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 1a7b_1_B DATA FIRST_RESID 5 DATA SEQUENCE TVWGALGHGI NLNIPNFQMT DDIDEVRWER GSTLVAEFKR KXXPFLKSGA DATA SEQUENCE FEILANGDLK IKNLTRDDSG TYNVTVYSTN GTRILDKALD LRILE 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.654 174.700 -0.077 0.000 1.109 5 T CA 0.000 62.055 62.100 -0.076 0.000 1.349 5 T CB 0.000 68.808 68.868 -0.100 0.000 0.612 6 V N 1.929 121.744 119.914 -0.164 0.000 2.656 6 V HA 0.946 5.065 4.120 -0.002 0.000 0.307 6 V C -1.132 174.824 176.094 -0.230 0.000 1.051 6 V CA -1.073 61.167 62.300 -0.099 0.000 0.893 6 V CB 1.618 33.427 31.823 -0.023 0.000 0.999 6 V HN 0.886 nan 8.190 nan 0.000 0.426 7 W N 1.854 123.158 121.300 0.007 0.000 2.551 7 W HA 0.864 5.523 4.660 -0.002 0.000 0.330 7 W C 0.469 176.987 176.519 -0.002 0.000 1.063 7 W CA -0.181 57.166 57.345 0.003 0.000 1.222 7 W CB 2.437 31.898 29.460 0.002 0.000 1.349 7 W HN 1.095 nan 8.180 nan 0.000 0.536 8 G N 0.628 109.579 108.800 0.252 0.000 2.766 8 G HA2 0.610 4.569 3.960 -0.002 0.000 0.297 8 G HA3 0.610 4.569 3.960 -0.002 0.000 0.297 8 G C -1.643 173.347 174.900 0.149 0.000 1.431 8 G CA -0.924 44.264 45.100 0.147 0.000 1.042 8 G HN 0.661 nan 8.290 nan 0.000 0.542 9 A N 1.786 124.678 122.820 0.121 0.000 2.354 9 A HA 0.681 5.000 4.320 -0.002 0.000 0.269 9 A C 0.512 178.201 177.584 0.175 0.000 1.109 9 A CA -0.393 51.725 52.037 0.136 0.000 0.800 9 A CB 0.658 19.710 19.000 0.088 0.000 1.045 9 A HN 0.978 nan 8.150 nan 0.000 0.489 10 L N 1.746 123.057 121.223 0.147 0.000 2.482 10 L HA 0.409 4.748 4.340 -0.002 0.000 0.273 10 L C 1.594 178.513 176.870 0.081 0.000 1.228 10 L CA 1.683 56.581 54.840 0.097 0.000 0.827 10 L CB 0.573 42.668 42.059 0.060 0.000 1.099 10 L HN 1.299 nan 8.230 nan 0.000 0.494 11 G N 0.296 109.074 108.800 -0.036 0.000 2.458 11 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.237 11 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.237 11 G C 0.133 174.849 174.900 -0.306 0.000 1.113 11 G CA 0.538 45.515 45.100 -0.206 0.000 0.655 11 G HN 0.737 nan 8.290 nan 0.000 0.513 12 H N 0.450 119.520 119.070 -0.000 0.000 2.523 12 H HA 0.602 5.156 4.556 -0.002 0.000 0.345 12 H C 1.024 176.346 175.328 -0.009 0.000 1.261 12 H CA 0.135 56.181 56.048 -0.004 0.000 1.343 12 H CB 0.793 30.555 29.762 0.001 0.000 1.650 12 H HN 0.539 nan 8.280 nan 0.000 0.591 13 G N -0.504 108.364 108.800 0.114 0.000 2.477 13 G HA2 0.472 4.431 3.960 -0.002 0.000 0.304 13 G HA3 0.472 4.431 3.960 -0.002 0.000 0.304 13 G C -1.092 173.825 174.900 0.028 0.000 1.175 13 G CA -0.202 44.923 45.100 0.040 0.000 0.907 13 G HN 0.487 nan 8.290 nan 0.000 0.509 14 I N -0.542 120.020 120.570 -0.013 0.000 2.722 14 I HA 0.455 4.623 4.170 -0.002 0.000 0.295 14 I C -1.733 174.340 176.117 -0.075 0.000 1.161 14 I CA -1.333 59.951 61.300 -0.027 0.000 1.032 14 I CB 2.428 40.415 38.000 -0.021 0.000 1.244 14 I HN 0.291 nan 8.210 nan 0.000 0.421 15 N N 7.206 125.865 118.700 -0.070 0.000 2.446 15 N HA 0.472 5.210 4.740 -0.002 0.000 0.265 15 N C -1.207 174.234 175.510 -0.115 0.000 0.975 15 N CA -0.317 52.669 53.050 -0.107 0.000 0.928 15 N CB 1.798 40.248 38.487 -0.062 0.000 1.160 15 N HN 0.517 nan 8.380 nan 0.000 0.495 16 L N 2.436 123.519 121.223 -0.235 0.000 2.342 16 L HA 0.233 4.572 4.340 -0.002 0.000 0.285 16 L C 0.576 177.435 176.870 -0.019 0.000 1.095 16 L CA -0.214 54.513 54.840 -0.188 0.000 0.843 16 L CB -0.145 41.641 42.059 -0.455 0.000 1.201 16 L HN 0.320 nan 8.230 nan 0.000 0.445 17 N N 3.793 122.544 118.700 0.085 0.000 2.518 17 N HA 0.213 4.952 4.740 -0.002 0.000 0.266 17 N C -0.332 175.325 175.510 0.245 0.000 1.196 17 N CA -0.356 52.783 53.050 0.149 0.000 0.947 17 N CB 1.829 40.378 38.487 0.103 0.000 1.098 17 N HN 0.503 nan 8.380 nan 0.000 0.450 18 I N 4.029 124.748 120.570 0.249 0.000 2.301 18 I HA 0.212 4.381 4.170 -0.002 0.000 0.292 18 I C -1.905 174.306 176.117 0.156 0.000 1.046 18 I CA -2.148 59.253 61.300 0.169 0.000 1.282 18 I CB 0.750 38.767 38.000 0.029 0.000 1.409 18 I HN 0.368 nan 8.210 nan 0.000 0.484 19 P HA 0.000 nan 4.420 nan 0.000 0.262 19 P C -0.417 176.958 177.300 0.126 0.000 1.182 19 P CA 0.416 63.575 63.100 0.098 0.000 0.761 19 P CB 0.196 31.932 31.700 0.059 0.000 0.795 20 N N -0.793 117.973 118.700 0.112 0.000 2.678 20 N HA -0.260 4.479 4.740 -0.002 0.000 0.249 20 N C -0.387 175.211 175.510 0.146 0.000 1.119 20 N CA 0.364 53.473 53.050 0.099 0.000 0.718 20 N CB -1.473 37.057 38.487 0.072 0.000 1.060 20 N HN 0.420 nan 8.380 nan 0.000 0.552 21 F N 0.980 120.937 119.950 0.011 0.000 2.432 21 F HA 0.582 5.108 4.527 -0.002 0.000 0.329 21 F C 0.090 175.896 175.800 0.009 0.000 1.076 21 F CA -0.649 57.355 58.000 0.008 0.000 1.018 21 F CB 1.604 40.608 39.000 0.007 0.000 1.201 21 F HN -0.086 nan 8.300 nan 0.000 0.489 22 Q N 4.700 123.840 119.800 -1.101 0.000 2.295 22 Q HA 0.343 4.682 4.340 -0.002 0.000 0.259 22 Q C -1.244 174.108 176.000 -1.080 0.000 0.966 22 Q CA -0.716 54.645 55.803 -0.738 0.000 0.763 22 Q CB 1.539 30.043 28.738 -0.390 0.000 1.283 22 Q HN 0.689 nan 8.270 nan 0.000 0.445 23 M N 3.280 122.528 119.600 -0.587 0.000 2.364 23 M HA 0.266 4.745 4.480 -0.002 0.000 0.342 23 M C -0.670 175.542 176.300 -0.146 0.000 1.601 23 M CA 0.534 55.713 55.300 -0.202 0.000 1.156 23 M CB -0.079 32.572 32.600 0.085 0.000 1.912 23 M HN 0.644 nan 8.290 nan 0.000 0.460 24 T N 0.116 114.605 114.554 -0.109 0.000 2.910 24 T HA 0.475 4.824 4.350 -0.002 0.000 0.287 24 T C 0.537 175.254 174.700 0.028 0.000 1.050 24 T CA -0.882 61.188 62.100 -0.050 0.000 1.011 24 T CB 0.979 69.804 68.868 -0.072 0.000 1.195 24 T HN 0.561 nan 8.240 nan 0.000 0.540 25 D N 0.379 120.798 120.400 0.032 0.000 2.310 25 D HA -0.066 4.573 4.640 -0.002 0.000 0.212 25 D C 1.276 177.624 176.300 0.079 0.000 0.965 25 D CA 0.780 54.819 54.000 0.064 0.000 0.879 25 D CB -0.004 40.823 40.800 0.046 0.000 0.921 25 D HN 0.558 nan 8.370 nan 0.000 0.510 26 D N 0.709 121.146 120.400 0.062 0.000 2.144 26 D HA -0.088 4.551 4.640 -0.002 0.000 0.200 26 D C 1.060 177.425 176.300 0.109 0.000 0.978 26 D CA 0.299 54.340 54.000 0.068 0.000 0.833 26 D CB 0.332 41.160 40.800 0.046 0.000 0.961 26 D HN 0.197 nan 8.370 nan 0.000 0.470 27 I N 2.306 122.967 120.570 0.151 0.000 2.664 27 I HA -0.092 4.076 4.170 -0.002 0.000 0.284 27 I C 1.362 177.643 176.117 0.273 0.000 1.154 27 I CA 0.550 61.991 61.300 0.234 0.000 1.402 27 I CB 0.414 38.612 38.000 0.331 0.000 1.395 27 I HN -0.096 nan 8.210 nan 0.000 0.545 28 D N 4.919 125.445 120.400 0.210 0.000 2.431 28 D HA 0.013 4.652 4.640 -0.002 0.000 0.235 28 D C 0.574 176.941 176.300 0.111 0.000 0.980 28 D CA 0.634 54.720 54.000 0.143 0.000 0.912 28 D CB 0.798 41.636 40.800 0.064 0.000 1.056 28 D HN 0.659 nan 8.370 nan 0.000 0.494 29 E N -0.316 119.975 120.200 0.151 0.000 2.314 29 E HA 0.530 4.879 4.350 -0.002 0.000 0.272 29 E C -1.779 174.915 176.600 0.158 0.000 0.884 29 E CA -0.879 55.599 56.400 0.130 0.000 0.753 29 E CB 2.282 31.995 29.700 0.021 0.000 1.213 29 E HN -0.132 nan 8.360 nan 0.000 0.432 30 V N 4.121 124.152 119.914 0.194 0.000 2.488 30 V HA 0.427 4.545 4.120 -0.002 0.000 0.293 30 V C -0.829 175.270 176.094 0.009 0.000 1.027 30 V CA -0.836 61.476 62.300 0.020 0.000 0.862 30 V CB 1.365 33.206 31.823 0.029 0.000 1.008 30 V HN 0.704 nan 8.190 nan 0.000 0.428 31 R N 2.804 123.223 120.500 -0.135 0.000 2.409 31 R HA 0.593 4.931 4.340 -0.002 0.000 0.313 31 R C -1.693 174.487 176.300 -0.200 0.000 0.953 31 R CA -0.578 55.472 56.100 -0.083 0.000 0.849 31 R CB 1.283 31.549 30.300 -0.057 0.000 1.171 31 R HN 0.531 nan 8.270 nan 0.000 0.458 32 W N 2.472 123.756 121.300 -0.027 0.000 2.365 32 W HA 0.357 5.015 4.660 -0.003 0.000 0.316 32 W C -0.159 176.340 176.519 -0.032 0.000 1.164 32 W CA -0.099 57.224 57.345 -0.036 0.000 1.204 32 W CB 1.680 31.120 29.460 -0.033 0.000 1.213 32 W HN 0.547 nan 8.180 nan 0.000 0.539 33 E N 1.846 122.164 120.200 0.196 0.000 2.321 33 E HA 0.253 4.602 4.350 -0.002 0.000 0.278 33 E C -1.182 175.480 176.600 0.103 0.000 0.902 33 E CA -1.315 55.149 56.400 0.107 0.000 0.758 33 E CB 2.367 32.082 29.700 0.026 0.000 1.213 33 E HN 0.292 nan 8.360 nan 0.000 0.426 34 R N 2.179 122.722 120.500 0.072 0.000 2.239 34 R HA 0.499 4.838 4.340 -0.002 0.000 0.332 34 R C 0.499 176.812 176.300 0.021 0.000 0.988 34 R CA 0.695 56.824 56.100 0.047 0.000 0.859 34 R CB 0.313 30.633 30.300 0.033 0.000 1.148 34 R HN 0.786 nan 8.270 nan 0.000 0.482 35 G N 2.151 110.959 108.800 0.012 0.000 2.550 35 G HA2 -0.418 3.541 3.960 -0.002 0.000 0.277 35 G HA3 -0.418 3.541 3.960 -0.002 0.000 0.277 35 G C 0.658 175.556 174.900 -0.003 0.000 1.190 35 G CA 0.381 45.481 45.100 0.000 0.000 0.971 35 G HN 0.768 nan 8.290 nan 0.000 0.559 36 S N -1.074 114.623 115.700 -0.006 0.000 2.461 36 S HA 0.223 4.691 4.470 -0.002 0.000 0.228 36 S C 1.229 175.824 174.600 -0.008 0.000 1.005 36 S CA 1.733 59.927 58.200 -0.010 0.000 0.942 36 S CB -0.152 63.040 63.200 -0.012 0.000 0.776 36 S HN 1.105 nan 8.310 nan 0.000 0.514 37 T N 3.234 117.787 114.554 -0.002 0.000 2.888 37 T HA 0.242 4.590 4.350 -0.002 0.000 0.301 37 T C -0.194 174.513 174.700 0.012 0.000 1.001 37 T CA -0.172 61.929 62.100 0.001 0.000 1.147 37 T CB 0.378 69.247 68.868 0.002 0.000 0.931 37 T HN 0.341 nan 8.240 nan 0.000 0.541 38 L N 5.683 126.910 121.223 0.007 0.000 2.315 38 L HA 0.215 4.553 4.340 -0.002 0.000 0.283 38 L C 0.932 177.823 176.870 0.035 0.000 1.089 38 L CA -0.299 54.552 54.840 0.020 0.000 0.833 38 L CB 0.526 42.585 42.059 0.000 0.000 1.170 38 L HN 0.540 nan 8.230 nan 0.000 0.442 39 V N 5.073 125.030 119.914 0.072 0.000 2.403 39 V HA 0.225 4.344 4.120 -0.002 0.000 0.239 39 V C 0.766 176.907 176.094 0.078 0.000 1.041 39 V CA 1.121 63.463 62.300 0.071 0.000 1.051 39 V CB 0.234 32.112 31.823 0.092 0.000 0.704 39 V HN 0.821 nan 8.190 nan 0.000 0.472 40 A N 0.270 123.180 122.820 0.151 0.000 2.449 40 A HA 0.791 5.109 4.320 -0.002 0.000 0.302 40 A C -1.118 176.579 177.584 0.187 0.000 1.048 40 A CA -0.367 51.764 52.037 0.156 0.000 0.708 40 A CB 1.962 21.060 19.000 0.164 0.000 1.274 40 A HN 0.290 nan 8.150 nan 0.000 0.410 41 E N 1.016 121.304 120.200 0.146 0.000 2.278 41 E HA 0.607 4.955 4.350 -0.002 0.000 0.272 41 E C -2.065 174.635 176.600 0.167 0.000 0.890 41 E CA -0.350 56.124 56.400 0.123 0.000 0.770 41 E CB 1.184 30.910 29.700 0.043 0.000 1.212 41 E HN 0.641 nan 8.360 nan 0.000 0.415 42 F N 4.101 124.076 119.950 0.041 0.000 2.507 42 F HA 0.691 5.217 4.527 -0.002 0.000 0.325 42 F C -1.289 174.530 175.800 0.032 0.000 1.116 42 F CA -0.614 57.411 58.000 0.042 0.000 0.930 42 F CB 1.373 40.409 39.000 0.060 0.000 1.146 42 F HN 0.447 nan 8.300 nan 0.000 0.447 43 K N 6.173 125.973 120.400 -1.000 0.000 2.588 43 K HA 0.325 4.644 4.320 -0.002 0.000 0.250 43 K C -0.004 176.115 176.600 -0.802 0.000 0.972 43 K CA -0.622 55.219 56.287 -0.742 0.000 0.821 43 K CB 1.690 34.021 32.500 -0.281 0.000 1.249 43 K HN 0.881 nan 8.250 nan 0.000 0.442 44 R N 2.238 122.348 120.500 -0.650 0.000 2.062 44 R HA 0.052 4.390 4.340 -0.002 0.000 0.226 44 R C 0.573 176.800 176.300 -0.122 0.000 1.125 44 R CA 1.208 57.138 56.100 -0.284 0.000 0.966 44 R CB 0.252 30.541 30.300 -0.020 0.000 0.861 44 R HN 0.479 nan 8.270 nan 0.000 0.433 49 F N 2.452 122.391 119.950 -0.019 0.000 2.410 49 F HA 0.664 5.190 4.527 -0.002 0.000 0.348 49 F C -1.114 174.691 175.800 0.007 0.000 1.106 49 F CA -0.179 57.815 58.000 -0.011 0.000 1.163 49 F CB 0.506 39.492 39.000 -0.024 0.000 1.129 49 F HN 0.096 nan 8.300 nan 0.000 0.516 50 L N 7.377 127.985 121.223 -1.025 0.000 2.385 50 L HA 0.330 4.669 4.340 -0.002 0.000 0.273 50 L C 0.929 177.184 176.870 -1.026 0.000 0.990 50 L CA -0.918 53.462 54.840 -0.766 0.000 0.821 50 L CB 2.037 43.945 42.059 -0.252 0.000 1.279 50 L HN 0.727 nan 8.230 nan 0.000 0.412 51 K N 1.586 121.600 120.400 -0.643 0.000 1.991 51 K HA -0.120 4.199 4.320 -0.002 0.000 0.212 51 K C 0.821 177.420 176.600 -0.002 0.000 1.049 51 K CA 1.838 57.991 56.287 -0.223 0.000 0.932 51 K CB 0.240 32.724 32.500 -0.026 0.000 0.717 51 K HN 0.769 nan 8.250 nan 0.000 0.441 52 S N -3.191 112.620 115.700 0.185 0.000 2.851 52 S HA 0.443 4.912 4.470 -0.002 0.000 0.313 52 S C 0.986 175.599 174.600 0.022 0.000 1.163 52 S CA -0.478 57.772 58.200 0.084 0.000 0.850 52 S CB 1.174 64.418 63.200 0.073 0.000 1.245 52 S HN 0.184 nan 8.310 nan 0.000 0.558 53 G N -0.124 108.651 108.800 -0.042 0.000 2.572 53 G HA2 0.270 4.228 3.960 -0.002 0.000 0.216 53 G HA3 0.270 4.228 3.960 -0.002 0.000 0.216 53 G C 1.302 176.126 174.900 -0.127 0.000 1.133 53 G CA 0.579 45.641 45.100 -0.064 0.000 0.791 53 G HN 1.124 nan 8.290 nan 0.000 0.538 54 A N -0.034 122.632 122.820 -0.258 0.000 2.067 54 A HA 0.346 4.665 4.320 -0.002 0.000 0.219 54 A C 0.612 177.864 177.584 -0.555 0.000 1.158 54 A CA 0.384 52.139 52.037 -0.470 0.000 0.661 54 A CB -0.240 18.333 19.000 -0.711 0.000 0.801 54 A HN 0.219 nan 8.150 nan 0.000 0.452 55 F N -1.347 118.578 119.950 -0.041 0.000 2.450 55 F HA 0.655 5.181 4.527 -0.001 0.000 0.328 55 F C 0.392 176.158 175.800 -0.057 0.000 1.068 55 F CA -1.039 56.936 58.000 -0.042 0.000 1.007 55 F CB 1.116 40.090 39.000 -0.043 0.000 1.251 55 F HN 0.152 nan 8.300 nan 0.000 0.492 56 E N 1.625 121.924 120.200 0.164 0.000 2.522 56 E HA 0.271 4.619 4.350 -0.002 0.000 0.315 56 E C -1.866 174.768 176.600 0.058 0.000 0.917 56 E CA -0.448 55.992 56.400 0.067 0.000 0.796 56 E CB 1.845 31.562 29.700 0.029 0.000 1.323 56 E HN 0.715 nan 8.360 nan 0.000 0.397 57 I N 5.840 126.432 120.570 0.037 0.000 2.395 57 I HA 0.296 4.465 4.170 -0.002 0.000 0.289 57 I C -0.496 175.635 176.117 0.024 0.000 1.023 57 I CA -0.425 60.894 61.300 0.032 0.000 1.350 57 I CB 0.380 38.398 38.000 0.030 0.000 1.409 57 I HN 0.572 nan 8.210 nan 0.000 0.507 58 L N 7.048 128.283 121.223 0.021 0.000 2.479 58 L HA 0.354 4.693 4.340 -0.002 0.000 0.249 58 L C 1.607 178.487 176.870 0.017 0.000 1.178 58 L CA -0.347 54.503 54.840 0.016 0.000 0.811 58 L CB 0.747 42.813 42.059 0.012 0.000 1.187 58 L HN 0.741 nan 8.230 nan 0.000 0.480 59 A N 0.802 123.631 122.820 0.014 0.000 2.121 59 A HA -0.116 4.202 4.320 -0.002 0.000 0.218 59 A C 1.388 178.981 177.584 0.016 0.000 1.154 59 A CA 1.325 53.371 52.037 0.016 0.000 0.679 59 A CB -0.703 18.305 19.000 0.014 0.000 0.795 59 A HN 0.895 nan 8.150 nan 0.000 0.458 60 N N -1.682 117.026 118.700 0.014 0.000 2.214 60 N HA 0.227 4.966 4.740 -0.002 0.000 0.214 60 N C 0.999 176.518 175.510 0.014 0.000 1.132 60 N CA 0.998 54.056 53.050 0.012 0.000 0.856 60 N CB 0.349 38.841 38.487 0.008 0.000 1.020 60 N HN 0.543 nan 8.380 nan 0.000 0.509 61 G N 0.637 109.448 108.800 0.018 0.000 2.253 61 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.251 61 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.251 61 G C -0.293 174.619 174.900 0.020 0.000 0.998 61 G CA 0.231 45.344 45.100 0.023 0.000 0.621 61 G HN 0.466 nan 8.290 nan 0.000 0.524 62 D N 0.363 120.771 120.400 0.013 0.000 2.449 62 D HA 0.333 4.972 4.640 -0.002 0.000 0.236 62 D C 0.746 177.054 176.300 0.013 0.000 1.149 62 D CA 0.035 54.040 54.000 0.008 0.000 0.878 62 D CB 0.767 41.568 40.800 0.000 0.000 1.198 62 D HN 0.315 nan 8.370 nan 0.000 0.446 63 L N 2.096 123.323 121.223 0.008 0.000 2.275 63 L HA 0.256 4.594 4.340 -0.002 0.000 0.288 63 L C 0.092 176.973 176.870 0.019 0.000 1.046 63 L CA -0.521 54.333 54.840 0.024 0.000 0.805 63 L CB 0.708 42.778 42.059 0.018 0.000 1.193 63 L HN 0.212 nan 8.230 nan 0.000 0.426 64 K N 6.796 127.228 120.400 0.054 0.000 2.389 64 K HA 0.432 4.750 4.320 -0.002 0.000 0.261 64 K C -0.968 175.676 176.600 0.073 0.000 1.014 64 K CA -0.547 55.762 56.287 0.038 0.000 0.920 64 K CB 0.840 33.352 32.500 0.020 0.000 1.149 64 K HN 0.585 nan 8.250 nan 0.000 0.444 65 I N 5.886 126.482 120.570 0.043 0.000 2.301 65 I HA 0.065 4.234 4.170 -0.002 0.000 0.292 65 I C 1.091 177.166 176.117 -0.070 0.000 1.046 65 I CA -0.442 60.860 61.300 0.003 0.000 1.282 65 I CB 1.186 39.199 38.000 0.021 0.000 1.409 65 I HN 0.645 nan 8.210 nan 0.000 0.484 66 K N 3.662 123.995 120.400 -0.112 0.000 1.991 66 K HA -0.131 4.187 4.320 -0.002 0.000 0.212 66 K C 0.351 176.898 176.600 -0.088 0.000 1.049 66 K CA 1.514 57.745 56.287 -0.093 0.000 0.932 66 K CB -0.074 32.364 32.500 -0.104 0.000 0.717 66 K HN 0.463 nan 8.250 nan 0.000 0.441 67 N N 0.634 119.265 118.700 -0.114 0.000 2.483 67 N HA 0.177 4.915 4.740 -0.002 0.000 0.267 67 N C -1.474 173.987 175.510 -0.081 0.000 0.998 67 N CA -0.422 52.577 53.050 -0.085 0.000 0.918 67 N CB 1.064 39.503 38.487 -0.080 0.000 1.215 67 N HN -0.074 nan 8.380 nan 0.000 0.500 68 L N 1.780 122.972 121.223 -0.052 0.000 2.485 68 L HA 0.336 4.675 4.340 -0.002 0.000 0.275 68 L C 0.184 177.041 176.870 -0.021 0.000 1.207 68 L CA 1.001 55.823 54.840 -0.031 0.000 0.855 68 L CB 0.278 42.325 42.059 -0.021 0.000 1.114 68 L HN 0.555 nan 8.230 nan 0.000 0.485 69 T N 3.415 117.968 114.554 -0.001 0.000 2.894 69 T HA 0.313 4.662 4.350 -0.002 0.000 0.309 69 T C 0.905 175.621 174.700 0.028 0.000 1.208 69 T CA -0.725 61.378 62.100 0.005 0.000 1.016 69 T CB 1.724 70.590 68.868 -0.004 0.000 1.192 69 T HN 0.424 nan 8.240 nan 0.000 0.491 70 R N 1.118 121.632 120.500 0.024 0.000 2.133 70 R HA -0.109 4.230 4.340 -0.002 0.000 0.247 70 R C 1.600 177.928 176.300 0.047 0.000 1.151 70 R CA 1.791 57.910 56.100 0.032 0.000 0.971 70 R CB -0.368 29.945 30.300 0.022 0.000 0.866 70 R HN 0.610 nan 8.270 nan 0.000 0.447 71 D N 0.462 120.891 120.400 0.048 0.000 2.219 71 D HA -0.113 4.526 4.640 -0.002 0.000 0.205 71 D C 0.556 176.919 176.300 0.105 0.000 0.970 71 D CA 0.974 55.011 54.000 0.061 0.000 0.851 71 D CB -0.160 40.671 40.800 0.051 0.000 0.943 71 D HN 0.256 nan 8.370 nan 0.000 0.488 72 D N 0.968 121.443 120.400 0.125 0.000 2.392 72 D HA -0.062 4.577 4.640 -0.002 0.000 0.228 72 D C 1.442 177.909 176.300 0.280 0.000 1.003 72 D CA 0.222 54.356 54.000 0.224 0.000 0.917 72 D CB -0.034 40.861 40.800 0.159 0.000 0.890 72 D HN 0.173 nan 8.370 nan 0.000 0.532 73 S N -0.554 115.253 115.700 0.179 0.000 2.602 73 S HA 0.497 4.965 4.470 -0.002 0.000 0.257 73 S C 1.016 175.737 174.600 0.201 0.000 1.250 73 S CA 0.039 58.345 58.200 0.177 0.000 0.986 73 S CB 0.776 64.034 63.200 0.098 0.000 1.040 73 S HN 0.407 nan 8.310 nan 0.000 0.562 74 G N -1.086 107.800 108.800 0.143 0.000 2.710 74 G HA2 0.049 4.007 3.960 -0.002 0.000 0.668 74 G HA3 0.049 4.007 3.960 -0.002 0.000 0.668 74 G C -0.498 174.487 174.900 0.142 0.000 1.320 74 G CA -0.432 44.718 45.100 0.083 0.000 0.860 74 G HN 1.147 nan 8.290 nan 0.000 0.538 75 T N 0.855 115.437 114.554 0.048 0.000 2.837 75 T HA 0.624 4.973 4.350 -0.002 0.000 0.285 75 T C -0.638 174.062 174.700 -0.000 0.000 0.984 75 T CA 0.109 62.267 62.100 0.096 0.000 1.049 75 T CB 1.139 70.034 68.868 0.045 0.000 0.947 75 T HN 0.483 nan 8.240 nan 0.000 0.472 76 Y N 1.517 121.818 120.300 0.003 0.000 2.528 76 Y HA 0.482 5.032 4.550 -0.000 0.000 0.335 76 Y C 0.763 176.658 175.900 -0.009 0.000 1.093 76 Y CA -1.214 56.883 58.100 -0.006 0.000 1.134 76 Y CB 1.471 39.929 38.460 -0.003 0.000 1.253 76 Y HN 0.510 nan 8.280 nan 0.000 0.478 77 N N 0.921 119.687 118.700 0.109 0.000 2.352 77 N HA 0.457 5.196 4.740 -0.002 0.000 0.291 77 N C -1.759 173.784 175.510 0.056 0.000 1.040 77 N CA -0.473 52.613 53.050 0.059 0.000 0.864 77 N CB 2.601 41.099 38.487 0.019 0.000 1.440 77 N HN 0.268 nan 8.380 nan 0.000 0.483 78 V N 0.876 120.812 119.914 0.037 0.000 2.427 78 V HA 0.599 4.718 4.120 -0.002 0.000 0.286 78 V C 0.143 176.226 176.094 -0.018 0.000 1.034 78 V CA -0.430 61.883 62.300 0.021 0.000 0.893 78 V CB 1.291 33.120 31.823 0.011 0.000 0.982 78 V HN 0.608 nan 8.190 nan 0.000 0.452 79 T N 3.628 118.169 114.554 -0.021 0.000 2.965 79 T HA 0.575 4.923 4.350 -0.002 0.000 0.306 79 T C -0.458 174.142 174.700 -0.168 0.000 0.991 79 T CA -0.462 61.561 62.100 -0.128 0.000 1.001 79 T CB 1.486 70.319 68.868 -0.059 0.000 0.984 79 T HN 0.424 nan 8.240 nan 0.000 0.446 80 V N 3.693 123.436 119.914 -0.286 0.000 2.547 80 V HA 0.644 4.762 4.120 -0.002 0.000 0.299 80 V C -1.164 174.713 176.094 -0.363 0.000 1.040 80 V CA -0.904 61.292 62.300 -0.173 0.000 0.913 80 V CB 1.118 32.896 31.823 -0.075 0.000 0.992 80 V HN 0.820 nan 8.190 nan 0.000 0.449 81 Y N 0.995 121.299 120.300 0.006 0.000 2.512 81 Y HA 0.587 5.134 4.550 -0.004 0.000 0.348 81 Y C 0.586 176.489 175.900 0.006 0.000 0.990 81 Y CA -0.760 57.343 58.100 0.005 0.000 1.033 81 Y CB 2.144 40.605 38.460 0.003 0.000 1.259 81 Y HN 0.732 nan 8.280 nan 0.000 0.461 82 S N -0.663 115.129 115.700 0.154 0.000 2.661 82 S HA 0.197 4.666 4.470 -0.002 0.000 0.265 82 S C 0.909 175.559 174.600 0.084 0.000 1.225 82 S CA -0.122 58.132 58.200 0.091 0.000 0.986 82 S CB 1.006 64.241 63.200 0.058 0.000 1.008 82 S HN 0.696 nan 8.310 nan 0.000 0.565 83 T N 1.762 116.350 114.554 0.056 0.000 2.720 83 T HA -0.159 4.189 4.350 -0.002 0.000 0.268 83 T C 1.885 176.608 174.700 0.038 0.000 1.037 83 T CA 1.660 63.785 62.100 0.043 0.000 1.144 83 T CB -0.833 68.055 68.868 0.034 0.000 0.864 83 T HN 0.755 nan 8.240 nan 0.000 0.444 84 N N 0.870 119.593 118.700 0.040 0.000 2.149 84 N HA -0.154 4.585 4.740 -0.002 0.000 0.188 84 N C 1.584 177.118 175.510 0.040 0.000 1.019 84 N CA 1.736 54.806 53.050 0.035 0.000 0.857 84 N CB -0.177 38.330 38.487 0.034 0.000 0.997 84 N HN 0.585 nan 8.380 nan 0.000 0.426 85 G N -0.457 108.382 108.800 0.066 0.000 2.192 85 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.193 85 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.193 85 G C 0.219 175.214 174.900 0.160 0.000 0.999 85 G CA 0.418 45.565 45.100 0.079 0.000 0.659 85 G HN 0.673 nan 8.290 nan 0.000 0.503 86 T N -1.308 113.327 114.554 0.136 0.000 2.918 86 T HA 0.467 4.816 4.350 -0.002 0.000 0.302 86 T C 0.517 175.314 174.700 0.161 0.000 1.045 86 T CA 0.014 62.193 62.100 0.132 0.000 1.114 86 T CB 1.640 70.545 68.868 0.063 0.000 0.965 86 T HN 0.452 nan 8.240 nan 0.000 0.540 87 R N 2.976 123.534 120.500 0.097 0.000 2.609 87 R HA 0.107 4.446 4.340 -0.002 0.000 0.271 87 R C 0.964 177.165 176.300 -0.164 0.000 1.403 87 R CA -0.573 55.420 56.100 -0.179 0.000 1.138 87 R CB -0.322 29.889 30.300 -0.148 0.000 1.142 87 R HN 0.645 nan 8.270 nan 0.000 0.559 88 I N 2.937 123.413 120.570 -0.157 0.000 2.179 88 I HA -0.183 3.985 4.170 -0.002 0.000 0.242 88 I C 1.127 177.176 176.117 -0.113 0.000 1.088 88 I CA 1.347 62.590 61.300 -0.096 0.000 1.357 88 I CB -0.560 37.405 38.000 -0.058 0.000 1.051 88 I HN 0.532 nan 8.210 nan 0.000 0.409 89 L N -0.085 121.036 121.223 -0.170 0.000 2.371 89 L HA 0.439 4.777 4.340 -0.002 0.000 0.262 89 L C -1.611 175.156 176.870 -0.172 0.000 1.006 89 L CA -0.515 54.245 54.840 -0.133 0.000 0.818 89 L CB 2.502 44.506 42.059 -0.092 0.000 1.354 89 L HN 0.007 nan 8.230 nan 0.000 0.415 90 D N 2.918 123.253 120.400 -0.110 0.000 2.411 90 D HA 0.314 4.952 4.640 -0.002 0.000 0.239 90 D C -1.427 174.844 176.300 -0.048 0.000 1.307 90 D CA -0.398 53.547 54.000 -0.092 0.000 0.930 90 D CB 0.804 41.551 40.800 -0.089 0.000 1.395 90 D HN 0.220 nan 8.370 nan 0.000 0.536 91 K N 0.867 121.247 120.400 -0.033 0.000 2.238 91 K HA 0.938 5.257 4.320 -0.002 0.000 0.239 91 K C -0.682 175.922 176.600 0.006 0.000 0.987 91 K CA -1.046 55.234 56.287 -0.012 0.000 0.857 91 K CB 1.973 34.467 32.500 -0.010 0.000 1.154 91 K HN 0.328 nan 8.250 nan 0.000 0.439 92 A N 1.775 124.604 122.820 0.015 0.000 2.365 92 A HA 0.785 5.104 4.320 -0.002 0.000 0.318 92 A C -1.074 176.537 177.584 0.045 0.000 1.091 92 A CA -0.731 51.327 52.037 0.035 0.000 0.763 92 A CB 0.857 19.872 19.000 0.026 0.000 1.248 92 A HN 0.536 nan 8.150 nan 0.000 0.442 93 L N 1.243 122.513 121.223 0.079 0.000 2.408 93 L HA 0.406 4.744 4.340 -0.002 0.000 0.268 93 L C -1.304 175.632 176.870 0.110 0.000 0.986 93 L CA -0.637 54.246 54.840 0.072 0.000 0.820 93 L CB 2.437 44.525 42.059 0.049 0.000 1.303 93 L HN 0.751 nan 8.230 nan 0.000 0.411 94 D N 2.783 123.227 120.400 0.074 0.000 2.485 94 D HA 0.308 4.946 4.640 -0.002 0.000 0.221 94 D C -0.528 175.815 176.300 0.071 0.000 1.112 94 D CA -0.357 53.695 54.000 0.086 0.000 0.911 94 D CB 1.052 41.884 40.800 0.055 0.000 1.019 94 D HN 0.115 nan 8.370 nan 0.000 0.516 95 L N 3.786 125.075 121.223 0.109 0.000 2.369 95 L HA 0.312 4.651 4.340 -0.002 0.000 0.279 95 L C -0.419 176.491 176.870 0.067 0.000 1.108 95 L CA 0.282 55.151 54.840 0.047 0.000 0.852 95 L CB -0.068 41.986 42.059 -0.008 0.000 1.169 95 L HN 0.274 nan 8.230 nan 0.000 0.452 96 R N 4.876 125.395 120.500 0.033 0.000 2.670 96 R HA 0.585 4.923 4.340 -0.002 0.000 0.289 96 R C -1.076 175.236 176.300 0.019 0.000 0.965 96 R CA -1.066 55.053 56.100 0.032 0.000 0.899 96 R CB 1.639 31.954 30.300 0.025 0.000 1.173 96 R HN 0.391 nan 8.270 nan 0.000 0.456 97 I N 2.983 123.566 120.570 0.022 0.000 2.342 97 I HA 0.167 4.336 4.170 -0.002 0.000 0.291 97 I C 0.117 176.240 176.117 0.009 0.000 1.010 97 I CA -0.225 61.083 61.300 0.013 0.000 1.308 97 I CB 0.937 38.947 38.000 0.016 0.000 1.400 97 I HN 0.357 nan 8.210 nan 0.000 0.488 98 L N 6.562 127.787 121.223 0.003 0.000 2.417 98 L HA 0.433 4.771 4.340 -0.002 0.000 0.268 98 L C 0.275 177.146 176.870 0.002 0.000 1.158 98 L CA 0.247 55.088 54.840 0.002 0.000 0.819 98 L CB 0.548 42.606 42.059 -0.002 0.000 1.112 98 L HN 0.664 nan 8.230 nan 0.000 0.458 99 E N 0.000 120.201 120.200 0.002 0.000 2.725 99 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 99 E CA 0.000 56.401 56.400 0.001 0.000 0.976 99 E CB 0.000 29.701 29.700 0.002 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440