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 1a6v_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGTNNRAPGV PARFSGSLIG NKAALTITGA QTEDEAIYFc ALWYSNHWVF DATA SEQUENCE GGGTKLTVLE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.912 176.000 -0.147 0.000 1.003 1 Q CA 0.000 55.718 55.803 -0.141 0.000 1.022 1 Q CB 0.000 nan 28.738 nan 0.000 1.108 2 A N 0.336 123.018 122.820 -0.230 0.000 2.332 2 A HA 0.686 5.006 4.320 0.000 0.000 0.258 2 A C 0.125 177.622 177.584 -0.145 0.000 1.087 2 A CA 0.434 52.260 52.037 -0.353 0.000 0.802 2 A CB 1.019 19.380 19.000 -1.064 0.000 1.042 2 A HN 1.129 nan 8.150 nan 0.000 0.489 3 V N 1.515 121.386 119.914 -0.072 0.000 2.638 3 V HA 0.423 4.543 4.120 0.000 0.000 0.306 3 V C -0.632 175.530 176.094 0.112 0.000 1.052 3 V CA -0.492 61.834 62.300 0.044 0.000 0.885 3 V CB 1.797 33.639 31.823 0.031 0.000 0.999 3 V HN 0.650 nan 8.190 nan 0.000 0.424 4 V N 3.467 123.479 119.914 0.162 0.000 2.384 4 V HA 0.510 4.630 4.120 0.000 0.000 0.287 4 V C 0.178 176.361 176.094 0.147 0.000 1.020 4 V CA -0.246 62.160 62.300 0.177 0.000 0.850 4 V CB 1.802 33.746 31.823 0.202 0.000 0.987 4 V HN 0.930 nan 8.190 nan 0.000 0.436 5 T N 5.915 120.543 114.554 0.123 0.000 2.797 5 T HA 0.611 4.961 4.350 0.000 0.000 0.279 5 T C -0.448 174.323 174.700 0.118 0.000 0.991 5 T CA -0.494 61.674 62.100 0.112 0.000 0.979 5 T CB 1.356 70.278 68.868 0.091 0.000 0.943 5 T HN 0.757 nan 8.240 nan 0.000 0.444 6 Q N 1.478 121.353 119.800 0.124 0.000 2.496 6 Q HA 0.510 4.850 4.340 0.000 0.000 0.286 6 Q C -0.920 175.146 176.000 0.110 0.000 1.103 6 Q CA -1.240 54.650 55.803 0.145 0.000 0.813 6 Q CB 1.729 30.579 28.738 0.187 0.000 1.444 6 Q HN 0.480 nan 8.270 nan 0.000 0.443 7 E N 0.507 120.771 120.200 0.106 0.000 2.392 7 E HA -0.025 4.325 4.350 0.000 0.000 0.264 7 E C 0.445 177.079 176.600 0.056 0.000 1.024 7 E CA 0.327 56.768 56.400 0.069 0.000 0.903 7 E CB 0.666 30.398 29.700 0.052 0.000 0.963 7 E HN 0.671 nan 8.360 nan 0.000 0.432 8 S N 1.884 117.609 115.700 0.042 0.000 2.368 8 S HA 0.041 4.511 4.470 0.000 0.000 0.224 8 S C 0.749 175.360 174.600 0.019 0.000 1.029 8 S CA 0.391 58.609 58.200 0.030 0.000 0.988 8 S CB 0.126 63.344 63.200 0.029 0.000 0.838 8 S HN 0.581 nan 8.310 nan 0.000 0.462 9 A N 0.084 122.916 122.820 0.021 0.000 2.577 9 A HA 0.715 5.035 4.320 0.000 0.000 0.297 9 A C -1.418 176.173 177.584 0.012 0.000 1.060 9 A CA -0.821 51.226 52.037 0.017 0.000 0.697 9 A CB 0.930 19.937 19.000 0.012 0.000 1.281 9 A HN 0.307 nan 8.150 nan 0.000 0.402 10 L N 1.330 122.559 121.223 0.009 0.000 2.362 10 L HA 0.736 5.076 4.340 0.000 0.000 0.271 10 L C -0.280 176.584 176.870 -0.009 0.000 1.002 10 L CA -0.595 54.240 54.840 -0.008 0.000 0.818 10 L CB 2.804 44.848 42.059 -0.026 0.000 1.298 10 L HN 0.798 nan 8.230 nan 0.000 0.420 11 T N -0.518 114.026 114.554 -0.016 0.000 2.829 11 T HA 0.615 4.965 4.350 0.000 0.000 0.280 11 T C -0.293 174.390 174.700 -0.028 0.000 0.999 11 T CA -0.588 61.502 62.100 -0.016 0.000 0.983 11 T CB 2.241 71.103 68.868 -0.011 0.000 0.968 11 T HN 0.618 nan 8.240 nan 0.000 0.446 12 T N 0.253 114.788 114.554 -0.031 0.000 2.716 12 T HA 0.759 5.109 4.350 0.000 0.000 0.286 12 T C -1.349 173.329 174.700 -0.036 0.000 1.052 12 T CA -0.583 61.491 62.100 -0.044 0.000 1.024 12 T CB 1.822 70.650 68.868 -0.067 0.000 1.349 12 T HN 0.669 nan 8.240 nan 0.000 0.525 13 S N 1.240 116.914 115.700 -0.043 0.000 2.546 13 S HA 0.734 5.204 4.470 0.000 0.000 0.274 13 S C -2.932 171.642 174.600 -0.043 0.000 1.121 13 S CA -1.472 56.706 58.200 -0.036 0.000 0.887 13 S CB 1.894 65.075 63.200 -0.031 0.000 1.094 13 S HN 0.630 nan 8.310 nan 0.000 0.474 14 P HA 0.223 nan 4.420 nan 0.000 0.266 14 P C 0.860 178.136 177.300 -0.041 0.000 1.195 14 P CA 1.212 64.288 63.100 -0.038 0.000 0.768 14 P CB 0.307 31.991 31.700 -0.027 0.000 0.838 15 G N 1.000 109.771 108.800 -0.049 0.000 2.184 15 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 15 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 15 G C 0.264 175.131 174.900 -0.055 0.000 0.975 15 G CA 0.628 45.699 45.100 -0.048 0.000 0.642 15 G HN 0.698 nan 8.290 nan 0.000 0.536 16 E N 0.343 120.505 120.200 -0.063 0.000 2.504 16 E HA 0.777 5.127 4.350 0.000 0.000 0.253 16 E C 0.340 176.886 176.600 -0.090 0.000 1.151 16 E CA 0.096 56.456 56.400 -0.067 0.000 0.972 16 E CB 0.727 30.390 29.700 -0.061 0.000 1.247 16 E HN 0.142 nan 8.360 nan 0.000 0.519 17 T N -0.006 114.492 114.554 -0.094 0.000 2.887 17 T HA 0.629 4.979 4.350 0.000 0.000 0.288 17 T C -1.119 173.508 174.700 -0.123 0.000 1.021 17 T CA -0.660 61.369 62.100 -0.118 0.000 1.000 17 T CB 1.406 70.214 68.868 -0.101 0.000 1.034 17 T HN 0.294 nan 8.240 nan 0.000 0.467 18 V N 1.944 121.761 119.914 -0.163 0.000 3.012 18 V HA 0.757 4.877 4.120 0.000 0.000 0.307 18 V C -1.280 174.695 176.094 -0.198 0.000 1.166 18 V CA -0.309 61.893 62.300 -0.163 0.000 0.974 18 V CB 2.620 34.346 31.823 -0.162 0.000 1.040 18 V HN 0.985 nan 8.190 nan 0.000 0.428 19 T N 6.926 121.380 114.554 -0.166 0.000 2.848 19 T HA 0.730 5.080 4.350 0.000 0.000 0.285 19 T C -1.097 173.502 174.700 -0.169 0.000 0.995 19 T CA -0.287 61.705 62.100 -0.180 0.000 0.970 19 T CB 1.353 70.150 68.868 -0.119 0.000 0.976 19 T HN 0.471 nan 8.240 nan 0.000 0.441 20 L N 3.051 124.130 121.223 -0.239 0.000 2.334 20 L HA 0.761 5.101 4.340 0.000 0.000 0.276 20 L C 0.667 177.503 176.870 -0.057 0.000 1.014 20 L CA -0.406 54.331 54.840 -0.171 0.000 0.815 20 L CB 2.075 43.944 42.059 -0.315 0.000 1.268 20 L HN 0.849 nan 8.230 nan 0.000 0.428 21 T N -1.373 113.275 114.554 0.156 0.000 2.916 21 T HA 0.628 4.978 4.350 0.000 0.000 0.292 21 T C -0.949 173.992 174.700 0.401 0.000 1.055 21 T CA -0.769 61.503 62.100 0.286 0.000 1.009 21 T CB 1.673 70.627 68.868 0.144 0.000 1.118 21 T HN 0.664 nan 8.240 nan 0.000 0.497 22 c N 2.096 120.896 118.600 0.332 0.000 2.381 22 c HA 0.909 5.479 4.570 0.000 0.000 0.328 22 c C 0.344 174.491 174.090 0.096 0.000 1.190 22 c CA -0.082 56.340 56.329 0.155 0.000 1.369 22 c CB -0.670 41.801 42.510 -0.065 0.000 2.029 22 c HN 1.408 nan 8.230 nan 0.000 0.448 23 R N 3.173 123.728 120.500 0.091 0.000 2.532 23 R HA 0.903 5.243 4.340 0.000 0.000 0.295 23 R C -0.033 176.327 176.300 0.099 0.000 0.968 23 R CA 0.320 56.471 56.100 0.084 0.000 0.916 23 R CB 0.910 31.259 30.300 0.082 0.000 1.124 23 R HN 1.480 nan 8.270 nan 0.000 0.463 24 S N 0.026 115.792 115.700 0.111 0.000 2.475 24 S HA 0.473 4.943 4.470 0.000 0.000 0.298 24 S C 1.161 175.836 174.600 0.126 0.000 1.119 24 S CA -0.064 58.243 58.200 0.180 0.000 1.085 24 S CB 1.200 64.536 63.200 0.225 0.000 1.028 24 S HN 1.431 nan 8.310 nan 0.000 0.489 25 S N 1.142 116.897 115.700 0.093 0.000 2.555 25 S HA -0.081 4.389 4.470 0.000 0.000 0.230 25 S C 1.624 176.233 174.600 0.015 0.000 0.978 25 S CA 1.400 59.617 58.200 0.028 0.000 0.934 25 S CB -0.893 62.295 63.200 -0.020 0.000 0.766 25 S HN 0.914 nan 8.310 nan 0.000 0.533 26 T N -0.953 113.634 114.554 0.054 0.000 2.684 26 T HA 0.526 4.876 4.350 0.000 0.000 0.253 26 T C 1.151 175.883 174.700 0.053 0.000 1.057 26 T CA 0.691 62.824 62.100 0.055 0.000 1.162 26 T CB -0.821 68.138 68.868 0.152 0.000 0.868 26 T HN 0.734 nan 8.240 nan 0.000 0.409 27 G N 0.397 109.241 108.800 0.073 0.000 2.435 27 G HA2 0.551 4.511 3.960 0.000 0.000 0.296 27 G HA3 0.551 4.511 3.960 0.000 0.000 0.296 27 G C -0.997 173.931 174.900 0.048 0.000 1.240 27 G CA -0.510 44.618 45.100 0.047 0.000 0.872 27 G HN 0.633 nan 8.290 nan 0.000 0.480 28 A N -1.089 121.749 122.820 0.030 0.000 2.492 28 A HA 0.522 4.842 4.320 0.000 0.000 0.236 28 A C 0.233 177.822 177.584 0.009 0.000 1.078 28 A CA 0.251 52.300 52.037 0.021 0.000 0.773 28 A CB 0.288 19.296 19.000 0.012 0.000 1.023 28 A HN 1.391 nan 8.150 nan 0.000 0.504 29 V N 1.057 120.970 119.914 -0.001 0.000 2.483 29 V HA 0.676 4.796 4.120 0.000 0.000 0.295 29 V C 0.588 176.659 176.094 -0.038 0.000 1.035 29 V CA 0.253 62.533 62.300 -0.034 0.000 0.896 29 V CB 1.559 33.359 31.823 -0.038 0.000 0.986 29 V HN 1.187 nan 8.190 nan 0.000 0.447 30 T N 1.539 116.052 114.554 -0.069 0.000 2.812 30 T HA 0.220 4.570 4.350 0.000 0.000 0.294 30 T C 1.095 175.712 174.700 -0.140 0.000 1.159 30 T CA 0.248 62.303 62.100 -0.075 0.000 1.008 30 T CB 1.937 70.775 68.868 -0.050 0.000 1.289 30 T HN 0.609 nan 8.240 nan 0.000 0.514 31 T N 1.515 115.973 114.554 -0.160 0.000 2.848 31 T HA -0.123 4.227 4.350 0.000 0.000 0.269 31 T C 1.879 176.288 174.700 -0.484 0.000 1.081 31 T CA 2.356 64.281 62.100 -0.292 0.000 1.125 31 T CB -0.616 68.149 68.868 -0.172 0.000 0.848 31 T HN 0.749 nan 8.240 nan 0.000 0.503 32 S N 0.385 115.944 115.700 -0.235 0.000 2.489 32 S HA 0.046 4.516 4.470 0.000 0.000 0.228 32 S C 1.623 176.229 174.600 0.011 0.000 0.995 32 S CA 0.653 58.818 58.200 -0.057 0.000 0.934 32 S CB -0.318 62.884 63.200 0.003 0.000 0.771 32 S HN 0.532 nan 8.310 nan 0.000 0.522 33 N N -0.036 118.582 118.700 -0.138 0.000 2.424 33 N HA 0.175 4.915 4.740 0.000 0.000 0.178 33 N C -0.935 174.549 175.510 -0.044 0.000 1.060 33 N CA -0.028 52.931 53.050 -0.151 0.000 0.901 33 N CB -0.173 38.156 38.487 -0.263 0.000 0.979 33 N HN 0.297 nan 8.380 nan 0.000 0.451 34 Y N -0.860 119.401 120.300 -0.064 0.000 3.091 34 Y HA -0.260 4.290 4.550 0.000 0.000 0.189 34 Y C 0.020 176.004 175.900 0.139 0.000 1.520 34 Y CA -0.292 57.832 58.100 0.040 0.000 1.121 34 Y CB -2.024 36.447 38.460 0.019 0.000 1.411 34 Y HN 0.025 nan 8.280 nan 0.000 0.459 35 A N 1.837 124.666 122.820 0.015 0.000 2.537 35 A HA 0.277 4.597 4.320 0.000 0.000 0.260 35 A C 0.454 178.016 177.584 -0.036 0.000 1.082 35 A CA 0.476 52.480 52.037 -0.056 0.000 0.765 35 A CB 0.060 18.997 19.000 -0.106 0.000 1.019 35 A HN 0.653 nan 8.150 nan 0.000 0.507 36 N N 1.608 120.223 118.700 -0.141 0.000 2.314 36 N HA 0.502 5.242 4.740 0.000 0.000 0.294 36 N C -1.589 173.778 175.510 -0.239 0.000 1.029 36 N CA -0.517 52.465 53.050 -0.114 0.000 0.845 36 N CB 1.077 39.457 38.487 -0.177 0.000 1.321 36 N HN 0.705 nan 8.380 nan 0.000 0.481 37 W N 2.960 124.323 121.300 0.105 0.000 2.429 37 W HA 0.483 5.143 4.660 0.000 0.000 0.314 37 W C -0.641 176.002 176.519 0.207 0.000 1.062 37 W CA -0.595 56.859 57.345 0.182 0.000 1.211 37 W CB 1.246 30.817 29.460 0.185 0.000 1.305 37 W HN 0.017 nan 8.180 nan 0.000 0.476 38 V N 3.179 123.393 119.914 0.500 0.000 2.513 38 V HA 0.369 4.489 4.120 0.000 0.000 0.299 38 V C -0.246 176.108 176.094 0.433 0.000 1.035 38 V CA -1.221 61.340 62.300 0.434 0.000 0.889 38 V CB 1.510 33.610 31.823 0.462 0.000 0.988 38 V HN 0.494 nan 8.190 nan 0.000 0.440 39 Q N 2.807 122.748 119.800 0.235 0.000 2.307 39 Q HA 0.419 4.759 4.340 0.000 0.000 0.262 39 Q C -0.791 175.136 176.000 -0.122 0.000 0.961 39 Q CA -0.391 55.378 55.803 -0.056 0.000 0.882 39 Q CB 1.644 30.297 28.738 -0.142 0.000 1.264 39 Q HN 0.853 nan 8.270 nan 0.000 0.446 40 E N 3.863 123.888 120.200 -0.292 0.000 2.145 40 E HA 0.252 4.602 4.350 0.000 0.000 0.270 40 E C -1.042 175.338 176.600 -0.367 0.000 0.906 40 E CA -0.669 55.411 56.400 -0.533 0.000 0.761 40 E CB 0.911 30.242 29.700 -0.616 0.000 1.116 40 E HN 0.355 nan 8.360 nan 0.000 0.408 41 K N 3.934 124.156 120.400 -0.297 0.000 2.118 41 K HA 0.416 4.736 4.320 0.000 0.000 0.254 41 K C -2.529 173.968 176.600 -0.172 0.000 0.961 41 K CA -2.420 53.755 56.287 -0.187 0.000 0.876 41 K CB 1.033 33.464 32.500 -0.115 0.000 1.077 41 K HN 0.381 nan 8.250 nan 0.000 0.440 42 P HA -0.127 nan 4.420 nan 0.000 0.261 42 P C -0.689 176.548 177.300 -0.104 0.000 1.165 42 P CA 0.888 63.919 63.100 -0.116 0.000 0.759 42 P CB 0.100 31.752 31.700 -0.080 0.000 0.772 43 D N 2.575 122.896 120.400 -0.133 0.000 3.293 43 D HA -0.219 4.421 4.640 0.000 0.000 0.252 43 D C -0.489 175.796 176.300 -0.025 0.000 1.073 43 D CA 0.125 54.056 54.000 -0.114 0.000 0.957 43 D CB -2.434 38.335 40.800 -0.052 0.000 0.987 43 D HN 0.749 nan 8.370 nan 0.000 0.422 44 H N -1.458 117.572 119.070 -0.068 0.000 2.740 44 H HA -0.200 4.356 4.556 0.000 0.000 0.306 44 H C 0.274 175.560 175.328 -0.070 0.000 1.096 44 H CA 0.977 56.988 56.048 -0.061 0.000 1.155 44 H CB -0.827 28.957 29.762 0.037 0.000 1.367 44 H HN 0.503 nan 8.280 nan 0.000 0.387 45 L N 0.935 122.114 121.223 -0.073 0.000 2.281 45 L HA 0.312 4.652 4.340 0.000 0.000 0.285 45 L C 0.192 176.955 176.870 -0.177 0.000 1.074 45 L CA -0.025 54.786 54.840 -0.049 0.000 0.817 45 L CB 0.355 42.382 42.059 -0.053 0.000 1.168 45 L HN 0.037 nan 8.230 nan 0.000 0.434 46 F N 1.208 121.157 119.950 -0.002 0.000 2.523 46 F HA 0.620 5.147 4.527 0.000 0.000 0.329 46 F C 0.451 176.244 175.800 -0.012 0.000 1.061 46 F CA -0.535 57.461 58.000 -0.008 0.000 0.967 46 F CB 2.308 41.291 39.000 -0.028 0.000 1.218 46 F HN 0.210 nan 8.300 nan 0.000 0.480 47 T N 0.879 115.552 114.554 0.197 0.000 3.435 47 T HA 0.468 4.818 4.350 0.000 0.000 0.344 47 T C -0.474 174.286 174.700 0.099 0.000 1.211 47 T CA -0.688 61.471 62.100 0.099 0.000 1.104 47 T CB 0.647 69.536 68.868 0.035 0.000 1.196 47 T HN 0.942 nan 8.240 nan 0.000 0.471 48 G N 2.946 111.794 108.800 0.080 0.000 2.441 48 G HA2 0.484 4.444 3.960 0.000 0.000 0.243 48 G HA3 0.484 4.444 3.960 0.000 0.000 0.243 48 G C 0.646 175.577 174.900 0.053 0.000 1.281 48 G CA -0.282 44.869 45.100 0.085 0.000 0.854 48 G HN 0.728 nan 8.290 nan 0.000 0.560 49 L N 1.559 122.832 121.223 0.083 0.000 2.515 49 L HA 0.385 4.725 4.340 0.000 0.000 0.202 49 L C 0.623 177.520 176.870 0.046 0.000 1.056 49 L CA 0.261 55.093 54.840 -0.014 0.000 0.847 49 L CB -0.035 41.970 42.059 -0.091 0.000 1.131 49 L HN 0.328 nan 8.230 nan 0.000 0.484 50 I N -0.891 119.777 120.570 0.162 0.000 3.002 50 I HA 0.685 4.855 4.170 0.000 0.000 0.310 50 I C -0.280 175.943 176.117 0.176 0.000 1.087 50 I CA -0.469 60.946 61.300 0.191 0.000 1.017 50 I CB 1.714 39.893 38.000 0.297 0.000 1.226 50 I HN 0.024 nan 8.210 nan 0.000 0.443 51 G N -0.068 108.822 108.800 0.150 0.000 2.667 51 G HA2 0.504 4.464 3.960 0.000 0.000 0.294 51 G HA3 0.504 4.464 3.960 0.000 0.000 0.294 51 G C -0.035 174.955 174.900 0.151 0.000 1.467 51 G CA 0.038 45.215 45.100 0.128 0.000 0.852 51 G HN 1.089 nan 8.290 nan 0.000 0.521 52 G N 0.214 109.134 108.800 0.200 0.000 2.295 52 G HA2 0.044 4.004 3.960 0.000 0.000 0.287 52 G HA3 0.044 4.004 3.960 0.000 0.000 0.287 52 G C 1.200 176.129 174.900 0.049 0.000 1.055 52 G CA 1.370 46.577 45.100 0.177 0.000 0.922 52 G HN 2.192 nan 8.290 nan 0.000 0.503 53 T N -1.495 113.086 114.554 0.044 0.000 12.278 53 T HA -0.418 3.932 4.350 0.000 0.000 0.418 53 T C 1.526 176.299 174.700 0.122 0.000 1.446 53 T CA 2.571 64.709 62.100 0.064 0.000 2.394 53 T CB -1.244 67.610 68.868 -0.023 0.000 2.852 53 T HN 1.711 nan 8.240 nan 0.000 0.835 54 N N 0.964 119.716 118.700 0.087 0.000 2.238 54 N HA 0.053 4.793 4.740 0.000 0.000 0.235 54 N C -0.888 174.670 175.510 0.080 0.000 1.209 54 N CA -0.386 52.715 53.050 0.085 0.000 0.879 54 N CB 0.437 38.958 38.487 0.056 0.000 1.136 54 N HN 0.362 nan 8.380 nan 0.000 0.517 55 N N 2.078 120.832 118.700 0.089 0.000 2.420 55 N HA 0.166 4.906 4.740 0.000 0.000 0.249 55 N C -0.309 175.248 175.510 0.077 0.000 1.033 55 N CA -0.183 52.913 53.050 0.076 0.000 0.944 55 N CB 1.180 39.714 38.487 0.077 0.000 1.113 55 N HN 0.220 nan 8.380 nan 0.000 0.502 56 R N 0.832 121.370 120.500 0.063 0.000 2.543 56 R HA 0.455 4.795 4.340 0.000 0.000 0.277 56 R C 0.273 176.594 176.300 0.034 0.000 1.074 56 R CA -0.512 55.618 56.100 0.051 0.000 1.076 56 R CB 0.553 30.883 30.300 0.049 0.000 0.993 56 R HN 0.449 nan 8.270 nan 0.000 0.459 57 A N 4.211 127.041 122.820 0.017 0.000 2.388 57 A HA 0.344 4.664 4.320 0.000 0.000 0.257 57 A C -2.043 175.542 177.584 0.001 0.000 1.095 57 A CA -1.557 50.484 52.037 0.008 0.000 0.791 57 A CB -0.082 18.917 19.000 -0.001 0.000 1.029 57 A HN 0.441 nan 8.150 nan 0.000 0.489 58 P HA 0.354 nan 4.420 nan 0.000 0.268 58 P C 1.051 178.352 177.300 0.002 0.000 1.204 58 P CA 1.388 64.493 63.100 0.007 0.000 0.768 58 P CB 0.936 32.642 31.700 0.009 0.000 0.842 59 G N 1.322 110.126 108.800 0.008 0.000 2.358 59 G HA2 -0.257 3.703 3.960 0.000 0.000 0.224 59 G HA3 -0.257 3.703 3.960 0.000 0.000 0.224 59 G C 0.094 175.000 174.900 0.011 0.000 1.073 59 G CA -0.079 45.026 45.100 0.009 0.000 0.635 59 G HN 0.566 nan 8.290 nan 0.000 0.509 60 V N 4.825 124.732 119.914 -0.011 0.000 2.625 60 V HA 0.238 4.358 4.120 0.000 0.000 0.305 60 V C -0.940 175.187 176.094 0.055 0.000 1.055 60 V CA 0.158 62.435 62.300 -0.038 0.000 1.209 60 V CB 0.398 32.146 31.823 -0.126 0.000 0.877 60 V HN 0.462 nan 8.190 nan 0.000 0.489 61 P HA 0.072 nan 4.420 nan 0.000 0.263 61 P C 0.690 178.121 177.300 0.220 0.000 1.195 61 P CA 0.221 63.431 63.100 0.182 0.000 0.762 61 P CB 0.813 32.644 31.700 0.218 0.000 0.799 62 A N 5.282 128.177 122.820 0.125 0.000 2.054 62 A HA -0.272 4.048 4.320 0.000 0.000 0.223 62 A C 2.033 179.671 177.584 0.091 0.000 1.169 62 A CA 1.893 53.987 52.037 0.095 0.000 0.655 62 A CB -0.939 18.093 19.000 0.053 0.000 0.812 62 A HN 0.708 nan 8.150 nan 0.000 0.462 63 R N -1.980 118.563 120.500 0.072 0.000 2.303 63 R HA -0.018 4.322 4.340 0.000 0.000 0.225 63 R C -0.524 175.718 176.300 -0.096 0.000 1.114 63 R CA 0.645 56.720 56.100 -0.042 0.000 1.007 63 R CB -0.528 29.697 30.300 -0.126 0.000 0.861 63 R HN 0.381 nan 8.270 nan 0.000 0.471 64 F N 1.482 121.404 119.950 -0.047 0.000 2.421 64 F HA 0.358 4.885 4.527 0.000 0.000 0.337 64 F C 0.187 175.951 175.800 -0.061 0.000 1.105 64 F CA -0.365 57.592 58.000 -0.073 0.000 1.049 64 F CB 1.978 40.951 39.000 -0.045 0.000 1.139 64 F HN 0.082 nan 8.300 nan 0.000 0.479 65 S N 1.198 116.960 115.700 0.103 0.000 2.535 65 S HA 0.781 5.251 4.470 0.000 0.000 0.272 65 S C -0.744 173.851 174.600 -0.008 0.000 1.149 65 S CA -0.885 57.344 58.200 0.049 0.000 0.888 65 S CB 1.216 64.430 63.200 0.023 0.000 1.110 65 S HN 0.921 nan 8.310 nan 0.000 0.463 66 G N 0.708 109.531 108.800 0.039 0.000 2.521 66 G HA2 0.866 4.826 3.960 0.000 0.000 0.323 66 G HA3 0.866 4.826 3.960 0.000 0.000 0.323 66 G C -0.224 174.718 174.900 0.070 0.000 1.211 66 G CA -0.258 44.886 45.100 0.072 0.000 0.979 66 G HN 2.103 nan 8.290 nan 0.000 0.490 67 S N -1.747 114.012 115.700 0.099 0.000 2.631 67 S HA 0.386 4.856 4.470 0.000 0.000 0.267 67 S C -1.714 172.938 174.600 0.087 0.000 1.096 67 S CA -0.906 57.335 58.200 0.068 0.000 0.911 67 S CB 0.165 63.385 63.200 0.033 0.000 1.175 67 S HN 0.804 nan 8.310 nan 0.000 0.478 68 L N 0.809 122.064 121.223 0.052 0.000 2.365 68 L HA 0.678 5.018 4.340 0.000 0.000 0.273 68 L C -1.113 175.779 176.870 0.036 0.000 1.000 68 L CA -0.787 54.084 54.840 0.051 0.000 0.819 68 L CB 1.696 43.771 42.059 0.027 0.000 1.284 68 L HN 0.659 nan 8.230 nan 0.000 0.418 69 I N 2.742 123.338 120.570 0.043 0.000 2.464 69 I HA 0.482 4.652 4.170 0.000 0.000 0.277 69 I C 0.877 177.012 176.117 0.030 0.000 1.040 69 I CA -0.166 61.152 61.300 0.029 0.000 1.153 69 I CB 1.095 39.109 38.000 0.024 0.000 1.274 69 I HN 0.925 nan 8.210 nan 0.000 0.469 70 G N 5.854 114.667 108.800 0.021 0.000 2.536 70 G HA2 -0.358 3.602 3.960 0.000 0.000 0.280 70 G HA3 -0.358 3.602 3.960 0.000 0.000 0.280 70 G C 0.532 175.444 174.900 0.021 0.000 1.152 70 G CA 0.565 45.676 45.100 0.019 0.000 0.970 70 G HN 0.784 nan 8.290 nan 0.000 0.549 71 N N 1.507 120.222 118.700 0.024 0.000 2.314 71 N HA 0.212 4.952 4.740 0.000 0.000 0.200 71 N C 0.380 175.910 175.510 0.033 0.000 1.135 71 N CA 0.833 53.898 53.050 0.024 0.000 0.835 71 N CB 0.339 38.841 38.487 0.025 0.000 0.989 71 N HN 0.778 nan 8.380 nan 0.000 0.478 72 K N -0.400 120.026 120.400 0.044 0.000 2.443 72 K HA 0.684 5.005 4.320 0.000 0.000 0.251 72 K C -1.061 175.593 176.600 0.090 0.000 0.972 72 K CA -0.987 55.340 56.287 0.066 0.000 0.833 72 K CB 2.419 34.968 32.500 0.082 0.000 1.317 72 K HN 0.076 nan 8.250 nan 0.000 0.441 73 A N 1.045 123.936 122.820 0.119 0.000 2.354 73 A HA 0.727 5.047 4.320 0.000 0.000 0.269 73 A C -0.763 177.062 177.584 0.402 0.000 1.109 73 A CA -0.186 51.970 52.037 0.199 0.000 0.800 73 A CB 0.551 19.605 19.000 0.091 0.000 1.045 73 A HN 0.684 nan 8.150 nan 0.000 0.489 74 A N 1.271 124.350 122.820 0.432 0.000 2.515 74 A HA 0.659 4.979 4.320 0.000 0.000 0.298 74 A C -1.375 176.161 177.584 -0.080 0.000 1.059 74 A CA -0.439 51.758 52.037 0.266 0.000 0.698 74 A CB 1.283 20.332 19.000 0.082 0.000 1.289 74 A HN 1.531 nan 8.150 nan 0.000 0.404 75 L N 1.417 122.268 121.223 -0.620 0.000 2.325 75 L HA 0.722 5.062 4.340 0.000 0.000 0.281 75 L C -0.431 176.160 176.870 -0.465 0.000 1.004 75 L CA 0.357 54.710 54.840 -0.812 0.000 0.823 75 L CB 1.884 42.997 42.059 -1.577 0.000 1.236 75 L HN 0.656 nan 8.230 nan 0.000 0.415 76 T N 6.391 120.765 114.554 -0.300 0.000 2.797 76 T HA 0.633 4.983 4.350 0.000 0.000 0.279 76 T C -0.264 174.262 174.700 -0.289 0.000 0.991 76 T CA -0.087 61.864 62.100 -0.249 0.000 0.979 76 T CB 0.830 69.605 68.868 -0.155 0.000 0.943 76 T HN 0.401 nan 8.240 nan 0.000 0.444 77 I N 3.349 123.702 120.570 -0.361 0.000 2.389 77 I HA 0.343 4.513 4.170 0.000 0.000 0.288 77 I C 0.326 176.254 176.117 -0.314 0.000 0.999 77 I CA -0.797 60.211 61.300 -0.486 0.000 1.129 77 I CB 1.818 39.423 38.000 -0.657 0.000 1.288 77 I HN 0.615 nan 8.210 nan 0.000 0.444 78 T N 1.518 115.915 114.554 -0.262 0.000 2.821 78 T HA 0.593 4.943 4.350 0.000 0.000 0.307 78 T C 0.608 175.222 174.700 -0.144 0.000 1.034 78 T CA -0.420 61.580 62.100 -0.166 0.000 0.953 78 T CB 1.119 69.918 68.868 -0.116 0.000 0.968 78 T HN 1.102 nan 8.240 nan 0.000 0.462 79 G N 2.227 110.951 108.800 -0.127 0.000 2.255 79 G HA2 0.120 4.080 3.960 0.000 0.000 0.239 79 G HA3 0.120 4.080 3.960 0.000 0.000 0.239 79 G C 0.341 175.174 174.900 -0.112 0.000 1.083 79 G CA -0.401 44.641 45.100 -0.097 0.000 0.826 79 G HN 1.590 nan 8.290 nan 0.000 0.493 80 A N -0.020 122.712 122.820 -0.145 0.000 2.592 80 A HA 0.391 4.711 4.320 0.000 0.000 0.250 80 A C 0.816 178.347 177.584 -0.088 0.000 1.017 80 A CA 0.862 52.806 52.037 -0.154 0.000 0.794 80 A CB 0.229 19.132 19.000 -0.161 0.000 0.917 80 A HN 0.559 nan 8.150 nan 0.000 0.515 81 Q N 1.472 121.230 119.800 -0.069 0.000 2.226 81 Q HA 0.310 4.650 4.340 0.000 0.000 0.256 81 Q C 1.678 177.676 176.000 -0.005 0.000 0.962 81 Q CA 0.346 56.133 55.803 -0.026 0.000 0.887 81 Q CB 1.167 29.902 28.738 -0.006 0.000 1.282 81 Q HN 0.950 nan 8.270 nan 0.000 0.449 82 T N -1.350 113.206 114.554 0.002 0.000 2.802 82 T HA -0.220 4.130 4.350 0.000 0.000 0.269 82 T C 0.702 175.421 174.700 0.031 0.000 1.062 82 T CA 1.776 63.883 62.100 0.012 0.000 1.133 82 T CB 0.002 68.875 68.868 0.008 0.000 0.852 82 T HN 0.531 nan 8.240 nan 0.000 0.485 83 E N 1.444 121.669 120.200 0.043 0.000 2.526 83 E HA 0.046 4.397 4.350 0.000 0.000 0.198 83 E C 0.858 177.527 176.600 0.115 0.000 1.091 83 E CA 0.470 56.910 56.400 0.066 0.000 0.880 83 E CB -0.062 29.679 29.700 0.069 0.000 0.873 83 E HN 0.615 nan 8.360 nan 0.000 0.527 84 D N 0.256 120.727 120.400 0.118 0.000 2.395 84 D HA 0.009 4.649 4.640 0.000 0.000 0.213 84 D C -0.167 176.260 176.300 0.212 0.000 1.110 84 D CA -0.013 54.116 54.000 0.214 0.000 0.835 84 D CB 0.179 41.050 40.800 0.118 0.000 0.965 84 D HN 0.187 nan 8.370 nan 0.000 0.505 85 E N 0.852 121.119 120.200 0.112 0.000 2.366 85 E HA 0.390 4.740 4.350 0.000 0.000 0.266 85 E C -0.326 176.305 176.600 0.050 0.000 1.015 85 E CA -0.120 56.328 56.400 0.081 0.000 0.906 85 E CB 0.548 30.268 29.700 0.033 0.000 0.979 85 E HN 0.184 nan 8.360 nan 0.000 0.443 86 A N 3.585 126.426 122.820 0.035 0.000 2.415 86 A HA 0.350 4.670 4.320 0.000 0.000 0.294 86 A C -1.597 175.879 177.584 -0.180 0.000 1.019 86 A CA -0.866 51.085 52.037 -0.144 0.000 0.603 86 A CB 0.520 19.324 19.000 -0.326 0.000 1.382 86 A HN 0.488 nan 8.150 nan 0.000 0.483 87 I N 0.927 121.319 120.570 -0.298 0.000 2.330 87 I HA 0.413 4.583 4.170 0.000 0.000 0.289 87 I C -1.314 174.601 176.117 -0.336 0.000 1.001 87 I CA -0.300 60.857 61.300 -0.239 0.000 1.193 87 I CB 0.974 38.853 38.000 -0.202 0.000 1.345 87 I HN 0.538 nan 8.210 nan 0.000 0.461 88 Y N 5.961 126.233 120.300 -0.047 0.000 2.335 88 Y HA 0.470 5.020 4.550 0.000 0.000 0.339 88 Y C -0.238 175.737 175.900 0.126 0.000 0.987 88 Y CA -0.330 57.859 58.100 0.150 0.000 1.140 88 Y CB 0.907 39.488 38.460 0.201 0.000 1.173 88 Y HN 0.346 nan 8.280 nan 0.000 0.486 89 F N 2.447 122.684 119.950 0.477 0.000 2.483 89 F HA 0.647 5.174 4.527 0.000 0.000 0.329 89 F C 0.259 176.236 175.800 0.296 0.000 1.064 89 F CA -0.883 57.357 58.000 0.401 0.000 0.986 89 F CB 1.270 40.520 39.000 0.418 0.000 1.218 89 F HN 0.544 nan 8.300 nan 0.000 0.484 90 c N 0.962 119.681 118.600 0.197 0.000 2.779 90 c HA 1.013 5.583 4.570 0.000 0.000 0.314 90 c C -0.759 173.195 174.090 -0.226 0.000 1.231 90 c CA -0.735 55.324 56.329 -0.450 0.000 1.652 90 c CB 0.779 42.610 42.510 -1.132 0.000 2.198 90 c HN 1.147 nan 8.230 nan 0.000 0.483 91 A N 2.200 124.788 122.820 -0.387 0.000 2.574 91 A HA 0.870 5.190 4.320 0.000 0.000 0.297 91 A C -1.503 176.049 177.584 -0.053 0.000 1.062 91 A CA -0.581 51.204 52.037 -0.419 0.000 0.686 91 A CB 1.050 19.321 19.000 -1.214 0.000 1.285 91 A HN 1.162 nan 8.150 nan 0.000 0.403 92 L N 1.364 122.624 121.223 0.063 0.000 2.410 92 L HA 0.463 4.803 4.340 0.000 0.000 0.270 92 L C -0.758 175.960 176.870 -0.253 0.000 0.983 92 L CA -0.372 54.402 54.840 -0.109 0.000 0.822 92 L CB 2.071 43.867 42.059 -0.438 0.000 1.285 92 L HN 0.862 nan 8.230 nan 0.000 0.409 93 W N 4.341 125.106 121.300 -0.891 0.000 2.357 93 W HA 0.387 5.047 4.660 0.000 0.000 0.317 93 W C -1.719 174.325 176.519 -0.792 0.000 1.101 93 W CA -0.382 56.218 57.345 -1.241 0.000 1.380 93 W CB 0.722 29.183 29.460 -1.664 0.000 1.266 93 W HN 0.440 nan 8.180 nan 0.000 0.419 94 Y N 5.091 124.728 120.300 -1.105 0.000 2.334 94 Y HA 0.168 4.718 4.550 0.000 0.000 0.336 94 Y C 1.368 176.591 175.900 -1.129 0.000 0.960 94 Y CA -0.287 57.292 58.100 -0.869 0.000 1.164 94 Y CB 1.445 39.558 38.460 -0.578 0.000 1.155 94 Y HN 0.527 nan 8.280 nan 0.000 0.478 95 S N 1.717 117.024 115.700 -0.654 0.000 4.152 95 S HA -0.394 4.077 4.470 0.000 0.000 0.538 95 S C 1.394 175.569 174.600 -0.709 0.000 1.122 95 S CA 2.325 60.243 58.200 -0.470 0.000 3.542 95 S CB -0.977 62.117 63.200 -0.177 0.000 2.163 95 S HN 1.005 nan 8.310 nan 0.000 0.456 96 N N 3.513 121.978 118.700 -0.391 0.000 2.295 96 N HA 0.049 4.789 4.740 0.000 0.000 0.221 96 N C -0.012 175.371 175.510 -0.212 0.000 1.129 96 N CA 0.648 53.557 53.050 -0.235 0.000 0.836 96 N CB -0.412 38.055 38.487 -0.034 0.000 1.040 96 N HN 0.933 nan 8.380 nan 0.000 0.494 97 H N -3.798 114.679 119.070 -0.989 0.000 3.005 97 H HA 0.198 4.754 4.556 0.000 0.000 0.311 97 H C -1.895 173.214 175.328 -0.366 0.000 1.366 97 H CA -0.913 54.871 56.048 -0.439 0.000 1.210 97 H CB -0.497 29.198 29.762 -0.111 0.000 1.894 97 H HN -0.030 nan 8.280 nan 0.000 0.520 98 W N 1.084 122.471 121.300 0.145 0.000 2.449 98 W HA 0.573 5.233 4.660 0.000 0.000 0.331 98 W C -0.389 176.204 176.519 0.124 0.000 1.119 98 W CA -0.534 56.898 57.345 0.144 0.000 1.240 98 W CB 1.932 31.502 29.460 0.183 0.000 1.251 98 W HN 0.402 nan 8.180 nan 0.000 0.576 99 V N 3.732 123.848 119.914 0.337 0.000 2.588 99 V HA 0.420 4.540 4.120 0.000 0.000 0.304 99 V C -0.720 175.509 176.094 0.224 0.000 1.042 99 V CA -1.178 61.335 62.300 0.355 0.000 0.877 99 V CB 1.109 33.165 31.823 0.389 0.000 0.996 99 V HN 0.263 nan 8.190 nan 0.000 0.425 100 F N 1.752 121.831 119.950 0.215 0.000 2.432 100 F HA 0.743 5.270 4.527 0.000 0.000 0.329 100 F C 1.165 177.089 175.800 0.207 0.000 1.076 100 F CA 0.020 58.125 58.000 0.174 0.000 1.018 100 F CB 1.594 40.648 39.000 0.090 0.000 1.201 100 F HN 0.636 nan 8.300 nan 0.000 0.489 101 G N 0.474 109.517 108.800 0.405 0.000 2.599 101 G HA2 0.366 4.326 3.960 0.000 0.000 0.264 101 G HA3 0.366 4.326 3.960 0.000 0.000 0.264 101 G C 0.995 176.161 174.900 0.442 0.000 1.200 101 G CA -0.218 45.076 45.100 0.324 0.000 0.896 101 G HN 0.906 nan 8.290 nan 0.000 0.536 102 G N -0.990 107.989 108.800 0.298 0.000 2.432 102 G HA2 0.417 4.377 3.960 0.000 0.000 0.219 102 G HA3 0.417 4.377 3.960 0.000 0.000 0.219 102 G C 1.011 176.030 174.900 0.198 0.000 1.135 102 G CA 1.084 46.347 45.100 0.271 0.000 0.767 102 G HN 2.064 nan 8.290 nan 0.000 0.550 103 G N -2.313 106.456 108.800 -0.052 0.000 2.674 103 G HA2 0.231 4.191 3.960 0.000 0.000 0.686 103 G HA3 0.231 4.191 3.960 0.000 0.000 0.686 103 G C -0.640 174.104 174.900 -0.260 0.000 1.195 103 G CA -0.353 44.349 45.100 -0.663 0.000 0.776 103 G HN 0.608 nan 8.290 nan 0.000 0.654 104 T N 1.749 116.202 114.554 -0.168 0.000 2.791 104 T HA 0.759 5.109 4.350 0.000 0.000 0.288 104 T C 0.552 175.265 174.700 0.022 0.000 0.999 104 T CA 0.233 62.334 62.100 0.003 0.000 0.952 104 T CB 1.452 70.390 68.868 0.116 0.000 0.938 104 T HN 1.284 nan 8.240 nan 0.000 0.444 105 K N 2.600 123.003 120.400 0.004 0.000 2.297 105 K HA 0.555 4.875 4.320 0.000 0.000 0.286 105 K C -0.395 176.250 176.600 0.074 0.000 1.053 105 K CA -0.599 55.700 56.287 0.020 0.000 0.940 105 K CB 0.238 32.735 32.500 -0.004 0.000 1.019 105 K HN 0.592 nan 8.250 nan 0.000 0.475 106 L N 2.448 123.755 121.223 0.140 0.000 2.295 106 L HA 0.389 4.730 4.340 0.000 0.000 0.281 106 L C -0.221 176.702 176.870 0.089 0.000 1.018 106 L CA 0.098 55.020 54.840 0.136 0.000 0.841 106 L CB 1.548 43.744 42.059 0.227 0.000 1.218 106 L HN 0.622 nan 8.230 nan 0.000 0.424 107 T N 4.938 119.516 114.554 0.038 0.000 2.863 107 T HA 0.222 4.572 4.350 0.000 0.000 0.299 107 T C -0.078 174.628 174.700 0.009 0.000 0.973 107 T CA 0.010 62.121 62.100 0.020 0.000 0.994 107 T CB 0.453 69.326 68.868 0.007 0.000 0.961 107 T HN 0.447 nan 8.240 nan 0.000 0.552 108 V N 6.720 126.644 119.914 0.016 0.000 2.686 108 V HA 0.388 4.508 4.120 0.000 0.000 0.295 108 V C 0.506 176.596 176.094 -0.006 0.000 1.055 108 V CA -0.549 61.750 62.300 -0.002 0.000 1.050 108 V CB 0.341 32.167 31.823 0.006 0.000 0.984 108 V HN 0.935 nan 8.190 nan 0.000 0.482 109 L N 4.176 125.389 121.223 -0.016 0.000 3.162 109 L HA -0.130 4.210 4.340 0.000 0.000 0.673 109 L C -0.145 176.718 176.870 -0.011 0.000 1.045 109 L CA 1.048 55.880 54.840 -0.014 0.000 1.297 109 L CB -0.658 41.394 42.059 -0.011 0.000 1.732 109 L HN 1.119 nan 8.230 nan 0.000 0.855 110 E N 0.000 120.192 120.200 -0.014 0.000 2.725 110 E HA 0.000 4.350 4.350 0.000 0.000 0.291 110 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 110 E CB 0.000 nan 29.700 nan 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440