 59.371 58.200 0.062 0.000 0.957 70 S CB -0.590 62.663 63.200 0.088 0.000 0.773 70 S HN 0.371 nan 8.310 nan 0.000 0.507 71 S N 2.212 117.912 115.700 0.000 0.000 2.442 71 S HA -0.069 4.422 4.470 0.034 0.000 0.236 71 S C 1.621 176.133 174.600 -0.147 0.000 1.007 71 S CA 0.817 58.977 58.200 -0.065 0.000 0.965 71 S CB -0.437 62.741 63.200 -0.036 0.000 0.773 71 S HN 0.598 nan 8.310 nan 0.000 0.504 72 K N 1.358 121.708 120.400 -0.083 0.000 2.001 72 K HA 0.028 4.368 4.320 0.034 0.000 0.208 72 K C 2.543 179.005 176.600 -0.230 0.000 1.048 72 K CA 1.188 57.375 56.287 -0.167 0.000 0.932 72 K CB -0.878 31.714 32.500 0.152 0.000 0.715 72 K HN 0.486 nan 8.250 nan 0.000 0.437 73 G N 1.083 109.842 108.800 -0.069 0.000 2.422 73 G HA2 -0.266 3.715 3.960 0.034 0.000 0.218 73 G HA3 -0.266 3.715 3.960 0.034 0.000 0.218 73 G C 1.612 176.475 174.900 -0.062 0.000 1.146 73 G CA 0.995 46.076 45.100 -0.032 0.000 0.769 73 G HN 0.359 nan 8.290 nan 0.000 0.547 74 A N 0.986 123.739 122.820 -0.112 0.000 1.930 74 A HA 0.364 4.705 4.320 0.034 0.000 0.217 74 A C 2.779 180.292 177.584 -0.119 0.000 1.175 74 A CA 2.022 53.996 52.037 -0.106 0.000 0.627 74 A CB -0.628 18.284 19.000 -0.146 0.000 0.815 74 A HN 0.691 nan 8.150 nan 0.000 0.443 75 A N -0.784 121.856 122.820 -0.299 0.000 1.873 75 A HA -0.168 4.172 4.320 0.034 0.000 0.215 75 A C 2.150 179.559 177.584 -0.291 0.000 1.186 75 A CA 1.996 53.787 52.037 -0.409 0.000 0.616 75 A CB -0.570 17.895 19.000 -0.893 0.000 0.823 75 A HN 0.516 nan 8.150 nan 0.000 0.442 76 Q N -1.471 118.142 119.800 -0.312 0.000 2.135 76 Q HA -0.224 4.136 4.340 0.034 0.000 0.204 76 Q C 1.783 177.815 176.000 0.054 0.000 0.981 76 Q CA 2.247 58.051 55.803 0.001 0.000 0.856 76 Q CB -0.621 28.187 28.738 0.116 0.000 0.902 76 Q HN 0.733 nan 8.270 nan 0.000 0.425 77 Y N -0.120 120.146 120.300 -0.056 0.000 2.181 77 Y HA -0.182 4.388 4.550 0.032 0.000 0.288 77 Y C 1.613 177.523 175.900 0.016 0.000 1.146 77 Y CA 1.723 59.811 58.100 -0.020 0.000 1.164 77 Y CB -0.087 38.350 38.460 -0.039 0.000 0.982 77 Y HN 0.143 nan 8.280 nan 0.000 0.515 78 L N -0.715 120.563 121.223 0.092 0.000 2.093 78 L HA -0.245 4.115 4.340 0.034 0.000 0.208 78 L C 2.407 179.361 176.870 0.139 0.000 1.085 78 L CA 1.093 56.001 54.840 0.112 0.000 0.755 78 L CB -0.634 41.429 42.059 0.008 0.000 0.904 78 L HN 0.290 nan 8.230 nan 0.000 0.435 79 L N -0.688 120.574 121.223 0.066 0.000 2.012 79 L HA -0.278 4.082 4.340 0.034 0.000 0.210 79 L C 2.692 179.532 176.870 -0.050 0.000 1.073 79 L CA 1.456 56.324 54.840 0.047 0.000 0.748 79 L CB -0.550 41.549 42.059 0.066 0.000 0.891 79 L HN 0.343 nan 8.230 nan 0.000 0.431 80 Q N -0.635 119.108 119.800 -0.096 0.000 2.181 80 Q HA -0.227 4.134 4.340 0.034 0.000 0.205 80 Q C 2.192 178.054 176.000 -0.231 0.000 0.980 80 Q CA 1.135 56.838 55.803 -0.168 0.000 0.862 80 Q CB -0.038 28.578 28.738 -0.204 0.000 0.905 80 Q HN 0.482 nan 8.270 nan 0.000 0.429 81 Q N -1.293 118.368 119.800 -0.233 0.000 2.369 81 Q HA 0.004 4.364 4.340 0.034 0.000 0.206 81 Q C 1.292 177.045 176.000 -0.410 0.000 0.963 81 Q CA 1.250 56.940 55.803 -0.189 0.000 0.894 81 Q CB 0.642 29.400 28.738 0.032 0.000 0.965 81 Q HN 0.555 nan 8.270 nan 0.000 0.475 82 G N -1.121 107.378 108.800 -0.503 0.000 2.273 82 G HA2 -0.193 3.787 3.960 0.034 0.000 0.162 82 G HA3 -0.193 3.787 3.960 0.034 0.000 0.162 82 G C -0.530 173.925 174.900 -0.742 0.000 1.006 82 G CA -0.676 43.819 45.100 -1.008 0.000 0.704 82 G HN 0.198 nan 8.290 nan 0.000 0.487 83 Y N 1.628 121.866 120.300 -0.104 0.000 2.359 83 Y HA 0.390 4.958 4.550 0.029 0.000 0.330 83 Y C 1.316 177.220 175.900 0.007 0.000 1.143 83 Y CA 0.309 58.481 58.100 0.120 0.000 1.318 83 Y CB 0.966 39.528 38.460 0.170 0.000 1.234 83 Y HN 0.034 nan 8.280 nan 0.000 0.522 84 D N 1.497 121.971 120.400 0.124 0.000 2.338 84 D HA 0.061 4.722 4.640 0.034 0.000 0.208 84 D C -0.535 175.786 176.300 0.035 0.000 0.997 84 D CA 0.810 54.837 54.000 0.045 0.000 0.880 84 D CB 0.653 41.465 40.800 0.019 0.000 0.980 84 D HN 0.170 nan 8.370 nan 0.000 0.509 85 V N 2.166 122.113 119.914 0.055 0.000 2.305 85 V HA 0.309 4.450 4.120 0.034 0.000 0.275 85 V C -0.247 175.746 176.094 -0.168 0.000 1.020 85 V CA -0.554 61.700 62.300 -0.077 0.000 0.811 85 V CB 1.934 33.749 31.823 -0.013 0.000 1.031 85 V HN -0.252 nan 8.190 nan 0.000 0.439 86 V N 4.939 124.685 119.914 -0.281 0.000 2.789 86 V HA 0.631 4.771 4.120 0.034 0.000 0.311 86 V C -1.215 174.680 176.094 -0.331 0.000 1.073 86 V CA -0.888 61.278 62.300 -0.224 0.000 0.921 86 V CB 2.255 34.050 31.823 -0.046 0.000 1.009 86 V HN 0.694 nan 8.190 nan 0.000 0.426 87 Y N 0.969 121.338 120.300 0.115 0.000 2.499 87 Y HA 0.676 5.225 4.550 -0.002 0.000 0.347 87 Y C 0.334 176.283 175.900 0.081 0.000 0.987 87 Y CA -0.759 57.433 58.100 0.154 0.000 1.044 87 Y CB 2.294 40.831 38.460 0.127 0.000 1.245 87 Y HN 0.551 nan 8.280 nan 0.000 0.461 88 S N 2.762 118.648 115.700 0.310 0.000 2.449 88 S HA 0.578 5.068 4.470 0.034 0.000 0.310 88 S C -0.849 173.873 174.600 0.204 0.000 1.096 88 S CA -0.589 57.714 58.200 0.172 0.000 1.095 88 S CB 0.014 63.301 63.200 0.145 0.000 1.007 88 S HN 0.568 nan 8.310 nan 0.000 0.474 89 I N 4.678 125.341 120.570 0.155 0.000 2.308 89 I HA 0.155 4.345 4.170 0.034 0.000 0.293 89 I C 0.005 176.220 176.117 0.162 0.000 1.078 89 I CA -0.600 60.799 61.300 0.165 0.000 1.292 89 I CB 0.398 38.496 38.000 0.164 0.000 1.423 89 I HN 0.549 nan 8.210 nan 0.000 0.493 90 D N 5.437 125.935 120.400 0.162 0.000 2.525 90 D HA 0.104 4.765 4.640 0.034 0.000 0.235 90 D C 1.218 177.609 176.300 0.151 0.000 1.137 90 D CA 1.347 55.437 54.000 0.149 0.000 0.868 90 D CB 1.116 41.993 40.800 0.129 0.000 1.180 90 D HN 0.899 nan 8.370 nan 0.000 0.465 91 G N 1.241 110.135 108.800 0.157 0.000 2.284 91 G HA2 -0.159 3.821 3.960 0.034 0.000 0.247 91 G HA3 -0.159 3.821 3.960 0.034 0.000 0.247 91 G C 0.869 175.878 174.900 0.182 0.000 1.012 91 G CA 0.343 45.542 45.100 0.165 0.000 0.618 91 G HN 1.314 nan 8.290 nan 0.000 0.521 92 G N -0.625 108.279 108.800 0.173 0.000 2.601 92 G HA2 -0.038 3.942 3.960 0.034 0.000 0.261 92 G HA3 -0.038 3.942 3.960 0.034 0.000 0.261 92 G C 0.678 175.697 174.900 0.197 0.000 1.289 92 G CA 0.721 45.916 45.100 0.158 0.000 0.920 92 G HN 1.497 nan 8.290 nan 0.000 0.571 93 F N 1.661 121.639 119.950 0.046 0.000 2.171 93 F HA -0.021 4.525 4.527 0.032 0.000 0.300 93 F C 2.746 178.637 175.800 0.152 0.000 1.090 93 F CA 2.586 60.643 58.000 0.094 0.000 1.293 93 F CB -0.149 38.856 39.000 0.009 0.000 1.013 93 F HN 0.496 nan 8.300 nan 0.000 0.486 94 E N 0.548 120.744 120.200 -0.007 0.000 2.097 94 E HA -0.243 4.127 4.350 0.034 0.000 0.196 94 E C 2.439 178.990 176.600 -0.081 0.000 1.000 94 E CA 1.385 57.754 56.400 -0.051 0.000 0.804 94 E CB -0.954 28.825 29.700 0.132 0.000 0.740 94 E HN 0.489 nan 8.360 nan 0.000 0.454 95 A N 1.465 124.293 122.820 0.014 0.000 1.930 95 A HA -0.147 4.193 4.320 0.034 0.000 0.217 95 A C 1.991 179.558 177.584 -0.028 0.000 1.175 95 A CA 0.995 53.034 52.037 0.004 0.000 0.627 95 A CB -0.944 18.101 19.000 0.075 0.000 0.815 95 A HN 0.464 nan 8.150 nan 0.000 0.443 96 W N 0.682 121.908 121.300 -0.124 0.000 2.355 96 W HA -0.166 4.511 4.660 0.028 0.000 0.309 96 W C 2.113 178.522 176.519 -0.184 0.000 1.206 96 W CA 2.146 59.464 57.345 -0.045 0.000 1.284 96 W CB -0.330 29.146 29.460 0.026 0.000 1.145 96 W HN 0.483 nan 8.180 nan 0.000 0.502 97 Q N 1.032 120.654 119.800 -0.296 0.000 2.119 97 Q HA -0.222 4.139 4.340 0.034 0.000 0.201 97 Q C 2.393 178.243 176.000 -0.251 0.000 0.972 97 Q CA 1.530 57.138 55.803 -0.325 0.000 0.847 97 Q CB -0.443 27.971 28.738 -0.541 0.000 0.903 97 Q HN 0.351 nan 8.270 nan 0.000 0.433 98 R N -0.180 120.169 120.500 -0.251 0.000 2.073 98 R HA -0.124 4.237 4.340 0.034 0.000 0.234 98 R C 2.268 178.364 176.300 -0.340 0.000 1.134 98 R CA 1.738 57.702 56.100 -0.228 0.000 0.952 98 R CB 0.070 30.266 30.300 -0.173 0.000 0.850 98 R HN 0.350 nan 8.270 nan 0.000 0.433 99 Q N -1.203 118.286 119.800 -0.518 0.000 2.163 99 Q HA -0.045 4.315 4.340 0.034 0.000 0.198 99 Q C -0.005 175.259 176.000 -1.228 0.000 0.954 99 Q CA 0.800 56.053 55.803 -0.916 0.000 0.851 99 Q CB 0.466 28.512 28.738 -1.153 0.000 0.928 99 Q HN 0.261 nan 8.270 nan 0.000 0.459 100 F N 0.721 120.340 119.950 -0.551 0.000 2.564 100 F HA 0.281 4.827 4.527 0.031 0.000 0.329 100 F C -1.817 173.787 175.800 -0.328 0.000 1.458 100 F CA -2.339 55.317 58.000 -0.573 0.000 1.117 100 F CB 1.067 39.442 39.000 -1.041 0.000 1.383 100 F HN -0.068 nan 8.300 nan 0.000 0.571 101 P HA -0.166 nan 4.420 nan 0.000 0.220 101 P C 1.371 178.696 177.300 0.042 0.000 1.148 101 P CA 1.327 64.406 63.100 -0.034 0.000 0.803 101 P CB 0.383 32.050 31.700 -0.055 0.000 0.782 102 A N 0.087 122.934 122.820 0.046 0.000 2.167 102 A HA -0.049 4.291 4.320 0.034 0.000 0.214 102 A C 1.393 179.044 177.584 0.112 0.000 1.151 102 A CA 0.627 52.708 52.037 0.073 0.000 0.735 102 A CB -0.687 18.349 19.000 0.059 0.000 0.802 102 A HN 0.211 nan 8.150 nan 0.000 0.467 103 E N 0.302 120.602 120.200 0.166 0.000 2.598 103 E HA 0.325 4.695 4.350 0.034 0.000 0.233 103 E C -1.251 175.552 176.600 0.338 0.000 1.173 103 E CA -0.231 56.325 56.400 0.261 0.000 1.473 103 E CB 0.694 30.611 29.700 0.363 0.000 1.398 103 E HN 0.221 nan 8.360 nan 0.000 0.431 104 V N 0.988 120.987 119.914 0.141 0.000 2.628 104 V HA 0.694 4.834 4.120 0.034 0.000 0.306 104 V C 0.009 175.881 176.094 -0.370 0.000 1.045 104 V CA -0.808 61.477 62.300 -0.025 0.000 0.905 104 V CB 1.701 33.521 31.823 -0.005 0.000 0.997 104 V HN 0.342 nan 8.190 nan 0.000 0.436 105 A N 3.416 125.790 122.820 -0.743 0.000 2.386 105 A HA 0.951 5.291 4.320 0.034 0.000 0.308 105 A C -1.628 175.115 177.584 -1.402 0.000 1.128 105 A CA -0.508 51.000 52.037 -0.880 0.000 0.789 105 A CB 1.284 19.947 19.000 -0.561 0.000 1.325 105 A HN 0.687 nan 8.150 nan 0.000 0.437 106 Y N -0.008 120.053 120.300 -0.399 0.000 2.587 106 Y HA 0.632 5.203 4.550 0.035 0.000 0.337 106 Y C 1.115 176.936 175.900 -0.132 0.000 1.065 106 Y CA 0.156 58.090 58.100 -0.277 0.000 1.126 106 Y CB 1.388 39.760 38.460 -0.147 0.000 1.279 106 Y HN 1.594 nan 8.280 nan 0.000 0.489 107 G N 0.303 109.147 108.800 0.073 0.000 2.752 107 G HA2 0.082 4.062 3.960 0.034 0.000 0.234 107 G HA3 0.082 4.062 3.960 0.034 0.000 0.234 107 G C -0.130 174.817 174.900 0.078 0.000 1.367 107 G CA -0.562 44.576 45.100 0.063 0.000 0.879 107 G HN 1.125 nan 8.290 nan 0.000 0.563 108 A N 0.000 122.875 122.820 0.092 0.000 2.254 108 A HA 0.000 4.340 4.320 0.034 0.000 0.244 108 A CA 0.000 52.122 52.037 0.141 0.000 0.836 108 A CB 0.000 19.037 19.000 0.062 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486