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 1a2a_1_E DATA FIRST_RESID 1 DATA SEQUENCE NLLQFNKMIK XEETGKNAIP FYAFYGcYcG GGGNGKPKDG TDRccFVHDc DATA SEQUENCE cYGRLVXXNX cXXXXXNTKS DIYSYSLKEG YITcGKXGTN cEEQIcEcDR DATA SEQUENCE VAAEcFRRNL DTYNNGYMFY RDXSKcTETS EEc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.554 175.510 0.073 0.000 1.280 1 N CA 0.000 53.006 53.050 -0.074 0.000 0.885 1 N CB 0.000 38.399 38.487 -0.147 0.000 1.341 2 L N 2.283 123.587 121.223 0.135 0.000 2.265 2 L HA -0.069 4.271 4.340 0.000 0.000 0.215 2 L C 2.114 179.077 176.870 0.155 0.000 1.117 2 L CA 1.010 55.987 54.840 0.228 0.000 0.782 2 L CB -0.086 42.092 42.059 0.197 0.000 0.914 2 L HN 0.560 nan 8.230 nan 0.000 0.441 3 L N -0.821 120.450 121.223 0.079 0.000 2.156 3 L HA -0.161 4.179 4.340 0.000 0.000 0.208 3 L C 2.679 179.586 176.870 0.062 0.000 1.095 3 L CA 1.016 55.887 54.840 0.052 0.000 0.770 3 L CB -0.418 41.659 42.059 0.031 0.000 0.914 3 L HN 0.421 nan 8.230 nan 0.000 0.439 4 Q N -0.576 119.256 119.800 0.054 0.000 2.020 4 Q HA -0.201 4.139 4.340 0.000 0.000 0.198 4 Q C 2.220 178.285 176.000 0.109 0.000 0.974 4 Q CA 1.292 57.133 55.803 0.062 0.000 0.829 4 Q CB -0.432 28.230 28.738 -0.127 0.000 0.894 4 Q HN 0.324 nan 8.270 nan 0.000 0.433 5 F N 2.725 122.696 119.950 0.035 0.000 2.126 5 F HA -0.181 4.346 4.527 0.000 0.000 0.299 5 F C 1.443 177.235 175.800 -0.013 0.000 1.096 5 F CA 1.488 59.500 58.000 0.020 0.000 1.255 5 F CB -0.592 38.469 39.000 0.101 0.000 0.997 5 F HN 0.043 nan 8.300 nan 0.000 0.479 6 N N -0.101 118.535 118.700 -0.107 0.000 2.223 6 N HA -0.179 4.561 4.740 0.000 0.000 0.185 6 N C 1.904 177.346 175.510 -0.113 0.000 1.016 6 N CA 0.980 53.901 53.050 -0.215 0.000 0.863 6 N CB -0.134 38.302 38.487 -0.085 0.000 0.983 6 N HN 0.286 nan 8.380 nan 0.000 0.429 7 K N 0.736 121.130 120.400 -0.010 0.000 2.001 7 K HA -0.048 4.272 4.320 0.000 0.000 0.208 7 K C 2.002 178.623 176.600 0.035 0.000 1.048 7 K CA 1.114 57.432 56.287 0.051 0.000 0.932 7 K CB 0.010 32.606 32.500 0.160 0.000 0.715 7 K HN 0.165 nan 8.250 nan 0.000 0.437 8 M N 0.561 120.170 119.600 0.015 0.000 2.080 8 M HA -0.212 4.268 4.480 0.000 0.000 0.260 8 M C 2.160 178.441 176.300 -0.032 0.000 1.068 8 M CA 1.644 56.952 55.300 0.013 0.000 1.109 8 M CB -0.528 32.085 32.600 0.021 0.000 1.342 8 M HN 0.144 nan 8.290 nan 0.000 0.405 9 I N -0.220 120.262 120.570 -0.148 0.000 2.194 9 I HA -0.248 3.922 4.170 0.000 0.000 0.246 9 I C 1.708 177.748 176.117 -0.128 0.000 1.093 9 I CA 0.874 62.035 61.300 -0.233 0.000 1.355 9 I CB -0.582 37.118 38.000 -0.500 0.000 1.046 9 I HN 0.200 nan 8.210 nan 0.000 0.413 13 E N -0.084 120.115 120.200 -0.001 0.000 2.201 13 E HA 0.060 4.410 4.350 0.000 0.000 0.193 13 E C 1.783 178.375 176.600 -0.012 0.000 0.957 13 E CA 1.766 58.164 56.400 -0.004 0.000 0.858 13 E CB 0.272 29.969 29.700 -0.005 0.000 0.816 13 E HN 0.306 nan 8.360 nan 0.000 0.475 14 T N -3.143 111.394 114.554 -0.029 0.000 3.014 14 T HA 0.274 4.624 4.350 0.000 0.000 0.250 14 T C 1.560 176.211 174.700 -0.083 0.000 1.060 14 T CA 0.788 62.863 62.100 -0.041 0.000 1.040 14 T CB 0.495 69.352 68.868 -0.019 0.000 0.971 14 T HN 0.203 nan 8.240 nan 0.000 0.497 15 G N 1.074 109.833 108.800 -0.069 0.000 2.155 15 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 15 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 15 G C -0.006 174.811 174.900 -0.139 0.000 0.983 15 G CA 0.709 45.761 45.100 -0.082 0.000 0.676 15 G HN 0.755 nan 8.290 nan 0.000 0.528 16 K N -0.501 119.803 120.400 -0.159 0.000 2.303 16 K HA 0.659 4.979 4.320 0.000 0.000 0.233 16 K C -0.290 176.288 176.600 -0.036 0.000 1.046 16 K CA -0.809 55.311 56.287 -0.277 0.000 0.895 16 K CB 0.624 32.822 32.500 -0.504 0.000 1.220 16 K HN 0.163 nan 8.250 nan 0.000 0.470 17 N N 0.210 118.987 118.700 0.129 0.000 2.342 17 N HA 0.315 5.055 4.740 0.000 0.000 0.293 17 N C -0.010 175.644 175.510 0.239 0.000 1.026 17 N CA -0.305 52.858 53.050 0.188 0.000 0.857 17 N CB 1.805 40.406 38.487 0.189 0.000 1.256 17 N HN 0.630 nan 8.380 nan 0.000 0.484 18 A N 2.191 125.077 122.820 0.109 0.000 1.894 18 A HA -0.163 4.157 4.320 0.000 0.000 0.220 18 A C 0.591 178.183 177.584 0.013 0.000 1.237 18 A CA 1.294 53.363 52.037 0.054 0.000 0.660 18 A CB -0.784 18.158 19.000 -0.097 0.000 0.835 18 A HN 0.693 nan 8.150 nan 0.000 0.461 19 I N 0.551 121.110 120.570 -0.018 0.000 2.321 19 I HA 0.219 4.389 4.170 0.000 0.000 0.291 19 I C -1.272 174.823 176.117 -0.036 0.000 0.998 19 I CA -1.778 59.479 61.300 -0.071 0.000 1.227 19 I CB 2.057 40.027 38.000 -0.050 0.000 1.368 19 I HN 0.187 nan 8.210 nan 0.000 0.466 20 P HA -0.009 nan 4.420 nan 0.000 0.217 20 P C 1.653 178.751 177.300 -0.335 0.000 1.153 20 P CA 0.891 63.894 63.100 -0.162 0.000 0.843 20 P CB 0.111 31.832 31.700 0.035 0.000 0.794 21 F N -0.753 119.070 119.950 -0.211 0.000 2.161 21 F HA -0.228 4.299 4.527 0.000 0.000 0.296 21 F C 1.567 176.895 175.800 -0.787 0.000 1.037 21 F CA 1.736 59.464 58.000 -0.454 0.000 1.309 21 F CB -1.437 37.173 39.000 -0.650 0.000 1.065 21 F HN 0.031 nan 8.300 nan 0.000 0.506 22 Y N -3.507 116.766 120.300 -0.045 0.000 2.515 22 Y HA 0.502 5.052 4.550 0.000 0.000 0.267 22 Y C 1.769 177.527 175.900 -0.236 0.000 1.058 22 Y CA -0.188 57.792 58.100 -0.199 0.000 1.231 22 Y CB -0.854 37.326 38.460 -0.467 0.000 1.350 22 Y HN -0.099 nan 8.280 nan 0.000 0.554 23 A N 1.105 123.750 122.820 -0.291 0.000 1.915 23 A HA -0.154 4.166 4.320 0.000 0.000 0.220 23 A C 0.081 177.241 177.584 -0.707 0.000 1.198 23 A CA 1.817 53.450 52.037 -0.672 0.000 0.647 23 A CB -0.981 17.288 19.000 -1.218 0.000 0.825 23 A HN 0.298 nan 8.150 nan 0.000 0.456 24 F N -3.889 116.095 119.950 0.057 0.000 2.653 24 F HA 0.653 5.181 4.527 0.000 0.000 0.327 24 F C -0.810 175.011 175.800 0.035 0.000 1.195 24 F CA -1.243 56.805 58.000 0.080 0.000 0.993 24 F CB 0.611 39.678 39.000 0.111 0.000 1.259 24 F HN 0.103 nan 8.300 nan 0.000 0.478 25 Y N 1.240 121.611 120.300 0.117 0.000 2.544 25 Y HA 0.615 5.165 4.550 0.000 0.000 0.342 25 Y C 0.654 176.546 175.900 -0.013 0.000 1.062 25 Y CA -0.168 57.935 58.100 0.004 0.000 1.023 25 Y CB 2.076 40.498 38.460 -0.064 0.000 1.308 25 Y HN 1.008 nan 8.280 nan 0.000 0.457 26 G N 1.859 110.454 108.800 -0.342 0.000 2.661 26 G HA2 -0.357 3.603 3.960 0.000 0.000 0.327 26 G HA3 -0.357 3.603 3.960 0.000 0.000 0.327 26 G C 0.545 175.336 174.900 -0.182 0.000 1.320 26 G CA 0.763 45.580 45.100 -0.472 0.000 0.997 26 G HN 1.104 nan 8.290 nan 0.000 0.543 27 c N -1.519 117.013 118.600 -0.115 0.000 3.336 27 c HA 0.586 5.156 4.570 0.000 0.000 0.291 27 c C 1.336 175.244 174.090 -0.303 0.000 1.363 27 c CA 0.308 56.544 56.329 -0.154 0.000 1.737 27 c CB -0.855 41.503 42.510 -0.255 0.000 2.274 27 c HN 0.511 nan 8.230 nan 0.000 0.663 28 Y N -0.933 119.448 120.300 0.136 0.000 2.441 28 Y HA 0.258 4.808 4.550 0.000 0.000 0.266 28 Y C 1.601 177.633 175.900 0.220 0.000 1.093 28 Y CA -0.397 57.817 58.100 0.190 0.000 1.246 28 Y CB -0.197 38.405 38.460 0.236 0.000 1.262 28 Y HN 0.139 nan 8.280 nan 0.000 0.518 29 c N 1.656 120.476 118.600 0.367 0.000 2.676 29 c HA 0.509 5.079 4.570 0.000 0.000 0.416 29 c C 1.359 175.604 174.090 0.259 0.000 1.299 29 c CA 0.489 57.012 56.329 0.324 0.000 2.048 29 c CB -0.612 42.083 42.510 0.309 0.000 2.713 29 c HN 0.845 nan 8.230 nan 0.000 0.624 30 G N 1.900 110.833 108.800 0.221 0.000 2.750 30 G HA2 0.202 4.162 3.960 0.000 0.000 0.228 30 G HA3 0.202 4.162 3.960 0.000 0.000 0.228 30 G C 0.298 175.326 174.900 0.213 0.000 1.367 30 G CA -0.227 44.981 45.100 0.179 0.000 0.871 30 G HN 1.909 nan 8.290 nan 0.000 0.560 31 G N 0.684 109.604 108.800 0.200 0.000 2.641 31 G HA2 0.418 4.378 3.960 0.000 0.000 0.293 31 G HA3 0.418 4.378 3.960 0.000 0.000 0.293 31 G C 2.018 177.017 174.900 0.166 0.000 0.541 31 G CA 1.625 46.833 45.100 0.179 0.000 1.196 31 G HN 2.588 nan 8.290 nan 0.000 0.237 32 G N 2.408 111.314 108.800 0.177 0.000 2.700 32 G HA2 0.252 4.212 3.960 0.000 0.000 0.350 32 G HA3 0.252 4.212 3.960 0.000 0.000 0.350 32 G C 1.246 176.244 174.900 0.164 0.000 1.250 32 G CA 1.424 46.632 45.100 0.179 0.000 0.978 32 G HN 2.852 nan 8.290 nan 0.000 0.551 33 G N -1.928 106.911 108.800 0.065 0.000 2.408 33 G HA2 0.407 4.367 3.960 0.000 0.000 0.682 33 G HA3 0.407 4.367 3.960 0.000 0.000 0.682 33 G C -0.848 173.889 174.900 -0.272 0.000 1.303 33 G CA 0.566 45.577 45.100 -0.148 0.000 0.966 33 G HN 1.637 nan 8.290 nan 0.000 0.560 34 N N -1.652 116.699 118.700 -0.582 0.000 3.355 34 N HA 0.597 5.337 4.740 0.000 0.000 0.238 34 N C 0.250 175.585 175.510 -0.291 0.000 1.466 34 N CA 0.578 53.432 53.050 -0.326 0.000 0.882 34 N CB 1.610 40.081 38.487 -0.027 0.000 1.406 34 N HN 2.410 nan 8.380 nan 0.000 0.500 35 G N 1.134 109.936 108.800 0.002 0.000 2.516 35 G HA2 -0.134 3.826 3.960 0.000 0.000 0.220 35 G HA3 -0.134 3.826 3.960 0.000 0.000 0.220 35 G C -1.323 173.630 174.900 0.088 0.000 1.165 35 G CA -0.048 45.061 45.100 0.015 0.000 1.013 35 G HN 0.706 nan 8.290 nan 0.000 0.590 36 K N 1.260 121.684 120.400 0.040 0.000 2.345 36 K HA 0.648 4.968 4.320 0.000 0.000 0.255 36 K C -2.701 173.899 176.600 -0.001 0.000 0.934 36 K CA -1.794 54.483 56.287 -0.017 0.000 0.801 36 K CB 2.082 34.545 32.500 -0.062 0.000 1.137 36 K HN 0.313 nan 8.250 nan 0.000 0.424 37 P HA -0.094 nan 4.420 nan 0.000 0.263 37 P C -0.422 176.810 177.300 -0.114 0.000 1.162 37 P CA 0.176 63.256 63.100 -0.033 0.000 0.758 37 P CB 0.566 32.169 31.700 -0.160 0.000 0.773 38 K N 2.022 122.295 120.400 -0.212 0.000 2.167 38 K HA -0.021 4.299 4.320 0.000 0.000 0.203 38 K C 0.546 176.965 176.600 -0.301 0.000 1.052 38 K CA 1.316 57.324 56.287 -0.464 0.000 0.956 38 K CB 0.062 31.897 32.500 -1.108 0.000 0.735 38 K HN 0.711 nan 8.250 nan 0.000 0.451 39 D N -5.029 115.291 120.400 -0.133 0.000 2.879 39 D HA 0.091 4.731 4.640 0.000 0.000 0.346 39 D C 1.094 177.423 176.300 0.048 0.000 1.390 39 D CA -0.059 53.942 54.000 0.002 0.000 0.838 39 D CB -0.277 40.585 40.800 0.103 0.000 1.416 39 D HN -0.070 nan 8.370 nan 0.000 0.493 40 G N -0.189 108.654 108.800 0.073 0.000 2.553 40 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 40 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 40 G C 1.237 176.186 174.900 0.082 0.000 1.195 40 G CA 2.545 47.685 45.100 0.067 0.000 0.779 40 G HN 0.571 nan 8.290 nan 0.000 0.577 41 T N 0.462 115.078 114.554 0.102 0.000 2.684 41 T HA -0.151 4.199 4.350 0.000 0.000 0.267 41 T C 2.060 176.862 174.700 0.170 0.000 1.036 41 T CA 1.641 63.820 62.100 0.131 0.000 1.148 41 T CB -0.377 68.385 68.868 -0.178 0.000 0.863 41 T HN 0.285 nan 8.240 nan 0.000 0.436 42 D N 0.592 121.076 120.400 0.140 0.000 2.144 42 D HA -0.084 4.556 4.640 0.000 0.000 0.199 42 D C 2.300 178.719 176.300 0.199 0.000 0.984 42 D CA 0.939 55.072 54.000 0.223 0.000 0.834 42 D CB -0.206 40.682 40.800 0.146 0.000 0.955 42 D HN 0.233 nan 8.370 nan 0.000 0.465 43 R N -0.550 120.018 120.500 0.113 0.000 2.096 43 R HA -0.104 4.236 4.340 0.000 0.000 0.235 43 R C 2.459 178.811 176.300 0.086 0.000 1.127 43 R CA 1.553 57.710 56.100 0.095 0.000 0.968 43 R CB -0.367 29.960 30.300 0.045 0.000 0.861 43 R HN 0.253 nan 8.270 nan 0.000 0.440 44 c N -0.922 117.690 118.600 0.019 0.000 2.432 44 c HA -0.128 4.442 4.570 0.000 0.000 0.277 44 c C 2.823 176.860 174.090 -0.088 0.000 1.249 44 c CA 0.446 56.667 56.329 -0.180 0.000 1.725 44 c CB -1.065 41.109 42.510 -0.559 0.000 2.028 44 c HN 0.660 nan 8.230 nan 0.000 0.477 45 c N 0.346 119.052 118.600 0.177 0.000 2.429 45 c HA -0.128 4.442 4.570 0.000 0.000 0.277 45 c C 2.448 176.649 174.090 0.185 0.000 1.262 45 c CA 1.036 57.544 56.329 0.297 0.000 1.733 45 c CB -1.695 41.076 42.510 0.436 0.000 2.010 45 c HN 0.661 nan 8.230 nan 0.000 0.483 46 F N 2.357 122.274 119.950 -0.054 0.000 2.043 46 F HA -0.199 4.328 4.527 0.000 0.000 0.297 46 F C 2.235 177.876 175.800 -0.264 0.000 1.121 46 F CA 2.126 59.885 58.000 -0.401 0.000 1.199 46 F CB -0.954 37.662 39.000 -0.640 0.000 0.968 46 F HN 0.089 nan 8.300 nan 0.000 0.478 47 V N 0.764 120.405 119.914 -0.455 0.000 2.332 47 V HA -0.364 3.756 4.120 0.000 0.000 0.248 47 V C 2.645 178.492 176.094 -0.412 0.000 1.055 47 V CA 2.390 64.375 62.300 -0.525 0.000 1.038 47 V CB -1.281 30.371 31.823 -0.285 0.000 0.651 47 V HN 0.576 nan 8.190 nan 0.000 0.450 48 H N 0.172 119.003 119.070 -0.400 0.000 2.353 48 H HA -0.189 4.367 4.556 0.000 0.000 0.300 48 H C 2.178 177.203 175.328 -0.505 0.000 1.090 48 H CA 1.960 57.721 56.048 -0.478 0.000 1.327 48 H CB 0.075 29.576 29.762 -0.434 0.000 1.383 48 H HN 0.421 nan 8.280 nan 0.000 0.508 49 D N 0.129 120.323 120.400 -0.344 0.000 2.123 49 D HA -0.144 4.496 4.640 0.000 0.000 0.196 49 D C 2.512 178.634 176.300 -0.297 0.000 0.992 49 D CA 1.069 54.917 54.000 -0.254 0.000 0.833 49 D CB -0.744 40.066 40.800 0.017 0.000 0.954 49 D HN 0.371 nan 8.370 nan 0.000 0.455 50 c N 0.284 118.623 118.600 -0.435 0.000 2.425 50 c HA -0.138 4.433 4.570 0.000 0.000 0.277 50 c C 3.031 176.949 174.090 -0.287 0.000 1.280 50 c CA 0.034 56.121 56.329 -0.403 0.000 1.744 50 c CB -0.970 41.167 42.510 -0.622 0.000 1.989 50 c HN 0.484 nan 8.230 nan 0.000 0.491 51 c N -0.134 118.261 118.600 -0.342 0.000 2.413 51 c HA -0.149 4.421 4.570 0.000 0.000 0.278 51 c C 2.631 176.658 174.090 -0.105 0.000 1.224 51 c CA 1.135 57.312 56.329 -0.253 0.000 1.732 51 c CB -1.498 40.815 42.510 -0.329 0.000 2.050 51 c HN 0.643 nan 8.230 nan 0.000 0.463 52 Y N 1.416 121.522 120.300 -0.323 0.000 2.114 52 Y HA -0.084 4.466 4.550 0.000 0.000 0.282 52 Y C 2.728 178.537 175.900 -0.152 0.000 1.165 52 Y CA 1.463 59.419 58.100 -0.241 0.000 1.148 52 Y CB -1.689 36.617 38.460 -0.255 0.000 0.972 52 Y HN 0.457 nan 8.280 nan 0.000 0.504 53 G N -0.226 108.593 108.800 0.032 0.000 2.513 53 G HA2 -0.348 3.612 3.960 0.000 0.000 0.219 53 G HA3 -0.348 3.612 3.960 0.000 0.000 0.219 53 G C 1.872 176.760 174.900 -0.019 0.000 1.160 53 G CA 1.285 46.384 45.100 -0.002 0.000 0.767 53 G HN 0.340 nan 8.290 nan 0.000 0.571 54 R N -0.300 120.176 120.500 -0.040 0.000 2.200 54 R HA 0.028 4.368 4.340 0.000 0.000 0.234 54 R C 0.730 177.011 176.300 -0.033 0.000 1.127 54 R CA 0.491 56.566 56.100 -0.041 0.000 0.989 54 R CB -0.269 29.997 30.300 -0.057 0.000 0.869 54 R HN 0.356 nan 8.270 nan 0.000 0.459 55 L N 1.706 122.911 121.223 -0.029 0.000 2.657 55 L HA 0.229 4.569 4.340 0.000 0.000 0.239 55 L C 0.132 176.977 176.870 -0.042 0.000 1.215 55 L CA -0.823 53.992 54.840 -0.041 0.000 1.161 55 L CB 0.238 42.261 42.059 -0.059 0.000 1.436 55 L HN -0.137 nan 8.230 nan 0.000 0.414 68 T N -0.267 114.128 114.554 -0.265 0.000 2.760 68 T HA -0.255 4.095 4.350 0.000 0.000 0.269 68 T C 1.356 175.840 174.700 -0.360 0.000 1.047 68 T CA 1.583 63.364 62.100 -0.532 0.000 1.139 68 T CB -0.042 68.138 68.868 -1.146 0.000 0.855 68 T HN 0.404 nan 8.240 nan 0.000 0.471 69 K N 1.002 121.304 120.400 -0.163 0.000 2.314 69 K HA 0.369 4.690 4.320 0.000 0.000 0.198 69 K C 2.316 178.915 176.600 -0.002 0.000 1.045 69 K CA 0.568 56.845 56.287 -0.016 0.000 0.988 69 K CB -0.061 32.465 32.500 0.044 0.000 0.783 69 K HN 0.316 nan 8.250 nan 0.000 0.484 70 S N 0.392 116.074 115.700 -0.030 0.000 2.438 70 S HA -0.000 4.470 4.470 0.000 0.000 0.220 70 S C 0.150 174.727 174.600 -0.039 0.000 1.045 70 S CA -0.203 57.983 58.200 -0.023 0.000 0.940 70 S CB -0.220 62.970 63.200 -0.017 0.000 0.863 70 S HN 0.328 nan 8.310 nan 0.000 0.539 71 D N 2.427 122.803 120.400 -0.039 0.000 2.658 71 D HA -0.065 4.575 4.640 0.000 0.000 0.230 71 D C -0.333 175.931 176.300 -0.061 0.000 1.118 71 D CA 0.609 54.591 54.000 -0.029 0.000 0.848 71 D CB 0.117 40.911 40.800 -0.010 0.000 1.160 71 D HN 0.169 nan 8.370 nan 0.000 0.497 72 I N 4.342 124.866 120.570 -0.078 0.000 2.440 72 I HA 0.196 4.366 4.170 0.000 0.000 0.294 72 I C 0.069 176.129 176.117 -0.094 0.000 0.995 72 I CA -0.835 60.358 61.300 -0.178 0.000 1.306 72 I CB 0.756 38.690 38.000 -0.109 0.000 1.407 72 I HN 0.296 nan 8.210 nan 0.000 0.501 73 Y N 2.072 122.420 120.300 0.080 0.000 2.634 73 Y HA 0.673 5.223 4.550 0.000 0.000 0.340 73 Y C -0.277 175.712 175.900 0.149 0.000 1.058 73 Y CA -2.014 56.138 58.100 0.087 0.000 1.081 73 Y CB 0.421 38.920 38.460 0.066 0.000 1.295 73 Y HN 0.502 nan 8.280 nan 0.000 0.487 74 S N 1.534 117.479 115.700 0.407 0.000 2.457 74 S HA 0.676 5.146 4.470 0.000 0.000 0.289 74 S C -1.203 173.643 174.600 0.410 0.000 1.163 74 S CA -0.554 57.827 58.200 0.301 0.000 1.078 74 S CB 0.153 63.443 63.200 0.151 0.000 0.987 74 S HN 0.930 nan 8.310 nan 0.000 0.482 75 Y N -0.578 119.843 120.300 0.200 0.000 2.638 75 Y HA 0.842 5.392 4.550 0.000 0.000 0.335 75 Y C -0.682 175.281 175.900 0.105 0.000 1.155 75 Y CA -0.977 57.211 58.100 0.147 0.000 1.046 75 Y CB 0.821 39.404 38.460 0.206 0.000 1.303 75 Y HN 0.568 nan 8.280 nan 0.000 0.460 76 S N 0.722 116.464 115.700 0.070 0.000 2.841 76 S HA 0.785 5.255 4.470 0.000 0.000 0.318 76 S C -1.706 172.952 174.600 0.097 0.000 1.127 76 S CA -0.861 57.302 58.200 -0.061 0.000 0.883 76 S CB 1.630 64.838 63.200 0.013 0.000 1.271 76 S HN 0.707 nan 8.310 nan 0.000 0.567 77 L N 1.707 122.971 121.223 0.068 0.000 2.367 77 L HA 0.361 4.701 4.340 0.000 0.000 0.263 77 L C -0.928 175.998 176.870 0.093 0.000 1.473 77 L CA 0.006 54.917 54.840 0.120 0.000 0.807 77 L CB 0.756 42.898 42.059 0.139 0.000 0.968 77 L HN 0.435 nan 8.230 nan 0.000 0.520 78 K N 1.081 121.549 120.400 0.113 0.000 2.143 78 K HA 0.355 4.675 4.320 0.000 0.000 0.272 78 K C 0.354 177.016 176.600 0.104 0.000 1.001 78 K CA -0.231 56.107 56.287 0.086 0.000 0.915 78 K CB 0.958 33.498 32.500 0.068 0.000 1.047 78 K HN 0.276 nan 8.250 nan 0.000 0.458 79 E N 2.446 122.687 120.200 0.069 0.000 2.122 79 E HA -0.263 4.087 4.350 0.000 0.000 0.198 79 E C 0.607 177.266 176.600 0.098 0.000 1.352 79 E CA 1.329 57.769 56.400 0.066 0.000 0.705 79 E CB -1.549 28.178 29.700 0.046 0.000 1.084 79 E HN 1.010 nan 8.360 nan 0.000 0.337 80 G N -0.694 108.164 108.800 0.096 0.000 2.196 80 G HA2 -0.395 3.565 3.960 0.000 0.000 0.268 80 G HA3 -0.395 3.565 3.960 0.000 0.000 0.268 80 G C -0.165 174.813 174.900 0.131 0.000 0.975 80 G CA 0.546 45.703 45.100 0.095 0.000 0.648 80 G HN 0.526 nan 8.290 nan 0.000 0.538 81 Y N 1.082 121.401 120.300 0.031 0.000 2.353 81 Y HA 0.637 5.187 4.550 0.000 0.000 0.340 81 Y C 0.621 176.552 175.900 0.052 0.000 0.972 81 Y CA -1.479 56.639 58.100 0.029 0.000 1.157 81 Y CB 0.546 39.017 38.460 0.017 0.000 1.157 81 Y HN 0.167 nan 8.280 nan 0.000 0.495 82 I N 6.804 127.226 120.570 -0.247 0.000 2.436 82 I HA 0.103 4.273 4.170 0.000 0.000 0.289 82 I C 0.097 176.150 176.117 -0.107 0.000 1.083 82 I CA 0.245 61.487 61.300 -0.096 0.000 1.372 82 I CB 0.438 38.370 38.000 -0.113 0.000 1.408 82 I HN 0.596 nan 8.210 nan 0.000 0.516 83 T N 5.268 119.892 114.554 0.118 0.000 2.867 83 T HA 0.308 4.658 4.350 0.000 0.000 0.282 83 T C -0.401 174.374 174.700 0.127 0.000 1.000 83 T CA -0.368 61.816 62.100 0.139 0.000 1.042 83 T CB 1.059 70.028 68.868 0.169 0.000 0.973 83 T HN 0.528 nan 8.240 nan 0.000 0.465 84 c N 3.384 122.024 118.600 0.068 0.000 2.281 84 c HA 0.703 5.273 4.570 0.000 0.000 0.323 84 c C 1.545 175.673 174.090 0.063 0.000 1.270 84 c CA -0.811 55.546 56.329 0.046 0.000 1.559 84 c CB -0.249 42.224 42.510 -0.062 0.000 2.239 84 c HN 1.121 nan 8.230 nan 0.000 0.488 85 G N 2.976 111.835 108.800 0.099 0.000 2.479 85 G HA2 0.328 4.288 3.960 0.000 0.000 0.275 85 G HA3 0.328 4.288 3.960 0.000 0.000 0.275 85 G C -0.048 174.887 174.900 0.058 0.000 1.421 85 G CA -0.233 44.913 45.100 0.077 0.000 1.059 85 G HN 0.831 nan 8.290 nan 0.000 0.535 89 T N -0.645 113.928 114.554 0.032 0.000 2.912 89 T HA 0.413 4.763 4.350 0.000 0.000 0.288 89 T C 1.137 175.841 174.700 0.008 0.000 1.030 89 T CA 0.048 62.158 62.100 0.017 0.000 1.020 89 T CB 2.128 71.005 68.868 0.015 0.000 1.056 89 T HN 0.606 nan 8.240 nan 0.000 0.480 90 N N 0.036 118.734 118.700 -0.002 0.000 2.049 90 N HA -0.237 4.503 4.740 0.000 0.000 0.198 90 N C 1.559 177.059 175.510 -0.017 0.000 1.030 90 N CA 2.093 55.136 53.050 -0.012 0.000 0.870 90 N CB -0.348 38.130 38.487 -0.015 0.000 1.045 90 N HN 0.700 nan 8.380 nan 0.000 0.434 91 c N 0.638 119.230 118.600 -0.014 0.000 2.432 91 c HA -0.054 4.516 4.570 0.000 0.000 0.277 91 c C 2.647 176.736 174.090 -0.002 0.000 1.249 91 c CA 0.603 56.919 56.329 -0.021 0.000 1.725 91 c CB -1.218 41.279 42.510 -0.023 0.000 2.028 91 c HN 0.570 nan 8.230 nan 0.000 0.477 92 E N 0.373 120.592 120.200 0.033 0.000 2.072 92 E HA -0.185 4.165 4.350 0.000 0.000 0.191 92 E C 2.076 178.704 176.600 0.046 0.000 0.985 92 E CA 1.208 57.670 56.400 0.102 0.000 0.801 92 E CB -0.063 29.713 29.700 0.128 0.000 0.750 92 E HN 0.627 nan 8.360 nan 0.000 0.452 93 E N 0.093 120.293 120.200 0.001 0.000 2.028 93 E HA -0.209 4.141 4.350 0.000 0.000 0.191 93 E C 2.192 178.732 176.600 -0.100 0.000 0.988 93 E CA 0.912 57.282 56.400 -0.050 0.000 0.799 93 E CB 0.064 29.748 29.700 -0.026 0.000 0.755 93 E HN 0.072 nan 8.360 nan 0.000 0.447 94 Q N 0.575 120.334 119.800 -0.069 0.000 1.998 94 Q HA -0.208 4.132 4.340 0.000 0.000 0.209 94 Q C 2.340 178.282 176.000 -0.098 0.000 1.002 94 Q CA 1.541 57.298 55.803 -0.077 0.000 0.858 94 Q CB -0.666 28.038 28.738 -0.055 0.000 0.932 94 Q HN 0.389 nan 8.270 nan 0.000 0.416 95 I N -0.116 120.406 120.570 -0.080 0.000 2.185 95 I HA -0.370 3.800 4.170 0.000 0.000 0.246 95 I C 2.750 178.740 176.117 -0.212 0.000 1.088 95 I CA 1.189 62.458 61.300 -0.052 0.000 1.347 95 I CB -0.545 37.459 38.000 0.007 0.000 1.041 95 I HN 0.290 nan 8.210 nan 0.000 0.415 96 c N 1.590 119.875 118.600 -0.526 0.000 2.413 96 c HA -0.182 4.388 4.570 0.000 0.000 0.276 96 c C 2.699 176.508 174.090 -0.468 0.000 1.236 96 c CA 1.518 57.272 56.329 -0.960 0.000 1.735 96 c CB -1.055 40.913 42.510 -0.903 0.000 2.031 96 c HN 0.498 nan 8.230 nan 0.000 0.474 97 E N -0.638 119.388 120.200 -0.289 0.000 2.265 97 E HA -0.187 4.163 4.350 0.000 0.000 0.196 97 E C 2.145 178.630 176.600 -0.191 0.000 0.996 97 E CA 1.508 57.785 56.400 -0.205 0.000 0.832 97 E CB -0.201 29.413 29.700 -0.144 0.000 0.756 97 E HN 0.742 nan 8.360 nan 0.000 0.491 98 c N 0.992 119.493 118.600 -0.166 0.000 2.486 98 c HA -0.050 4.520 4.570 0.000 0.000 0.279 98 c C 2.173 176.139 174.090 -0.206 0.000 1.302 98 c CA 0.271 56.511 56.329 -0.148 0.000 1.720 98 c CB -0.537 41.919 42.510 -0.090 0.000 2.030 98 c HN 0.425 nan 8.230 nan 0.000 0.490 99 D N 1.071 121.303 120.400 -0.281 0.000 2.084 99 D HA -0.141 4.499 4.640 0.000 0.000 0.194 99 D C 2.341 178.416 176.300 -0.376 0.000 0.990 99 D CA 1.318 54.971 54.000 -0.580 0.000 0.826 99 D CB -0.498 40.100 40.800 -0.336 0.000 0.971 99 D HN 0.619 nan 8.370 nan 0.000 0.453 100 R N 0.707 121.044 120.500 -0.270 0.000 2.096 100 R HA -0.058 4.283 4.340 0.000 0.000 0.235 100 R C 2.061 178.233 176.300 -0.214 0.000 1.127 100 R CA 1.106 57.080 56.100 -0.210 0.000 0.968 100 R CB -0.901 29.259 30.300 -0.232 0.000 0.861 100 R HN 0.059 nan 8.270 nan 0.000 0.440 101 V N 1.667 121.440 119.914 -0.235 0.000 2.490 101 V HA -0.222 3.898 4.120 0.000 0.000 0.250 101 V C 2.704 178.624 176.094 -0.291 0.000 1.061 101 V CA 1.892 64.055 62.300 -0.229 0.000 1.064 101 V CB -0.618 31.082 31.823 -0.206 0.000 0.670 101 V HN 0.585 nan 8.190 nan 0.000 0.461 102 A N 0.100 122.704 122.820 -0.361 0.000 1.840 102 A HA 0.001 4.321 4.320 0.000 0.000 0.214 102 A C 2.494 179.774 177.584 -0.508 0.000 1.198 102 A CA 1.745 53.443 52.037 -0.564 0.000 0.608 102 A CB -1.008 17.609 19.000 -0.638 0.000 0.839 102 A HN 0.536 nan 8.150 nan 0.000 0.443 103 A N -0.084 122.705 122.820 -0.052 0.000 1.915 103 A HA -0.302 4.018 4.320 0.000 0.000 0.220 103 A C 1.990 179.536 177.584 -0.064 0.000 1.198 103 A CA 2.627 54.705 52.037 0.069 0.000 0.647 103 A CB -0.634 18.415 19.000 0.080 0.000 0.825 103 A HN 0.597 nan 8.150 nan 0.000 0.456 104 E N -0.678 119.441 120.200 -0.135 0.000 2.072 104 E HA -0.153 4.198 4.350 0.000 0.000 0.191 104 E C 1.971 178.484 176.600 -0.145 0.000 0.985 104 E CA 1.251 57.578 56.400 -0.120 0.000 0.801 104 E CB -0.834 28.786 29.700 -0.133 0.000 0.750 104 E HN 0.540 nan 8.360 nan 0.000 0.452 105 c N -0.124 118.316 118.600 -0.266 0.000 2.413 105 c HA -0.135 4.435 4.570 0.000 0.000 0.276 105 c C 2.324 176.294 174.090 -0.199 0.000 1.248 105 c CA 0.930 57.090 56.329 -0.280 0.000 1.742 105 c CB -1.563 40.691 42.510 -0.427 0.000 2.017 105 c HN 0.490 nan 8.230 nan 0.000 0.481 106 F N 1.110 120.988 119.950 -0.120 0.000 2.134 106 F HA -0.002 4.525 4.527 0.000 0.000 0.299 106 F C 2.625 178.386 175.800 -0.065 0.000 1.097 106 F CA 1.772 59.690 58.000 -0.136 0.000 1.264 106 F CB -1.123 37.654 39.000 -0.373 0.000 1.001 106 F HN 0.238 nan 8.300 nan 0.000 0.479 107 R N 0.420 120.978 120.500 0.097 0.000 2.120 107 R HA -0.144 4.197 4.340 0.000 0.000 0.234 107 R C 2.086 178.411 176.300 0.041 0.000 1.123 107 R CA 1.308 57.439 56.100 0.051 0.000 0.975 107 R CB -0.135 30.174 30.300 0.013 0.000 0.866 107 R HN 0.127 nan 8.270 nan 0.000 0.446 108 R N -0.324 120.190 120.500 0.023 0.000 2.299 108 R HA 0.101 4.441 4.340 0.000 0.000 0.197 108 R C 1.038 177.364 176.300 0.043 0.000 0.971 108 R CA 0.649 56.760 56.100 0.018 0.000 1.030 108 R CB 0.200 30.494 30.300 -0.010 0.000 0.932 108 R HN 0.266 nan 8.270 nan 0.000 0.477 109 N N -0.604 118.144 118.700 0.079 0.000 2.197 109 N HA 0.005 4.745 4.740 0.000 0.000 0.201 109 N C 0.872 176.471 175.510 0.149 0.000 1.148 109 N CA -0.001 53.115 53.050 0.111 0.000 0.883 109 N CB 0.477 39.043 38.487 0.132 0.000 1.012 109 N HN 0.044 nan 8.380 nan 0.000 0.507 110 L N 2.343 123.649 121.223 0.139 0.000 2.123 110 L HA -0.242 4.098 4.340 0.000 0.000 0.217 110 L C 1.439 178.380 176.870 0.119 0.000 1.081 110 L CA 1.964 56.878 54.840 0.124 0.000 0.772 110 L CB -1.359 40.729 42.059 0.048 0.000 0.890 110 L HN 0.335 nan 8.230 nan 0.000 0.437 111 D N -2.638 117.818 120.400 0.094 0.000 2.384 111 D HA -0.123 4.517 4.640 0.000 0.000 0.222 111 D C 1.238 177.603 176.300 0.109 0.000 0.976 111 D CA 1.153 55.202 54.000 0.083 0.000 0.915 111 D CB -0.371 40.465 40.800 0.060 0.000 0.896 111 D HN 0.470 nan 8.370 nan 0.000 0.523 112 T N -4.999 109.646 114.554 0.151 0.000 3.332 112 T HA 0.094 4.444 4.350 0.000 0.000 0.304 112 T C -0.060 174.787 174.700 0.245 0.000 0.971 112 T CA -0.848 61.352 62.100 0.166 0.000 0.954 112 T CB -1.072 67.876 68.868 0.133 0.000 1.175 112 T HN 0.163 nan 8.240 nan 0.000 0.519 113 Y N 3.061 123.441 120.300 0.133 0.000 2.712 113 Y HA 0.392 4.942 4.550 0.000 0.000 0.333 113 Y C 0.196 176.237 175.900 0.236 0.000 1.225 113 Y CA -0.268 57.945 58.100 0.188 0.000 1.499 113 Y CB 0.411 38.930 38.460 0.097 0.000 1.288 113 Y HN 0.334 nan 8.280 nan 0.000 0.575 114 N N 4.885 123.714 118.700 0.215 0.000 2.479 114 N HA 0.219 4.960 4.740 0.000 0.000 0.261 114 N C 0.189 175.716 175.510 0.028 0.000 0.979 114 N CA -0.554 52.566 53.050 0.117 0.000 0.930 114 N CB 0.549 39.017 38.487 -0.032 0.000 1.172 114 N HN 0.659 nan 8.380 nan 0.000 0.499 115 N N 2.509 121.325 118.700 0.194 0.000 2.094 115 N HA -0.140 4.600 4.740 0.000 0.000 0.191 115 N C 1.604 177.114 175.510 0.001 0.000 1.023 115 N CA 1.523 54.694 53.050 0.202 0.000 0.857 115 N CB -0.446 38.156 38.487 0.192 0.000 1.013 115 N HN 0.757 nan 8.380 nan 0.000 0.426 116 G N -0.561 108.177 108.800 -0.104 0.000 2.499 116 G HA2 -0.249 3.711 3.960 0.000 0.000 0.221 116 G HA3 -0.249 3.711 3.960 0.000 0.000 0.221 116 G C 0.903 175.702 174.900 -0.168 0.000 1.109 116 G CA 0.601 45.602 45.100 -0.166 0.000 0.749 116 G HN 0.339 nan 8.290 nan 0.000 0.568 117 Y N -0.457 119.661 120.300 -0.303 0.000 2.511 117 Y HA 0.395 4.945 4.550 0.000 0.000 0.279 117 Y C 1.625 177.109 175.900 -0.693 0.000 1.157 117 Y CA -0.995 56.754 58.100 -0.586 0.000 1.300 117 Y CB -0.114 37.644 38.460 -1.171 0.000 1.052 117 Y HN 0.078 nan 8.280 nan 0.000 0.529 118 M N 0.060 119.447 119.600 -0.355 0.000 2.228 118 M HA 0.090 4.570 4.480 0.000 0.000 0.351 118 M C -0.380 175.761 176.300 -0.265 0.000 1.233 118 M CA 0.136 55.173 55.300 -0.438 0.000 1.129 118 M CB 0.021 32.349 32.600 -0.452 0.000 1.604 118 M HN 0.351 nan 8.290 nan 0.000 0.457 119 F N 2.425 122.458 119.950 0.138 0.000 3.091 119 F HA -0.287 4.240 4.527 0.000 0.000 0.288 119 F C -0.516 175.294 175.800 0.016 0.000 0.907 119 F CA 0.455 58.461 58.000 0.010 0.000 1.028 119 F CB -3.105 35.843 39.000 -0.087 0.000 1.022 119 F HN 0.564 nan 8.300 nan 0.000 0.665 120 Y N 2.911 123.224 120.300 0.022 0.000 2.531 120 Y HA 0.368 4.918 4.550 0.000 0.000 0.347 120 Y C 1.152 177.055 175.900 0.005 0.000 1.024 120 Y CA -0.865 57.242 58.100 0.012 0.000 1.306 120 Y CB 0.291 38.742 38.460 -0.015 0.000 1.149 120 Y HN 0.073 nan 8.280 nan 0.000 0.527 121 R N 4.914 125.252 120.500 -0.269 0.000 2.566 121 R HA -0.128 4.212 4.340 0.000 0.000 0.273 121 R C -0.263 175.964 176.300 -0.122 0.000 0.981 121 R CA 0.749 56.727 56.100 -0.204 0.000 1.091 121 R CB 0.176 30.325 30.300 -0.252 0.000 0.924 121 R HN 0.846 nan 8.270 nan 0.000 0.411 125 K N 1.153 121.506 120.400 -0.078 0.000 2.442 125 K HA 0.181 4.501 4.320 0.000 0.000 0.198 125 K C 0.049 176.723 176.600 0.122 0.000 1.042 125 K CA 0.993 57.256 56.287 -0.039 0.000 0.958 125 K CB -0.432 31.907 32.500 -0.270 0.000 0.766 125 K HN 0.435 nan 8.250 nan 0.000 0.474 126 c N 3.396 122.077 118.600 0.135 0.000 3.305 126 c HA 0.068 4.638 4.570 0.000 0.000 0.566 126 c C 1.000 175.115 174.090 0.041 0.000 1.178 126 c CA -0.592 55.803 56.329 0.109 0.000 1.317 126 c CB -2.193 40.350 42.510 0.055 0.000 1.634 126 c HN 0.303 nan 8.230 nan 0.000 0.643 127 T N -0.370 114.210 114.554 0.044 0.000 3.766 127 T HA 0.367 4.717 4.350 0.000 0.000 0.327 127 T C -0.108 174.604 174.700 0.021 0.000 1.595 127 T CA -0.070 62.044 62.100 0.024 0.000 1.204 127 T CB 0.037 68.917 68.868 0.020 0.000 1.245 127 T HN 0.658 nan 8.240 nan 0.000 0.875 128 E N 0.731 120.939 120.200 0.014 0.000 2.446 128 E HA 0.326 4.676 4.350 0.000 0.000 0.276 128 E C -0.982 175.623 176.600 0.009 0.000 0.969 128 E CA -1.094 55.311 56.400 0.009 0.000 0.800 128 E CB 0.808 30.510 29.700 0.003 0.000 1.341 128 E HN 0.312 nan 8.360 nan 0.000 0.460 129 T N 1.043 115.601 114.554 0.006 0.000 2.738 129 T HA 0.187 4.537 4.350 0.000 0.000 0.293 129 T C 0.297 175.006 174.700 0.015 0.000 0.913 129 T CA -0.315 61.792 62.100 0.011 0.000 1.103 129 T CB 0.002 68.874 68.868 0.007 0.000 0.880 129 T HN 0.309 nan 8.240 nan 0.000 0.526 130 S N 3.252 118.975 115.700 0.038 0.000 2.702 130 S HA -0.047 4.423 4.470 0.000 0.000 0.314 130 S C 0.636 175.260 174.600 0.041 0.000 1.244 130 S CA -0.192 58.053 58.200 0.075 0.000 1.058 130 S CB 0.104 63.371 63.200 0.112 0.000 0.783 130 S HN 0.811 nan 8.310 nan 0.000 0.503 131 E N 1.601 121.782 120.200 -0.032 0.000 2.373 131 E HA 0.120 4.470 4.350 0.000 0.000 0.267 131 E C -0.092 176.539 176.600 0.053 0.000 1.032 131 E CA -0.288 56.020 56.400 -0.153 0.000 0.889 131 E CB 0.574 29.899 29.700 -0.625 0.000 0.984 131 E HN 0.550 nan 8.360 nan 0.000 0.425 132 E N 2.341 122.604 120.200 0.104 0.000 2.313 132 E HA 0.206 4.556 4.350 0.000 0.000 0.272 132 E C -0.887 175.890 176.600 0.295 0.000 1.038 132 E CA -0.621 55.882 56.400 0.172 0.000 0.863 132 E CB 0.708 30.460 29.700 0.087 0.000 1.060 132 E HN 0.588 nan 8.360 nan 0.000 0.402 133 c N 0.000 118.706 118.600 0.177 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.331 56.329 0.004 0.000 1.963 133 c CB 0.000 42.430 42.510 -0.133 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568