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 2b3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTNDIYFMTL AIEEAKKAAQ LGEVPIGAII TKDDEVIARA HNLRETLQQP DATA SEQUENCE TAHAEHIAIE RAAKVLGSWR LEGCTLYVTL EPCVMCAGTI VMSRIPRVVY DATA SEQUENCE GADDPKGGCS GSLMNLLQQS NFNHRAIVDK GVLKEACSTL LTTFFKNLRA DATA SEQUENCE N 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 0.000 176.333 176.300 0.054 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 T N -0.318 114.254 114.554 0.030 0.000 2.788 2 T HA -0.112 4.238 4.350 0.000 0.000 0.268 2 T C 1.517 176.215 174.700 -0.003 0.000 1.044 2 T CA 2.265 64.372 62.100 0.012 0.000 1.139 2 T CB -0.944 67.923 68.868 -0.002 0.000 0.867 2 T HN 0.730 nan 8.240 nan 0.000 0.454 3 N N 1.867 120.567 118.700 -0.001 0.000 2.120 3 N HA -0.051 4.689 4.740 0.000 0.000 0.188 3 N C 1.608 177.122 175.510 0.007 0.000 1.024 3 N CA 1.451 54.469 53.050 -0.053 0.000 0.852 3 N CB -0.378 38.150 38.487 0.069 0.000 1.003 3 N HN 0.388 nan 8.380 nan 0.000 0.424 4 D N 0.412 120.908 120.400 0.159 0.000 2.144 4 D HA -0.072 4.569 4.640 0.000 0.000 0.199 4 D C 1.865 178.219 176.300 0.090 0.000 0.984 4 D CA 0.699 54.861 54.000 0.269 0.000 0.834 4 D CB -0.188 40.799 40.800 0.313 0.000 0.955 4 D HN 0.321 nan 8.370 nan 0.000 0.465 5 I N -0.219 120.375 120.570 0.041 0.000 2.315 5 I HA -0.266 3.904 4.170 0.000 0.000 0.248 5 I C 2.248 178.320 176.117 -0.074 0.000 1.117 5 I CA 0.677 61.976 61.300 -0.001 0.000 1.404 5 I CB -0.254 37.746 38.000 -0.000 0.000 1.071 5 I HN 0.005 nan 8.210 nan 0.000 0.419 6 Y N 1.488 121.623 120.300 -0.276 0.000 2.070 6 Y HA -0.333 4.217 4.550 0.000 0.000 0.280 6 Y C 2.291 177.917 175.900 -0.457 0.000 1.148 6 Y CA 2.004 59.852 58.100 -0.419 0.000 1.125 6 Y CB -0.336 37.729 38.460 -0.659 0.000 0.975 6 Y HN -0.036 nan 8.280 nan 0.000 0.492 7 F N -1.007 118.892 119.950 -0.084 0.000 2.186 7 F HA -0.182 4.345 4.527 0.000 0.000 0.299 7 F C 2.324 177.911 175.800 -0.355 0.000 1.090 7 F CA 1.362 59.138 58.000 -0.372 0.000 1.307 7 F CB -0.945 37.417 39.000 -1.064 0.000 1.019 7 F HN 0.182 nan 8.300 nan 0.000 0.489 8 M N -0.054 119.474 119.600 -0.121 0.000 2.296 8 M HA -0.122 4.358 4.480 0.000 0.000 0.265 8 M C 1.984 178.278 176.300 -0.011 0.000 1.064 8 M CA 1.656 56.973 55.300 0.028 0.000 1.109 8 M CB -1.055 31.605 32.600 0.100 0.000 1.396 8 M HN -0.000 nan 8.290 nan 0.000 0.430 9 T N 0.650 115.150 114.554 -0.091 0.000 2.746 9 T HA -0.094 4.256 4.350 0.000 0.000 0.267 9 T C 1.703 176.340 174.700 -0.105 0.000 1.039 9 T CA 1.594 63.621 62.100 -0.123 0.000 1.142 9 T CB -0.316 68.412 68.868 -0.233 0.000 0.866 9 T HN 0.405 nan 8.240 nan 0.000 0.444 10 L N 0.555 121.713 121.223 -0.109 0.000 2.217 10 L HA 0.027 4.367 4.340 0.000 0.000 0.211 10 L C 2.983 179.863 176.870 0.017 0.000 1.107 10 L CA 0.910 55.722 54.840 -0.046 0.000 0.783 10 L CB -0.659 41.403 42.059 0.006 0.000 0.919 10 L HN 0.229 nan 8.230 nan 0.000 0.442 11 A N 0.404 123.250 122.820 0.044 0.000 1.929 11 A HA -0.106 4.214 4.320 0.000 0.000 0.216 11 A C 2.214 179.828 177.584 0.050 0.000 1.176 11 A CA 1.124 53.208 52.037 0.078 0.000 0.628 11 A CB -0.441 18.635 19.000 0.127 0.000 0.816 11 A HN 0.314 nan 8.150 nan 0.000 0.444 12 I N -0.429 120.157 120.570 0.026 0.000 2.252 12 I HA -0.184 3.986 4.170 0.000 0.000 0.245 12 I C 2.396 178.508 176.117 -0.007 0.000 1.102 12 I CA 1.042 62.348 61.300 0.011 0.000 1.385 12 I CB -0.290 37.711 38.000 0.001 0.000 1.064 12 I HN 0.306 nan 8.210 nan 0.000 0.414 13 E N 0.544 120.734 120.200 -0.018 0.000 2.110 13 E HA -0.272 4.078 4.350 0.000 0.000 0.193 13 E C 1.967 178.551 176.600 -0.027 0.000 0.988 13 E CA 1.260 57.642 56.400 -0.029 0.000 0.804 13 E CB -0.116 29.561 29.700 -0.038 0.000 0.745 13 E HN 0.410 nan 8.360 nan 0.000 0.458 14 E N 0.760 120.963 120.200 0.005 0.000 2.072 14 E HA -0.073 4.277 4.350 0.000 0.000 0.191 14 E C 1.880 178.480 176.600 -0.000 0.000 0.985 14 E CA 1.209 57.628 56.400 0.031 0.000 0.801 14 E CB -0.228 29.537 29.700 0.108 0.000 0.750 14 E HN 0.200 nan 8.360 nan 0.000 0.452 15 A N 1.002 123.829 122.820 0.012 0.000 1.940 15 A HA -0.232 4.089 4.320 0.000 0.000 0.219 15 A C 1.971 179.523 177.584 -0.052 0.000 1.176 15 A CA 1.787 53.819 52.037 -0.007 0.000 0.631 15 A CB -0.438 18.560 19.000 -0.003 0.000 0.814 15 A HN 0.174 nan 8.150 nan 0.000 0.446 16 K N -0.159 120.208 120.400 -0.054 0.000 2.148 16 K HA -0.114 4.206 4.320 0.000 0.000 0.204 16 K C 1.943 178.479 176.600 -0.107 0.000 1.050 16 K CA 1.344 57.594 56.287 -0.061 0.000 0.942 16 K CB -0.165 32.308 32.500 -0.045 0.000 0.724 16 K HN 0.465 nan 8.250 nan 0.000 0.446 17 K N 0.840 121.130 120.400 -0.184 0.000 2.026 17 K HA -0.116 4.204 4.320 0.000 0.000 0.208 17 K C 2.268 178.657 176.600 -0.352 0.000 1.048 17 K CA 1.324 57.419 56.287 -0.321 0.000 0.929 17 K CB -0.185 31.977 32.500 -0.563 0.000 0.713 17 K HN 0.110 nan 8.250 nan 0.000 0.439 18 A N 1.511 124.140 122.820 -0.319 0.000 1.933 18 A HA -0.133 4.187 4.320 0.000 0.000 0.218 18 A C 2.359 179.907 177.584 -0.061 0.000 1.175 18 A CA 1.835 53.812 52.037 -0.100 0.000 0.628 18 A CB -0.664 18.350 19.000 0.023 0.000 0.814 18 A HN 0.348 nan 8.150 nan 0.000 0.444 19 A N -1.243 121.538 122.820 -0.064 0.000 1.877 19 A HA -0.034 4.286 4.320 0.000 0.000 0.216 19 A C 2.416 180.015 177.584 0.025 0.000 1.186 19 A CA 2.673 54.714 52.037 0.007 0.000 0.620 19 A CB -1.222 17.787 19.000 0.014 0.000 0.822 19 A HN 0.903 nan 8.150 nan 0.000 0.443 20 Q N -0.444 119.343 119.800 -0.021 0.000 2.297 20 Q HA 0.077 4.417 4.340 0.000 0.000 0.208 20 Q C 1.851 177.850 176.000 -0.002 0.000 0.981 20 Q CA 1.701 57.494 55.803 -0.017 0.000 0.876 20 Q CB -1.006 27.706 28.738 -0.042 0.000 0.921 20 Q HN 0.735 nan 8.270 nan 0.000 0.446 21 L N -1.478 119.747 121.223 0.003 0.000 2.592 21 L HA 0.349 4.689 4.340 0.000 0.000 0.227 21 L C 1.652 178.556 176.870 0.057 0.000 1.127 21 L CA 0.436 55.292 54.840 0.028 0.000 0.884 21 L CB 0.371 42.455 42.059 0.041 0.000 1.065 21 L HN 0.585 nan 8.230 nan 0.000 0.457 22 G N -0.096 108.756 108.800 0.087 0.000 2.141 22 G HA2 -0.196 3.764 3.960 0.000 0.000 0.242 22 G HA3 -0.196 3.764 3.960 0.000 0.000 0.242 22 G C 0.084 175.127 174.900 0.238 0.000 0.982 22 G CA -0.262 44.930 45.100 0.154 0.000 0.662 22 G HN 0.313 nan 8.290 nan 0.000 0.527 23 E N -0.134 120.133 120.200 0.113 0.000 2.283 23 E HA 0.469 4.820 4.350 0.000 0.000 0.267 23 E C 0.776 177.105 176.600 -0.450 0.000 1.045 23 E CA -0.778 55.601 56.400 -0.036 0.000 0.884 23 E CB 1.959 31.650 29.700 -0.015 0.000 1.106 23 E HN 0.140 nan 8.360 nan 0.000 0.408 24 V N 4.263 123.722 119.914 -0.758 0.000 2.557 24 V HA -0.009 4.111 4.120 0.000 0.000 0.301 24 V C -1.775 173.910 176.094 -0.681 0.000 1.026 24 V CA -0.708 60.788 62.300 -1.339 0.000 1.137 24 V CB -0.170 31.242 31.823 -0.685 0.000 0.917 24 V HN 0.492 nan 8.190 nan 0.000 0.484 25 P HA 0.169 nan 4.420 nan 0.000 0.259 25 P C -0.772 176.438 177.300 -0.150 0.000 1.635 25 P CA 0.253 63.201 63.100 -0.252 0.000 1.199 25 P CB -0.055 31.553 31.700 -0.153 0.000 1.850 26 I N 2.200 122.700 120.570 -0.117 0.000 2.533 26 I HA 0.571 4.741 4.170 0.000 0.000 0.290 26 I C 0.677 176.796 176.117 0.003 0.000 1.056 26 I CA -0.723 60.538 61.300 -0.066 0.000 1.057 26 I CB 2.023 39.949 38.000 -0.123 0.000 1.240 26 I HN 0.205 nan 8.210 nan 0.000 0.423 27 G N 3.427 112.248 108.800 0.034 0.000 2.574 27 G HA2 0.870 4.830 3.960 0.000 0.000 0.299 27 G HA3 0.870 4.830 3.960 0.000 0.000 0.299 27 G C -1.666 173.286 174.900 0.087 0.000 1.298 27 G CA -0.613 44.534 45.100 0.079 0.000 0.952 27 G HN 0.801 nan 8.290 nan 0.000 0.477 28 A N 0.425 123.305 122.820 0.101 0.000 2.539 28 A HA 0.838 5.158 4.320 0.000 0.000 0.296 28 A C -1.365 176.295 177.584 0.126 0.000 1.073 28 A CA -0.558 51.549 52.037 0.117 0.000 0.700 28 A CB 1.611 20.667 19.000 0.094 0.000 1.296 28 A HN 0.621 nan 8.150 nan 0.000 0.405 29 I N 1.371 122.041 120.570 0.166 0.000 2.619 29 I HA 0.459 4.629 4.170 0.000 0.000 0.292 29 I C -0.938 175.277 176.117 0.163 0.000 1.100 29 I CA -0.279 61.116 61.300 0.157 0.000 1.043 29 I CB 1.759 39.865 38.000 0.178 0.000 1.239 29 I HN 0.576 nan 8.210 nan 0.000 0.420 30 I N 4.573 125.191 120.570 0.080 0.000 2.436 30 I HA 0.365 4.536 4.170 0.000 0.000 0.289 30 I C 0.133 176.229 176.117 -0.035 0.000 1.010 30 I CA -0.383 60.937 61.300 0.035 0.000 1.098 30 I CB 2.412 40.419 38.000 0.011 0.000 1.266 30 I HN 0.634 nan 8.210 nan 0.000 0.434 31 T N 2.663 117.163 114.554 -0.091 0.000 2.932 31 T HA 0.624 4.974 4.350 0.000 0.000 0.289 31 T C -0.581 174.051 174.700 -0.114 0.000 1.039 31 T CA -0.836 61.144 62.100 -0.201 0.000 1.024 31 T CB 2.604 71.160 68.868 -0.520 0.000 1.090 31 T HN 0.401 nan 8.240 nan 0.000 0.496 32 K N 1.077 121.421 120.400 -0.094 0.000 2.565 32 K HA 0.253 4.573 4.320 0.000 0.000 0.251 32 K C -1.211 175.369 176.600 -0.033 0.000 0.956 32 K CA -0.282 55.974 56.287 -0.051 0.000 0.809 32 K CB 1.338 33.815 32.500 -0.038 0.000 1.267 32 K HN 0.876 nan 8.250 nan 0.000 0.438 33 D N 2.910 123.300 120.400 -0.017 0.000 2.772 33 D HA -0.211 4.429 4.640 0.000 0.000 0.233 33 D C -0.105 176.206 176.300 0.018 0.000 1.143 33 D CA 1.754 55.754 54.000 0.001 0.000 0.700 33 D CB -0.689 40.111 40.800 -0.000 0.000 1.076 33 D HN 0.952 nan 8.370 nan 0.000 0.430 34 D N -2.247 118.167 120.400 0.022 0.000 2.983 34 D HA -0.233 4.407 4.640 0.000 0.000 0.225 34 D C -0.051 176.328 176.300 0.131 0.000 1.174 34 D CA 2.071 56.130 54.000 0.099 0.000 0.831 34 D CB -0.688 40.185 40.800 0.122 0.000 1.104 34 D HN 0.829 nan 8.370 nan 0.000 0.421 35 E N -0.886 119.326 120.200 0.021 0.000 2.266 35 E HA 0.642 4.992 4.350 0.000 0.000 0.268 35 E C -0.124 176.467 176.600 -0.014 0.000 0.879 35 E CA -0.242 56.191 56.400 0.055 0.000 0.762 35 E CB 1.805 31.530 29.700 0.041 0.000 1.199 35 E HN 0.318 nan 8.360 nan 0.000 0.422 36 V N 3.151 123.102 119.914 0.062 0.000 2.479 36 V HA 0.160 4.280 4.120 0.000 0.000 0.281 36 V C 1.335 177.444 176.094 0.025 0.000 1.031 36 V CA 0.859 63.177 62.300 0.030 0.000 1.038 36 V CB 0.117 32.018 31.823 0.130 0.000 0.981 36 V HN 0.851 nan 8.190 nan 0.000 0.478 37 I N 2.138 122.708 120.570 0.000 0.000 4.181 37 I HA 0.742 4.912 4.170 0.000 0.000 0.331 37 I C 0.640 176.766 176.117 0.015 0.000 1.312 37 I CA 0.164 61.468 61.300 0.007 0.000 1.146 37 I CB 0.482 38.478 38.000 -0.007 0.000 1.074 37 I HN 0.539 nan 8.210 nan 0.000 0.402 38 A N 1.976 124.809 122.820 0.021 0.000 2.594 38 A HA 0.829 5.149 4.320 0.000 0.000 0.296 38 A C -0.939 176.672 177.584 0.046 0.000 1.061 38 A CA -0.791 51.263 52.037 0.029 0.000 0.689 38 A CB 1.387 20.398 19.000 0.018 0.000 1.280 38 A HN 0.431 nan 8.150 nan 0.000 0.406 39 R N 0.417 120.948 120.500 0.052 0.000 2.739 39 R HA 0.933 5.273 4.340 0.000 0.000 0.271 39 R C -0.705 175.630 176.300 0.058 0.000 1.010 39 R CA -0.279 55.863 56.100 0.070 0.000 0.897 39 R CB 1.791 32.142 30.300 0.086 0.000 1.236 39 R HN 2.212 nan 8.270 nan 0.000 0.466 40 A N 1.056 123.917 122.820 0.068 0.000 2.566 40 A HA 0.588 4.908 4.320 0.000 0.000 0.290 40 A C -1.765 175.853 177.584 0.056 0.000 1.071 40 A CA -0.866 51.174 52.037 0.005 0.000 0.658 40 A CB 1.393 20.370 19.000 -0.038 0.000 1.285 40 A HN 1.013 nan 8.150 nan 0.000 0.427 41 H N 0.266 119.352 119.070 0.027 0.000 2.946 41 H HA 0.588 5.144 4.556 0.000 0.000 0.365 41 H C -0.508 174.825 175.328 0.008 0.000 1.197 41 H CA -0.897 55.156 56.048 0.008 0.000 1.131 41 H CB 0.928 30.687 29.762 -0.004 0.000 1.849 41 H HN 0.631 nan 8.280 nan 0.000 0.555 42 N N 0.533 119.287 118.700 0.091 0.000 2.356 42 N HA -0.033 4.707 4.740 0.000 0.000 0.252 42 N C -0.052 175.497 175.510 0.064 0.000 1.241 42 N CA 0.261 53.337 53.050 0.042 0.000 0.861 42 N CB 0.151 38.628 38.487 -0.016 0.000 1.075 42 N HN 0.623 nan 8.380 nan 0.000 0.461 43 L N 3.070 124.311 121.223 0.030 0.000 3.510 43 L HA 0.238 4.578 4.340 0.000 0.000 0.324 43 L C 1.647 178.531 176.870 0.024 0.000 1.307 43 L CA -0.256 54.599 54.840 0.026 0.000 1.011 43 L CB 0.207 42.249 42.059 -0.028 0.000 1.422 43 L HN 0.499 nan 8.230 nan 0.000 0.617 44 R N 0.500 121.024 120.500 0.040 0.000 2.080 44 R HA -0.152 4.188 4.340 0.000 0.000 0.236 44 R C 1.579 177.894 176.300 0.025 0.000 1.137 44 R CA 1.431 57.548 56.100 0.028 0.000 0.943 44 R CB 0.037 30.371 30.300 0.057 0.000 0.846 44 R HN 0.284 nan 8.270 nan 0.000 0.431 45 E N 0.012 120.236 120.200 0.040 0.000 2.106 45 E HA -0.088 4.262 4.350 0.000 0.000 0.192 45 E C 2.088 178.708 176.600 0.033 0.000 0.984 45 E CA 1.357 57.782 56.400 0.041 0.000 0.806 45 E CB -0.318 29.417 29.700 0.058 0.000 0.750 45 E HN 0.313 nan 8.360 nan 0.000 0.458 46 T N 1.666 116.242 114.554 0.037 0.000 2.708 46 T HA -0.052 4.298 4.350 0.000 0.000 0.266 46 T C 2.024 176.737 174.700 0.020 0.000 1.037 46 T CA 0.899 63.019 62.100 0.033 0.000 1.146 46 T CB -0.114 68.780 68.868 0.045 0.000 0.865 46 T HN 0.088 nan 8.240 nan 0.000 0.435 47 L N 0.164 121.394 121.223 0.013 0.000 2.477 47 L HA 0.161 4.501 4.340 0.000 0.000 0.220 47 L C 0.482 177.350 176.870 -0.004 0.000 1.106 47 L CA 0.073 54.914 54.840 0.002 0.000 0.851 47 L CB -0.173 41.881 42.059 -0.008 0.000 0.994 47 L HN 0.158 nan 8.230 nan 0.000 0.462 48 Q N 1.132 120.931 119.800 -0.002 0.000 2.463 48 Q HA -0.178 4.162 4.340 0.000 0.000 0.299 48 Q C -0.549 175.437 176.000 -0.024 0.000 1.353 48 Q CA 0.861 56.660 55.803 -0.007 0.000 0.828 48 Q CB -1.295 27.441 28.738 -0.003 0.000 1.157 48 Q HN 0.437 nan 8.270 nan 0.000 0.436 49 Q N 0.245 120.022 119.800 -0.038 0.000 2.321 49 Q HA 0.303 4.643 4.340 0.000 0.000 0.270 49 Q C -1.475 174.465 176.000 -0.101 0.000 1.032 49 Q CA -1.639 54.125 55.803 -0.066 0.000 0.784 49 Q CB 1.627 30.323 28.738 -0.069 0.000 1.264 49 Q HN -0.007 nan 8.270 nan 0.000 0.448 50 P HA -0.099 nan 4.420 nan 0.000 0.226 50 P C 0.802 177.933 177.300 -0.282 0.000 1.153 50 P CA 1.101 64.102 63.100 -0.165 0.000 0.777 50 P CB 0.308 31.930 31.700 -0.129 0.000 0.794 51 T N -4.205 110.160 114.554 -0.315 0.000 3.086 51 T HA 0.352 4.702 4.350 0.000 0.000 0.250 51 T C 1.551 175.944 174.700 -0.513 0.000 1.074 51 T CA 0.235 61.998 62.100 -0.561 0.000 0.988 51 T CB -0.547 67.881 68.868 -0.733 0.000 0.988 51 T HN -0.004 nan 8.240 nan 0.000 0.530 52 A N 1.258 123.933 122.820 -0.243 0.000 2.150 52 A HA 0.162 4.482 4.320 0.000 0.000 0.220 52 A C 0.387 178.001 177.584 0.050 0.000 1.356 52 A CA -0.272 51.713 52.037 -0.087 0.000 1.145 52 A CB -1.337 17.635 19.000 -0.046 0.000 0.826 52 A HN 0.766 nan 8.150 nan 0.000 0.524 53 H N -1.579 117.448 119.070 -0.072 0.000 2.615 53 H HA 0.295 4.851 4.556 -0.000 0.000 0.363 53 H C 1.709 177.052 175.328 0.024 0.000 1.148 53 H CA -0.278 55.761 56.048 -0.014 0.000 1.401 53 H CB 1.193 30.957 29.762 0.003 0.000 1.461 53 H HN 0.386 nan 8.280 nan 0.000 0.588 54 A N 2.675 125.550 122.820 0.092 0.000 1.859 54 A HA -0.253 4.067 4.320 0.000 0.000 0.217 54 A C 2.151 179.787 177.584 0.087 0.000 1.198 54 A CA 1.978 54.050 52.037 0.059 0.000 0.629 54 A CB -0.504 18.517 19.000 0.035 0.000 0.830 54 A HN 0.926 nan 8.150 nan 0.000 0.446 55 E N -0.553 119.707 120.200 0.099 0.000 2.153 55 E HA -0.281 4.069 4.350 0.000 0.000 0.194 55 E C 1.887 178.551 176.600 0.107 0.000 0.988 55 E CA 1.541 57.997 56.400 0.094 0.000 0.811 55 E CB -0.885 28.864 29.700 0.082 0.000 0.746 55 E HN 0.829 nan 8.360 nan 0.000 0.466 56 H N 1.622 120.726 119.070 0.058 0.000 2.353 56 H HA 0.006 4.562 4.556 0.000 0.000 0.300 56 H C 2.177 177.515 175.328 0.017 0.000 1.090 56 H CA 1.562 57.632 56.048 0.036 0.000 1.327 56 H CB -0.066 29.717 29.762 0.036 0.000 1.383 56 H HN 0.187 nan 8.280 nan 0.000 0.508 57 I N 0.630 121.333 120.570 0.222 0.000 2.252 57 I HA -0.219 3.951 4.170 0.000 0.000 0.245 57 I C 2.965 179.106 176.117 0.039 0.000 1.102 57 I CA 0.961 62.334 61.300 0.123 0.000 1.385 57 I CB -0.424 37.604 38.000 0.047 0.000 1.064 57 I HN 0.235 nan 8.210 nan 0.000 0.414 58 A N 1.002 123.842 122.820 0.034 0.000 1.933 58 A HA -0.167 4.153 4.320 0.000 0.000 0.218 58 A C 2.301 179.884 177.584 -0.001 0.000 1.175 58 A CA 1.435 53.484 52.037 0.021 0.000 0.628 58 A CB -0.767 18.256 19.000 0.039 0.000 0.814 58 A HN 0.380 nan 8.150 nan 0.000 0.444 59 I N -0.510 120.044 120.570 -0.027 0.000 2.226 59 I HA -0.247 3.923 4.170 0.000 0.000 0.245 59 I C 2.464 178.541 176.117 -0.067 0.000 1.100 59 I CA 1.549 62.814 61.300 -0.059 0.000 1.374 59 I CB -0.401 37.533 38.000 -0.109 0.000 1.057 59 I HN 0.439 nan 8.210 nan 0.000 0.413 60 E N 0.458 120.605 120.200 -0.087 0.000 2.150 60 E HA -0.177 4.173 4.350 0.000 0.000 0.193 60 E C 2.314 178.905 176.600 -0.015 0.000 0.985 60 E CA 0.761 57.129 56.400 -0.055 0.000 0.814 60 E CB -0.010 29.666 29.700 -0.039 0.000 0.752 60 E HN 0.442 nan 8.360 nan 0.000 0.466 61 R N 0.465 120.960 120.500 -0.007 0.000 2.092 61 R HA -0.038 4.302 4.340 0.000 0.000 0.231 61 R C 2.355 178.656 176.300 0.001 0.000 1.119 61 R CA 0.994 57.095 56.100 0.002 0.000 0.970 61 R CB -0.193 30.111 30.300 0.007 0.000 0.864 61 R HN 0.077 nan 8.270 nan 0.000 0.440 62 A N 1.321 124.139 122.820 -0.004 0.000 1.877 62 A HA -0.100 4.220 4.320 0.000 0.000 0.216 62 A C 2.376 179.956 177.584 -0.006 0.000 1.186 62 A CA 1.626 53.659 52.037 -0.007 0.000 0.620 62 A CB -0.661 18.332 19.000 -0.012 0.000 0.822 62 A HN 0.377 nan 8.150 nan 0.000 0.443 63 A N 0.052 122.870 122.820 -0.003 0.000 1.908 63 A HA -0.211 4.109 4.320 0.000 0.000 0.218 63 A C 2.136 179.728 177.584 0.013 0.000 1.181 63 A CA 2.180 54.224 52.037 0.012 0.000 0.627 63 A CB -0.500 18.518 19.000 0.031 0.000 0.818 63 A HN 0.612 nan 8.150 nan 0.000 0.445 64 K N 0.191 120.597 120.400 0.010 0.000 2.026 64 K HA -0.136 4.184 4.320 0.000 0.000 0.208 64 K C 1.907 178.511 176.600 0.006 0.000 1.048 64 K CA 2.011 58.304 56.287 0.011 0.000 0.929 64 K CB -0.465 32.041 32.500 0.010 0.000 0.713 64 K HN 0.431 nan 8.250 nan 0.000 0.439 65 V N -0.529 119.387 119.914 0.003 0.000 2.358 65 V HA -0.159 3.961 4.120 0.000 0.000 0.246 65 V C 2.088 178.179 176.094 -0.005 0.000 1.047 65 V CA 1.459 63.759 62.300 0.000 0.000 1.035 65 V CB -0.653 31.170 31.823 0.001 0.000 0.658 65 V HN 0.241 nan 8.190 nan 0.000 0.452 66 L N 1.245 122.461 121.223 -0.011 0.000 2.395 66 L HA 0.344 4.684 4.340 0.000 0.000 0.218 66 L C 1.985 178.842 176.870 -0.022 0.000 1.130 66 L CA 0.849 55.676 54.840 -0.022 0.000 0.826 66 L CB -0.911 41.127 42.059 -0.035 0.000 0.941 66 L HN 0.651 nan 8.230 nan 0.000 0.451 67 G N 0.526 109.321 108.800 -0.008 0.000 2.249 67 G HA2 -0.297 3.663 3.960 0.000 0.000 0.273 67 G HA3 -0.297 3.663 3.960 0.000 0.000 0.273 67 G C 0.161 175.055 174.900 -0.009 0.000 1.036 67 G CA 0.620 45.719 45.100 -0.002 0.000 0.824 67 G HN 0.395 nan 8.290 nan 0.000 0.504 68 S N -1.096 114.595 115.700 -0.015 0.000 2.537 68 S HA 0.598 5.068 4.470 0.000 0.000 0.270 68 S C 0.743 175.341 174.600 -0.003 0.000 1.142 68 S CA 0.022 58.185 58.200 -0.062 0.000 0.870 68 S CB 0.509 63.617 63.200 -0.155 0.000 1.112 68 S HN 0.940 nan 8.310 nan 0.000 0.466 69 W N 3.121 124.393 121.300 -0.048 0.000 3.139 69 W HA 0.307 4.967 4.660 0.000 0.000 0.260 69 W C -0.051 176.423 176.519 -0.076 0.000 1.312 69 W CA -0.477 56.831 57.345 -0.062 0.000 1.606 69 W CB -0.356 29.067 29.460 -0.062 0.000 1.118 69 W HN 0.404 nan 8.180 nan 0.000 0.675 70 R N 2.249 122.513 120.500 -0.394 0.000 2.196 70 R HA 0.293 4.633 4.340 0.000 0.000 0.340 70 R C 0.193 176.374 176.300 -0.199 0.000 1.043 70 R CA -0.367 55.491 56.100 -0.402 0.000 0.883 70 R CB 1.050 30.971 30.300 -0.630 0.000 1.078 70 R HN 0.062 nan 8.270 nan 0.000 0.462 71 L N 4.106 125.258 121.223 -0.118 0.000 2.727 71 L HA 0.137 4.477 4.340 0.000 0.000 0.237 71 L C 0.213 177.036 176.870 -0.078 0.000 1.370 71 L CA 0.015 54.806 54.840 -0.082 0.000 1.248 71 L CB -0.585 41.443 42.059 -0.052 0.000 1.556 71 L HN 0.475 nan 8.230 nan 0.000 0.420 72 E N 0.709 120.853 120.200 -0.093 0.000 2.413 72 E HA 0.110 4.460 4.350 0.000 0.000 0.263 72 E C 1.184 177.759 176.600 -0.043 0.000 1.015 72 E CA 0.488 56.850 56.400 -0.063 0.000 0.916 72 E CB 0.638 30.292 29.700 -0.076 0.000 0.947 72 E HN 0.558 nan 8.360 nan 0.000 0.440 73 G N 1.925 110.711 108.800 -0.024 0.000 2.175 73 G HA2 -0.337 3.623 3.960 0.000 0.000 0.265 73 G HA3 -0.337 3.623 3.960 0.000 0.000 0.265 73 G C 0.195 175.079 174.900 -0.027 0.000 0.979 73 G CA 0.245 45.332 45.100 -0.021 0.000 0.663 73 G HN 0.562 nan 8.290 nan 0.000 0.533 74 C N 0.352 119.633 119.300 -0.032 0.000 2.370 74 C HA 0.785 5.245 4.460 0.000 0.000 0.354 74 C C 0.705 175.664 174.990 -0.053 0.000 1.218 74 C CA -0.117 58.876 59.018 -0.042 0.000 2.154 74 C CB 1.358 29.074 27.740 -0.040 0.000 2.391 74 C HN 0.457 nan 8.230 nan 0.000 0.540 75 T N 3.153 117.659 114.554 -0.080 0.000 2.812 75 T HA 0.482 4.832 4.350 0.000 0.000 0.282 75 T C -0.769 173.820 174.700 -0.185 0.000 0.990 75 T CA -0.265 61.740 62.100 -0.159 0.000 0.960 75 T CB 1.155 69.907 68.868 -0.194 0.000 0.948 75 T HN 0.487 nan 8.240 nan 0.000 0.438 76 L N 4.221 125.318 121.223 -0.210 0.000 2.295 76 L HA 0.632 4.972 4.340 0.000 0.000 0.285 76 L C -1.712 175.016 176.870 -0.237 0.000 1.035 76 L CA -0.474 54.297 54.840 -0.116 0.000 0.806 76 L CB 0.399 42.438 42.059 -0.033 0.000 1.214 76 L HN 0.595 nan 8.230 nan 0.000 0.426 77 Y N 4.385 124.716 120.300 0.052 0.000 2.331 77 Y HA 0.678 5.228 4.550 0.000 0.000 0.334 77 Y C -0.376 175.581 175.900 0.095 0.000 0.960 77 Y CA -0.595 57.560 58.100 0.092 0.000 1.130 77 Y CB 2.121 40.653 38.460 0.119 0.000 1.164 77 Y HN 0.475 nan 8.280 nan 0.000 0.458 78 V N 3.017 123.072 119.914 0.235 0.000 2.841 78 V HA 0.279 4.399 4.120 0.000 0.000 0.310 78 V C 0.645 176.844 176.094 0.175 0.000 1.090 78 V CA -0.197 62.205 62.300 0.170 0.000 0.930 78 V CB 2.243 34.134 31.823 0.113 0.000 1.014 78 V HN 0.919 nan 8.190 nan 0.000 0.425 79 T N 3.743 118.371 114.554 0.123 0.000 3.007 79 T HA 0.051 4.401 4.350 0.000 0.000 0.270 79 T C 0.269 175.034 174.700 0.109 0.000 1.107 79 T CA 1.370 63.537 62.100 0.110 0.000 1.118 79 T CB -0.153 68.755 68.868 0.066 0.000 0.889 79 T HN 0.629 nan 8.240 nan 0.000 0.506 80 L N 0.620 121.886 121.223 0.072 0.000 2.409 80 L HA 0.501 4.841 4.340 0.000 0.000 0.262 80 L C -0.491 176.322 176.870 -0.095 0.000 0.992 80 L CA -1.030 53.822 54.840 0.021 0.000 0.817 80 L CB 2.245 44.286 42.059 -0.029 0.000 1.350 80 L HN 0.194 nan 8.230 nan 0.000 0.411 81 E N 4.363 124.372 120.200 -0.317 0.000 2.558 81 E HA 0.061 4.412 4.350 0.000 0.000 0.255 81 E C -2.170 174.210 176.600 -0.367 0.000 0.968 81 E CA -1.108 54.803 56.400 -0.814 0.000 0.939 81 E CB 0.546 29.702 29.700 -0.908 0.000 0.921 81 E HN 0.375 nan 8.360 nan 0.000 0.477 82 P HA -0.058 nan 4.420 nan 0.000 0.265 82 P C -0.240 177.026 177.300 -0.058 0.000 1.193 82 P CA -0.338 62.706 63.100 -0.094 0.000 0.765 82 P CB 0.320 32.002 31.700 -0.030 0.000 0.823 83 C N 1.894 121.208 119.300 0.022 0.000 2.641 83 C HA 0.201 4.661 4.460 0.000 0.000 0.318 83 C C 2.115 177.137 174.990 0.053 0.000 1.490 83 C CA -0.195 58.853 59.018 0.049 0.000 2.260 83 C CB -0.620 27.200 27.740 0.134 0.000 2.103 83 C HN 0.493 nan 8.230 nan 0.000 0.641 84 V N 1.550 121.493 119.914 0.048 0.000 2.287 84 V HA -0.248 3.873 4.120 0.000 0.000 0.248 84 V C 2.365 178.492 176.094 0.055 0.000 1.053 84 V CA 2.951 65.280 62.300 0.050 0.000 1.027 84 V CB -0.919 30.927 31.823 0.039 0.000 0.646 84 V HN 0.963 nan 8.190 nan 0.000 0.447 85 M N -0.839 118.788 119.600 0.045 0.000 2.086 85 M HA -0.203 4.277 4.480 0.000 0.000 0.261 85 M C 2.258 178.610 176.300 0.087 0.000 1.067 85 M CA 2.883 58.208 55.300 0.042 0.000 1.116 85 M CB -0.485 32.108 32.600 -0.013 0.000 1.348 85 M HN 0.519 nan 8.290 nan 0.000 0.407 86 C N 0.697 120.066 119.300 0.115 0.000 2.440 86 C HA 0.031 4.491 4.460 0.000 0.000 0.278 86 C C 3.036 178.079 174.990 0.087 0.000 1.295 86 C CA 0.811 59.906 59.018 0.129 0.000 1.738 86 C CB -1.523 26.311 27.740 0.157 0.000 1.987 86 C HN 0.757 nan 8.230 nan 0.000 0.492 87 A N 1.057 123.924 122.820 0.078 0.000 1.877 87 A HA 0.030 4.350 4.320 0.000 0.000 0.216 87 A C 2.417 180.060 177.584 0.098 0.000 1.186 87 A CA 2.144 54.231 52.037 0.084 0.000 0.620 87 A CB -1.291 17.758 19.000 0.082 0.000 0.822 87 A HN 0.534 nan 8.150 nan 0.000 0.443 88 G N -1.232 107.618 108.800 0.084 0.000 2.422 88 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 88 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 88 G C 1.547 176.456 174.900 0.015 0.000 1.146 88 G CA 1.640 46.769 45.100 0.048 0.000 0.769 88 G HN 0.440 nan 8.290 nan 0.000 0.547 89 T N 1.255 115.825 114.554 0.027 0.000 2.821 89 T HA -0.019 4.332 4.350 0.000 0.000 0.267 89 T C 2.363 177.056 174.700 -0.012 0.000 1.046 89 T CA 0.786 62.880 62.100 -0.010 0.000 1.139 89 T CB -0.112 68.748 68.868 -0.013 0.000 0.871 89 T HN 0.256 nan 8.240 nan 0.000 0.454 90 I N 0.706 121.292 120.570 0.026 0.000 2.286 90 I HA -0.141 4.029 4.170 0.000 0.000 0.248 90 I C 2.398 178.543 176.117 0.047 0.000 1.115 90 I CA 0.848 62.172 61.300 0.039 0.000 1.392 90 I CB -0.324 37.721 38.000 0.076 0.000 1.065 90 I HN 0.095 nan 8.210 nan 0.000 0.418 91 V N 0.360 120.326 119.914 0.086 0.000 2.358 91 V HA -0.248 3.872 4.120 0.000 0.000 0.246 91 V C 2.367 178.455 176.094 -0.010 0.000 1.047 91 V CA 1.410 63.788 62.300 0.131 0.000 1.035 91 V CB -0.394 31.519 31.823 0.150 0.000 0.658 91 V HN 0.373 nan 8.190 nan 0.000 0.452 92 M N 0.547 120.126 119.600 -0.036 0.000 2.476 92 M HA -0.012 4.468 4.480 0.000 0.000 0.262 92 M C 2.081 178.404 176.300 0.040 0.000 1.079 92 M CA 1.479 56.753 55.300 -0.044 0.000 1.104 92 M CB -1.130 31.409 32.600 -0.102 0.000 1.409 92 M HN 0.610 nan 8.290 nan 0.000 0.467 93 S N -0.801 114.899 115.700 0.000 0.000 2.540 93 S HA 0.200 4.671 4.470 0.000 0.000 0.218 93 S C 0.729 175.274 174.600 -0.091 0.000 0.977 93 S CA -0.452 57.775 58.200 0.045 0.000 0.918 93 S CB 0.010 63.210 63.200 -0.000 0.000 0.806 93 S HN 0.509 nan 8.310 nan 0.000 0.496 94 R N 0.496 120.803 120.500 -0.321 0.000 3.422 94 R HA -0.106 4.234 4.340 0.000 0.000 0.267 94 R C -0.875 175.164 176.300 -0.434 0.000 1.074 94 R CA 0.631 56.212 56.100 -0.866 0.000 0.718 94 R CB -2.400 27.581 30.300 -0.532 0.000 1.157 94 R HN 0.541 nan 8.270 nan 0.000 0.440 95 I N 2.411 122.891 120.570 -0.151 0.000 2.533 95 I HA 0.010 4.180 4.170 0.000 0.000 0.284 95 I C -0.436 175.797 176.117 0.193 0.000 1.109 95 I CA -1.713 59.601 61.300 0.023 0.000 1.412 95 I CB 0.692 38.705 38.000 0.021 0.000 1.396 95 I HN -0.003 nan 8.210 nan 0.000 0.543 96 P HA -0.091 nan 4.420 nan 0.000 0.222 96 P C 0.281 177.609 177.300 0.047 0.000 1.153 96 P CA 1.016 64.189 63.100 0.121 0.000 0.798 96 P CB 0.460 32.200 31.700 0.067 0.000 0.796 97 R N -0.568 119.937 120.500 0.010 0.000 2.604 97 R HA 0.531 4.871 4.340 0.000 0.000 0.281 97 R C -1.903 174.349 176.300 -0.079 0.000 1.020 97 R CA -0.612 55.466 56.100 -0.036 0.000 0.899 97 R CB 2.284 32.545 30.300 -0.065 0.000 1.205 97 R HN -0.280 nan 8.270 nan 0.000 0.450 98 V N 4.270 124.147 119.914 -0.063 0.000 2.540 98 V HA 0.519 4.639 4.120 0.000 0.000 0.302 98 V C -0.829 175.212 176.094 -0.089 0.000 1.035 98 V CA -0.749 61.512 62.300 -0.064 0.000 0.873 98 V CB 2.024 33.877 31.823 0.050 0.000 0.992 98 V HN 0.519 nan 8.190 nan 0.000 0.428 99 V N 5.817 125.628 119.914 -0.171 0.000 2.443 99 V HA 0.532 4.653 4.120 0.000 0.000 0.293 99 V C -0.874 175.266 176.094 0.076 0.000 1.021 99 V CA -0.709 61.518 62.300 -0.121 0.000 0.848 99 V CB 1.282 32.960 31.823 -0.242 0.000 0.998 99 V HN 0.873 nan 8.190 nan 0.000 0.424 100 Y N 2.193 122.512 120.300 0.032 0.000 2.562 100 Y HA 0.930 5.480 4.550 0.000 0.000 0.343 100 Y C 0.779 176.722 175.900 0.072 0.000 1.025 100 Y CA -0.406 57.729 58.100 0.058 0.000 1.082 100 Y CB 1.664 40.146 38.460 0.037 0.000 1.264 100 Y HN 0.539 nan 8.280 nan 0.000 0.478 101 G N 0.917 109.898 108.800 0.300 0.000 2.632 101 G HA2 0.366 4.326 3.960 0.000 0.000 0.220 101 G HA3 0.366 4.326 3.960 0.000 0.000 0.220 101 G C 0.024 175.065 174.900 0.235 0.000 1.439 101 G CA 0.008 45.220 45.100 0.187 0.000 0.934 101 G HN 0.989 nan 8.290 nan 0.000 0.536 102 A N 0.285 123.240 122.820 0.225 0.000 2.340 102 A HA 0.523 4.843 4.320 0.000 0.000 0.268 102 A C -0.435 177.299 177.584 0.250 0.000 1.100 102 A CA -0.375 51.777 52.037 0.193 0.000 0.803 102 A CB 0.265 19.334 19.000 0.115 0.000 1.043 102 A HN 0.394 nan 8.150 nan 0.000 0.488 103 D N 0.539 121.066 120.400 0.212 0.000 2.329 103 D HA 0.318 4.958 4.640 0.000 0.000 0.246 103 D C -0.897 175.426 176.300 0.040 0.000 1.111 103 D CA 0.294 54.393 54.000 0.166 0.000 0.941 103 D CB 1.191 42.085 40.800 0.157 0.000 1.169 103 D HN 0.489 nan 8.370 nan 0.000 0.441 104 D N 0.531 120.914 120.400 -0.028 0.000 2.446 104 D HA 0.247 4.887 4.640 0.000 0.000 0.251 104 D C -2.088 174.198 176.300 -0.023 0.000 1.137 104 D CA -2.204 51.776 54.000 -0.034 0.000 0.890 104 D CB 1.626 42.386 40.800 -0.066 0.000 1.071 104 D HN -0.145 nan 8.370 nan 0.000 0.528 105 P HA -0.060 nan 4.420 nan 0.000 0.222 105 P C 1.104 178.395 177.300 -0.014 0.000 1.147 105 P CA 0.859 63.956 63.100 -0.005 0.000 0.790 105 P CB 0.480 32.180 31.700 -0.000 0.000 0.780 106 K N -0.923 119.462 120.400 -0.024 0.000 2.166 106 K HA 0.088 4.408 4.320 0.000 0.000 0.201 106 K C 1.626 178.214 176.600 -0.019 0.000 1.052 106 K CA 1.364 57.635 56.287 -0.027 0.000 0.969 106 K CB -0.288 32.185 32.500 -0.045 0.000 0.761 106 K HN 0.103 nan 8.250 nan 0.000 0.459 107 G N -0.225 108.564 108.800 -0.020 0.000 3.443 107 G HA2 0.181 4.141 3.960 0.000 0.000 0.252 107 G HA3 0.181 4.141 3.960 0.000 0.000 0.252 107 G C 0.139 175.028 174.900 -0.019 0.000 1.015 107 G CA -0.047 45.047 45.100 -0.010 0.000 0.891 107 G HN 0.309 nan 8.290 nan 0.000 0.510 108 G N -0.176 108.599 108.800 -0.042 0.000 2.313 108 G HA2 0.310 4.270 3.960 0.000 0.000 0.250 108 G HA3 0.310 4.270 3.960 0.000 0.000 0.250 108 G C 0.347 175.215 174.900 -0.053 0.000 1.281 108 G CA 0.104 45.156 45.100 -0.080 0.000 0.917 108 G HN 0.223 nan 8.290 nan 0.000 0.501 109 C N 1.875 121.144 119.300 -0.052 0.000 2.742 109 C HA 0.378 4.838 4.460 0.000 0.000 0.283 109 C C 1.477 176.461 174.990 -0.009 0.000 1.451 109 C CA -0.493 58.517 59.018 -0.014 0.000 1.785 109 C CB -0.803 26.946 27.740 0.016 0.000 2.664 109 C HN 0.632 nan 8.230 nan 0.000 0.544 110 S N 0.158 115.831 115.700 -0.045 0.000 2.711 110 S HA 0.483 4.953 4.470 0.000 0.000 0.247 110 S C 1.165 175.813 174.600 0.080 0.000 1.079 110 S CA 0.663 58.868 58.200 0.008 0.000 1.050 110 S CB 0.550 63.725 63.200 -0.041 0.000 0.885 110 S HN 0.792 nan 8.310 nan 0.000 0.498 111 G N 0.836 109.666 108.800 0.051 0.000 3.211 111 G HA2 -0.170 3.790 3.960 0.000 0.000 0.202 111 G HA3 -0.170 3.790 3.960 0.000 0.000 0.202 111 G C 0.965 175.896 174.900 0.052 0.000 1.035 111 G CA 0.297 45.445 45.100 0.081 0.000 0.846 111 G HN 0.359 nan 8.290 nan 0.000 0.464 112 S N 0.566 116.283 115.700 0.029 0.000 2.311 112 S HA 0.205 4.675 4.470 0.000 0.000 0.209 112 S C 2.173 176.778 174.600 0.009 0.000 1.029 112 S CA 1.272 59.483 58.200 0.019 0.000 0.968 112 S CB -0.416 62.787 63.200 0.004 0.000 0.946 112 S HN 0.283 nan 8.310 nan 0.000 0.450 113 L N 1.159 122.381 121.223 -0.000 0.000 2.240 113 L HA 0.242 4.582 4.340 0.000 0.000 0.211 113 L C 0.732 177.603 176.870 0.001 0.000 1.106 113 L CA 0.348 55.188 54.840 0.000 0.000 0.793 113 L CB -0.287 41.771 42.059 -0.001 0.000 0.927 113 L HN 0.469 nan 8.230 nan 0.000 0.446 114 M N -3.629 115.972 119.600 0.001 0.000 3.118 114 M HA 0.334 4.814 4.480 0.000 0.000 0.276 114 M C -1.788 174.513 176.300 0.002 0.000 1.099 114 M CA -0.765 54.534 55.300 -0.003 0.000 0.802 114 M CB 1.692 34.290 32.600 -0.004 0.000 1.618 114 M HN -0.305 nan 8.290 nan 0.000 0.535 115 N N 1.187 119.882 118.700 -0.008 0.000 2.746 115 N HA 0.480 5.220 4.740 0.000 0.000 0.250 115 N C -0.538 174.964 175.510 -0.013 0.000 1.146 115 N CA -0.397 52.655 53.050 0.004 0.000 0.828 115 N CB 0.897 39.389 38.487 0.007 0.000 1.158 115 N HN 0.875 nan 8.380 nan 0.000 0.519 116 L N 1.972 123.213 121.223 0.029 0.000 2.551 116 L HA 0.065 4.405 4.340 0.000 0.000 0.228 116 L C 1.421 178.369 176.870 0.131 0.000 1.153 116 L CA 0.703 55.589 54.840 0.078 0.000 0.851 116 L CB 0.067 42.241 42.059 0.192 0.000 0.959 116 L HN 0.469 nan 8.230 nan 0.000 0.451 117 L N -1.010 120.267 121.223 0.089 0.000 2.592 117 L HA 0.030 4.370 4.340 0.000 0.000 0.227 117 L C 0.802 177.696 176.870 0.040 0.000 1.127 117 L CA 0.374 55.277 54.840 0.105 0.000 0.884 117 L CB 0.031 42.149 42.059 0.098 0.000 1.065 117 L HN 0.287 nan 8.230 nan 0.000 0.457 118 Q N 0.162 119.953 119.800 -0.015 0.000 2.506 118 Q HA 0.185 4.525 4.340 0.000 0.000 0.380 118 Q C -0.637 175.288 176.000 -0.124 0.000 0.867 118 Q CA -0.199 55.572 55.803 -0.054 0.000 1.093 118 Q CB 1.127 29.843 28.738 -0.036 0.000 1.388 118 Q HN 0.046 nan 8.270 nan 0.000 0.400 119 Q N -0.111 119.565 119.800 -0.207 0.000 2.331 119 Q HA 0.265 4.605 4.340 0.000 0.000 0.257 119 Q C 0.469 176.320 176.000 -0.249 0.000 0.957 119 Q CA 0.157 55.706 55.803 -0.422 0.000 0.923 119 Q CB 1.157 29.167 28.738 -1.213 0.000 1.212 119 Q HN 0.226 nan 8.270 nan 0.000 0.443 120 S N 3.058 118.654 115.700 -0.174 0.000 2.400 120 S HA -0.105 4.365 4.470 0.000 0.000 0.232 120 S C 0.925 175.503 174.600 -0.037 0.000 1.025 120 S CA 1.111 59.262 58.200 -0.081 0.000 0.993 120 S CB 0.034 63.196 63.200 -0.064 0.000 0.808 120 S HN 0.634 nan 8.310 nan 0.000 0.478 121 N N 0.269 118.929 118.700 -0.067 0.000 2.467 121 N HA 0.116 4.856 4.740 0.000 0.000 0.184 121 N C -0.331 175.346 175.510 0.278 0.000 1.106 121 N CA 0.412 53.500 53.050 0.063 0.000 0.892 121 N CB -0.012 38.508 38.487 0.056 0.000 0.969 121 N HN 0.248 nan 8.380 nan 0.000 0.454 122 F N 1.848 121.812 119.950 0.024 0.000 2.370 122 F HA 0.164 4.691 4.527 -0.000 0.000 0.324 122 F C 1.759 177.589 175.800 0.051 0.000 1.116 122 F CA -1.604 56.420 58.000 0.041 0.000 1.123 122 F CB 0.312 39.343 39.000 0.051 0.000 1.238 122 F HN 0.034 nan 8.300 nan 0.000 0.536 123 N N 0.754 119.601 118.700 0.246 0.000 2.449 123 N HA -0.099 4.641 4.740 0.000 0.000 0.191 123 N C -0.298 175.351 175.510 0.232 0.000 1.161 123 N CA 0.614 53.771 53.050 0.179 0.000 0.863 123 N CB -0.315 38.249 38.487 0.128 0.000 0.980 123 N HN 0.641 nan 8.380 nan 0.000 0.458 124 H N -0.464 118.696 119.070 0.150 0.000 3.086 124 H HA 0.439 4.995 4.556 0.000 0.000 0.353 124 H C -1.259 174.154 175.328 0.141 0.000 1.134 124 H CA -0.548 55.571 56.048 0.119 0.000 1.248 124 H CB 1.685 31.506 29.762 0.098 0.000 1.878 124 H HN 0.023 nan 8.280 nan 0.000 0.527 125 R N 2.067 122.228 120.500 -0.565 0.000 2.725 125 R HA 0.755 5.095 4.340 0.000 0.000 0.277 125 R C -1.286 174.742 176.300 -0.454 0.000 0.987 125 R CA -0.833 55.080 56.100 -0.312 0.000 0.901 125 R CB 2.551 32.762 30.300 -0.148 0.000 1.207 125 R HN 0.572 nan 8.270 nan 0.000 0.463 126 A N 2.385 125.114 122.820 -0.152 0.000 2.423 126 A HA 0.599 4.919 4.320 0.000 0.000 0.304 126 A C -0.726 176.843 177.584 -0.026 0.000 1.104 126 A CA -0.758 51.243 52.037 -0.061 0.000 0.757 126 A CB 1.037 20.084 19.000 0.079 0.000 1.313 126 A HN 0.470 nan 8.150 nan 0.000 0.423 127 I N 1.483 122.041 120.570 -0.019 0.000 2.496 127 I HA 0.257 4.427 4.170 0.000 0.000 0.285 127 I C -0.315 175.799 176.117 -0.005 0.000 1.080 127 I CA 0.132 61.421 61.300 -0.017 0.000 1.404 127 I CB 0.801 38.788 38.000 -0.022 0.000 1.403 127 I HN 0.245 nan 8.210 nan 0.000 0.539 128 V N 6.152 126.067 119.914 0.001 0.000 2.407 128 V HA 0.385 4.506 4.120 0.000 0.000 0.291 128 V C -0.464 175.603 176.094 -0.046 0.000 1.018 128 V CA -0.805 61.505 62.300 0.017 0.000 0.842 128 V CB 1.995 33.871 31.823 0.089 0.000 0.996 128 V HN 0.590 nan 8.190 nan 0.000 0.426 129 D N 4.378 124.715 120.400 -0.104 0.000 2.362 129 D HA 0.541 5.181 4.640 0.000 0.000 0.247 129 D C -0.343 175.733 176.300 -0.373 0.000 1.050 129 D CA -0.431 53.471 54.000 -0.165 0.000 0.839 129 D CB 2.786 43.529 40.800 -0.095 0.000 1.283 129 D HN 0.704 nan 8.370 nan 0.000 0.477 130 K N -0.881 119.245 120.400 -0.457 0.000 2.352 130 K HA 0.700 5.020 4.320 0.000 0.000 0.240 130 K C 0.689 177.096 176.600 -0.321 0.000 1.017 130 K CA -0.907 54.924 56.287 -0.759 0.000 0.851 130 K CB 2.043 33.942 32.500 -1.001 0.000 1.261 130 K HN 0.387 nan 8.250 nan 0.000 0.451 131 G N -0.408 108.257 108.800 -0.225 0.000 2.217 131 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 131 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 131 G C -0.070 174.822 174.900 -0.014 0.000 0.990 131 G CA 0.030 45.090 45.100 -0.066 0.000 0.627 131 G HN 0.450 nan 8.290 nan 0.000 0.522 132 V N 2.925 122.836 119.914 -0.005 0.000 2.458 132 V HA 0.292 4.412 4.120 0.000 0.000 0.287 132 V C 1.843 177.971 176.094 0.057 0.000 1.009 132 V CA 1.000 63.327 62.300 0.045 0.000 1.091 132 V CB 0.540 32.422 31.823 0.099 0.000 0.960 132 V HN 0.762 nan 8.190 nan 0.000 0.476 133 L N 2.840 124.088 121.223 0.041 0.000 3.737 133 L HA -0.300 4.040 4.340 0.000 0.000 0.418 133 L C 2.058 178.955 176.870 0.045 0.000 1.216 133 L CA 1.071 55.932 54.840 0.036 0.000 0.915 133 L CB -1.161 40.918 42.059 0.033 0.000 1.834 133 L HN 0.838 nan 8.230 nan 0.000 0.943 134 K N 0.772 121.199 120.400 0.045 0.000 2.034 134 K HA -0.277 4.043 4.320 0.000 0.000 0.214 134 K C 1.578 178.210 176.600 0.052 0.000 1.051 134 K CA 2.417 58.738 56.287 0.055 0.000 0.931 134 K CB 0.109 32.635 32.500 0.044 0.000 0.715 134 K HN 0.434 nan 8.250 nan 0.000 0.446 135 E N 0.366 120.590 120.200 0.040 0.000 2.038 135 E HA -0.178 4.172 4.350 0.000 0.000 0.195 135 E C 1.928 178.550 176.600 0.037 0.000 1.000 135 E CA 1.660 58.082 56.400 0.036 0.000 0.803 135 E CB -0.462 29.254 29.700 0.027 0.000 0.750 135 E HN 0.492 nan 8.360 nan 0.000 0.448 136 A N 0.217 123.056 122.820 0.032 0.000 1.933 136 A HA -0.212 4.108 4.320 0.000 0.000 0.218 136 A C 2.437 180.044 177.584 0.037 0.000 1.175 136 A CA 1.517 53.571 52.037 0.029 0.000 0.628 136 A CB -0.980 18.031 19.000 0.018 0.000 0.814 136 A HN 0.415 nan 8.150 nan 0.000 0.444 137 C N -1.434 117.894 119.300 0.047 0.000 2.446 137 C HA -0.040 4.420 4.460 0.000 0.000 0.277 137 C C 3.300 178.326 174.990 0.060 0.000 1.275 137 C CA 1.323 60.374 59.018 0.056 0.000 1.727 137 C CB -1.073 26.713 27.740 0.076 0.000 2.010 137 C HN 0.680 nan 8.230 nan 0.000 0.486 138 S N 0.131 115.871 115.700 0.065 0.000 2.355 138 S HA -0.167 4.303 4.470 0.000 0.000 0.222 138 S C 1.892 176.538 174.600 0.077 0.000 1.031 138 S CA 2.295 60.538 58.200 0.072 0.000 0.993 138 S CB -0.511 62.729 63.200 0.066 0.000 0.859 138 S HN 0.670 nan 8.310 nan 0.000 0.453 139 T N 3.240 117.832 114.554 0.064 0.000 2.665 139 T HA -0.097 4.253 4.350 0.000 0.000 0.268 139 T C 1.726 176.472 174.700 0.077 0.000 1.035 139 T CA 1.687 63.825 62.100 0.064 0.000 1.151 139 T CB -0.615 68.280 68.868 0.046 0.000 0.862 139 T HN 0.329 nan 8.240 nan 0.000 0.438 140 L N 0.282 121.544 121.223 0.064 0.000 2.021 140 L HA -0.178 4.162 4.340 0.000 0.000 0.215 140 L C 2.535 179.468 176.870 0.105 0.000 1.074 140 L CA 1.460 56.338 54.840 0.064 0.000 0.760 140 L CB -0.674 41.403 42.059 0.030 0.000 0.889 140 L HN 0.293 nan 8.230 nan 0.000 0.433 141 L N -0.829 120.466 121.223 0.119 0.000 2.027 141 L HA -0.194 4.146 4.340 0.000 0.000 0.206 141 L C 2.992 180.067 176.870 0.341 0.000 1.074 141 L CA 1.820 56.791 54.840 0.217 0.000 0.745 141 L CB -1.448 40.743 42.059 0.219 0.000 0.898 141 L HN 0.411 nan 8.230 nan 0.000 0.433 142 T N -1.262 113.431 114.554 0.233 0.000 2.720 142 T HA -0.243 4.107 4.350 0.000 0.000 0.268 142 T C 1.905 176.718 174.700 0.189 0.000 1.037 142 T CA 2.613 64.837 62.100 0.206 0.000 1.144 142 T CB -0.759 68.183 68.868 0.123 0.000 0.864 142 T HN 0.215 nan 8.240 nan 0.000 0.444 143 T N 0.475 115.117 114.554 0.146 0.000 2.737 143 T HA 0.038 4.388 4.350 0.000 0.000 0.265 143 T C 1.672 176.426 174.700 0.090 0.000 1.038 143 T CA 1.265 63.424 62.100 0.098 0.000 1.144 143 T CB -0.448 68.464 68.868 0.074 0.000 0.866 143 T HN 0.519 nan 8.240 nan 0.000 0.434 144 F N 1.305 121.230 119.950 -0.043 0.000 2.065 144 F HA -0.148 4.380 4.527 0.001 0.000 0.298 144 F C 1.692 177.372 175.800 -0.201 0.000 1.112 144 F CA 1.455 59.352 58.000 -0.171 0.000 1.212 144 F CB -0.501 38.310 39.000 -0.316 0.000 0.975 144 F HN 0.100 nan 8.300 nan 0.000 0.476 145 F N 0.811 120.851 119.950 0.150 0.000 2.407 145 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 145 F C 2.521 178.288 175.800 -0.055 0.000 1.097 145 F CA 1.531 59.547 58.000 0.028 0.000 1.422 145 F CB -1.309 37.784 39.000 0.156 0.000 1.067 145 F HN 0.033 nan 8.300 nan 0.000 0.539 146 K N 0.268 120.736 120.400 0.113 0.000 2.031 146 K HA -0.092 4.228 4.320 0.000 0.000 0.205 146 K C 1.786 178.369 176.600 -0.028 0.000 1.049 146 K CA 1.685 58.003 56.287 0.051 0.000 0.939 146 K CB -1.141 31.388 32.500 0.048 0.000 0.717 146 K HN 0.235 nan 8.250 nan 0.000 0.438 147 N N 0.598 119.242 118.700 -0.094 0.000 2.188 147 N HA -0.055 4.685 4.740 0.000 0.000 0.184 147 N C 1.788 177.178 175.510 -0.200 0.000 1.018 147 N CA 1.211 54.177 53.050 -0.139 0.000 0.858 147 N CB -0.187 38.201 38.487 -0.164 0.000 0.989 147 N HN 0.400 nan 8.380 nan 0.000 0.426 148 L N 1.172 122.198 121.223 -0.329 0.000 2.017 148 L HA -0.148 4.192 4.340 0.000 0.000 0.208 148 L C 2.336 179.130 176.870 -0.126 0.000 1.073 148 L CA 1.358 55.997 54.840 -0.335 0.000 0.745 148 L CB -0.027 41.733 42.059 -0.498 0.000 0.894 148 L HN 0.103 nan 8.230 nan 0.000 0.432 149 R N -0.446 120.025 120.500 -0.049 0.000 2.075 149 R HA -0.116 4.224 4.340 0.000 0.000 0.232 149 R C 2.330 178.617 176.300 -0.022 0.000 1.126 149 R CA 1.304 57.401 56.100 -0.004 0.000 0.963 149 R CB -0.529 29.789 30.300 0.029 0.000 0.858 149 R HN 0.449 nan 8.270 nan 0.000 0.435 150 A N 1.412 124.212 122.820 -0.034 0.000 1.933 150 A HA -0.155 4.165 4.320 0.000 0.000 0.218 150 A C 1.227 178.788 177.584 -0.039 0.000 1.175 150 A CA 0.939 52.958 52.037 -0.031 0.000 0.628 150 A CB -0.620 18.360 19.000 -0.033 0.000 0.814 150 A HN 0.300 nan 8.150 nan 0.000 0.444 151 N N 0.000 118.663 118.700 -0.062 0.000 1.763 151 N HA 0.000 4.740 4.740 0.000 0.000 0.220 151 N CA 0.000 53.011 53.050 -0.064 0.000 0.885 151 N CB 0.000 38.425 38.487 -0.104 0.000 1.341 151 N HN 0.000 nan 8.380 nan 0.000 0.667