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 3e1d_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRLNTLSPAE GSKKAGKRLG RGIGSGLGKT GGRGHKGQKS RSGGGVRRGF DATA SEQUENCE EGGQMPLYRR LPKFGFTSRK AAITAEIRLS DLAKVEGGVV DLNTLKAANI DATA SEQUENCE IGIQIEFAKV ILAGEVTTPV TVRGLRVTKG ARAAIEAAGG KIEE 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 R N 4.563 125.063 120.500 0.000 0.000 2.210 2 R HA 0.662 5.003 4.340 0.001 0.000 0.338 2 R C -0.881 175.419 176.300 0.000 0.000 1.062 2 R CA -0.305 55.796 56.100 0.000 0.000 0.902 2 R CB 0.487 30.787 30.300 0.000 0.000 1.050 2 R HN 0.871 nan 8.270 nan 0.000 0.461 3 L N 2.810 124.033 121.223 0.000 0.000 2.505 3 L HA 0.113 4.453 4.340 0.001 0.000 0.226 3 L C 1.581 178.452 176.870 0.000 0.000 1.211 3 L CA -0.371 54.469 54.840 0.000 0.000 0.828 3 L CB 0.214 42.273 42.059 0.000 0.000 1.331 3 L HN 0.681 nan 8.230 nan 0.000 0.513 4 N N -0.511 118.189 118.700 0.000 0.000 2.513 4 N HA -0.166 4.575 4.740 0.001 0.000 0.187 4 N C 1.391 176.901 175.510 0.000 0.000 1.056 4 N CA 0.992 54.042 53.050 0.000 0.000 0.907 4 N CB 0.052 38.539 38.487 0.000 0.000 0.954 4 N HN 0.575 nan 8.380 nan 0.000 0.445 5 T N -0.168 114.386 114.554 0.000 0.000 3.155 5 T HA 0.044 4.394 4.350 0.001 0.000 0.264 5 T C 0.808 175.508 174.700 0.000 0.000 1.160 5 T CA 0.455 62.555 62.100 0.000 0.000 1.075 5 T CB -0.474 68.394 68.868 0.000 0.000 0.921 5 T HN 0.420 nan 8.240 nan 0.000 0.533 6 L N 0.376 121.599 121.223 0.000 0.000 4.496 6 L HA -0.162 4.179 4.340 0.001 0.000 0.419 6 L C 0.283 177.153 176.870 0.000 0.000 1.139 6 L CA 0.334 55.174 54.840 0.000 0.000 0.975 6 L CB -2.489 39.571 42.059 0.000 0.000 2.099 6 L HN 0.300 nan 8.230 nan 0.000 0.818 7 S N -1.145 114.555 115.700 0.000 0.000 2.546 7 S HA 0.700 5.170 4.470 0.001 0.000 0.274 7 S C -1.385 173.215 174.600 0.000 0.000 1.121 7 S CA -0.522 57.678 58.200 0.000 0.000 0.887 7 S CB 1.977 65.177 63.200 0.000 0.000 1.094 7 S HN 0.048 nan 8.310 nan 0.000 0.474 8 P HA 0.089 nan 4.420 nan 0.000 0.221 8 P C 1.108 178.408 177.300 0.000 0.000 1.150 8 P CA 1.704 64.804 63.100 0.000 0.000 0.800 8 P CB -0.156 31.544 31.700 0.000 0.000 0.787 9 A N 1.186 124.006 122.820 0.000 0.000 1.691 9 A HA -0.331 3.989 4.320 0.001 0.000 0.227 9 A C 1.553 179.137 177.584 0.000 0.000 0.423 9 A CA 2.030 54.068 52.037 0.000 0.000 1.102 9 A CB -2.676 16.324 19.000 0.000 0.000 1.455 9 A HN 0.550 nan 8.150 nan 0.000 0.714 10 E N 1.586 121.786 120.200 0.000 0.000 2.401 10 E HA 0.314 4.665 4.350 0.001 0.000 0.203 10 E C 0.970 177.570 176.600 0.000 0.000 1.229 10 E CA 0.702 57.102 56.400 0.000 0.000 1.000 10 E CB -0.848 28.852 29.700 0.000 0.000 1.052 10 E HN 0.993 nan 8.360 nan 0.000 0.497 11 G N 0.790 109.590 108.800 0.000 0.000 3.182 11 G HA2 0.265 4.225 3.960 0.001 0.000 0.167 11 G HA3 0.265 4.225 3.960 0.001 0.000 0.167 11 G C -0.339 174.561 174.900 0.000 0.000 1.537 11 G CA -0.125 44.975 45.100 0.000 0.000 1.046 11 G HN 0.432 nan 8.290 nan 0.000 0.580 12 S N -1.664 114.036 115.700 0.000 0.000 3.153 12 S HA -0.138 4.332 4.470 0.001 0.000 0.856 12 S C 0.844 175.444 174.600 0.000 0.000 1.042 12 S CA 0.583 58.783 58.200 0.000 0.000 1.234 12 S CB -0.303 62.897 63.200 0.000 0.000 0.879 12 S HN 0.600 nan 8.310 nan 0.000 0.260 13 K N 2.747 123.147 120.400 0.000 0.000 2.664 13 K HA -0.004 4.316 4.320 0.001 0.000 0.193 13 K C 0.698 177.298 176.600 0.001 0.000 1.028 13 K CA 0.484 56.771 56.287 0.001 0.000 1.005 13 K CB -0.351 32.149 32.500 0.001 0.000 0.815 13 K HN 0.547 nan 8.250 nan 0.000 0.496 14 K N 0.324 120.724 120.400 0.001 0.000 2.466 14 K HA -0.077 4.243 4.320 0.001 0.000 0.278 14 K C 0.769 177.369 176.600 0.001 0.000 1.048 14 K CA 0.160 56.447 56.287 0.001 0.000 1.088 14 K CB 0.471 32.971 32.500 0.001 0.000 0.884 14 K HN 0.061 nan 8.250 nan 0.000 0.478 15 A N 2.573 125.393 122.820 0.001 0.000 2.551 15 A HA 0.348 4.669 4.320 0.001 0.000 0.252 15 A C 0.940 178.525 177.584 0.001 0.000 1.199 15 A CA 0.435 52.473 52.037 0.001 0.000 0.972 15 A CB 0.665 19.666 19.000 0.001 0.000 1.153 15 A HN 0.840 nan 8.150 nan 0.000 0.559 16 G N -0.289 108.511 108.800 0.001 0.000 2.363 16 G HA2 0.042 4.002 3.960 0.001 0.000 0.213 16 G HA3 0.042 4.002 3.960 0.001 0.000 0.213 16 G C 0.426 175.326 174.900 0.001 0.000 1.028 16 G CA 0.308 45.408 45.100 0.001 0.000 0.822 16 G HN 0.326 nan 8.290 nan 0.000 0.536 17 K N -1.400 119.000 120.400 0.001 0.000 3.776 17 K HA -0.291 4.029 4.320 0.001 0.000 0.312 17 K C 0.986 177.587 176.600 0.001 0.000 0.804 17 K CA 2.398 58.685 56.287 0.001 0.000 1.326 17 K CB -0.763 31.738 32.500 0.001 0.000 1.475 17 K HN 1.143 nan 8.250 nan 0.000 0.460 18 R N 0.610 121.110 120.500 0.001 0.000 2.522 18 R HA 0.512 4.853 4.340 0.001 0.000 0.283 18 R C -1.511 174.790 176.300 0.001 0.000 1.074 18 R CA -0.801 55.300 56.100 0.001 0.000 0.925 18 R CB 0.585 30.885 30.300 0.001 0.000 1.205 18 R HN 0.164 nan 8.270 nan 0.000 0.436 19 L N 2.877 124.101 121.223 0.001 0.000 2.669 19 L HA 0.477 4.817 4.340 0.001 0.000 0.273 19 L C 0.086 176.957 176.870 0.001 0.000 1.441 19 L CA 0.072 54.913 54.840 0.001 0.000 0.745 19 L CB 1.220 43.279 42.059 0.001 0.000 1.044 19 L HN 1.000 nan 8.230 nan 0.000 0.523 20 G N 0.055 108.856 108.800 0.001 0.000 2.828 20 G HA2 0.255 4.215 3.960 0.001 0.000 0.201 20 G HA3 0.255 4.215 3.960 0.001 0.000 0.201 20 G C 0.477 175.377 174.900 0.001 0.000 1.102 20 G CA -0.051 45.050 45.100 0.001 0.000 0.815 20 G HN 0.282 nan 8.290 nan 0.000 0.590 21 R N -1.292 119.208 120.500 0.001 0.000 2.846 21 R HA 0.485 4.825 4.340 0.001 0.000 0.263 21 R C -0.029 176.271 176.300 0.001 0.000 1.080 21 R CA -0.454 55.647 56.100 0.001 0.000 0.961 21 R CB 1.003 31.303 30.300 0.001 0.000 1.231 21 R HN 0.216 nan 8.270 nan 0.000 0.465 22 G N 2.915 111.716 108.800 0.001 0.000 2.842 22 G HA2 -0.145 3.816 3.960 0.001 0.000 0.309 22 G HA3 -0.145 3.816 3.960 0.001 0.000 0.309 22 G C 0.358 175.259 174.900 0.001 0.000 0.380 22 G CA 0.153 45.254 45.100 0.001 0.000 1.225 22 G HN 0.268 nan 8.290 nan 0.000 0.204 23 I N 2.478 123.048 120.570 0.000 0.000 2.818 23 I HA 0.142 4.312 4.170 0.001 0.000 0.285 23 I C 1.452 177.569 176.117 -0.000 0.000 1.160 23 I CA 1.787 63.087 61.300 0.000 0.000 1.370 23 I CB -1.398 36.602 38.000 -0.000 0.000 1.440 23 I HN 0.931 nan 8.210 nan 0.000 0.555 24 G N 5.902 114.702 108.800 -0.000 0.000 2.642 24 G HA2 -0.231 3.729 3.960 0.001 0.000 0.231 24 G HA3 -0.231 3.729 3.960 0.001 0.000 0.231 24 G C 0.495 175.395 174.900 -0.001 0.000 1.338 24 G CA -0.026 45.074 45.100 -0.001 0.000 0.883 24 G HN 0.476 nan 8.290 nan 0.000 0.570 25 S N 0.262 115.961 115.700 -0.002 0.000 2.524 25 S HA 0.402 4.872 4.470 0.001 0.000 0.216 25 S C 1.903 176.501 174.600 -0.003 0.000 0.987 25 S CA 1.517 59.716 58.200 -0.002 0.000 0.909 25 S CB 0.402 63.600 63.200 -0.002 0.000 0.781 25 S HN 2.559 nan 8.310 nan 0.000 0.521 26 G N 1.222 110.020 108.800 -0.004 0.000 2.163 26 G HA2 -0.180 3.780 3.960 0.001 0.000 0.213 26 G HA3 -0.180 3.780 3.960 0.001 0.000 0.213 26 G C 0.027 174.920 174.900 -0.010 0.000 0.991 26 G CA -0.477 44.620 45.100 -0.005 0.000 0.653 26 G HN 0.432 nan 8.290 nan 0.000 0.518 27 L N 1.677 122.892 121.223 -0.014 0.000 2.423 27 L HA 0.556 4.896 4.340 0.001 0.000 0.249 27 L C 0.962 177.821 176.870 -0.018 0.000 1.276 27 L CA 0.430 55.257 54.840 -0.021 0.000 1.199 27 L CB 0.352 42.396 42.059 -0.025 0.000 1.407 27 L HN 0.309 nan 8.230 nan 0.000 0.410 28 G N 0.557 109.347 108.800 -0.016 0.000 2.704 28 G HA2 0.242 4.202 3.960 0.001 0.000 0.279 28 G HA3 0.242 4.202 3.960 0.001 0.000 0.279 28 G C 0.231 175.124 174.900 -0.013 0.000 1.510 28 G CA -0.469 44.623 45.100 -0.013 0.000 1.144 28 G HN 0.299 nan 8.290 nan 0.000 0.564 29 K N 0.293 120.685 120.400 -0.015 0.000 2.026 29 K HA -0.008 4.312 4.320 0.001 0.000 0.208 29 K C 1.598 178.181 176.600 -0.028 0.000 1.048 29 K CA 1.760 58.036 56.287 -0.019 0.000 0.929 29 K CB 0.035 32.525 32.500 -0.017 0.000 0.713 29 K HN 0.647 nan 8.250 nan 0.000 0.439 30 T N -2.762 111.771 114.554 -0.034 0.000 2.888 30 T HA 0.689 5.040 4.350 0.001 0.000 0.288 30 T C 0.076 174.750 174.700 -0.044 0.000 1.063 30 T CA -0.847 61.221 62.100 -0.053 0.000 1.010 30 T CB 2.202 71.026 68.868 -0.073 0.000 1.214 30 T HN 0.157 nan 8.240 nan 0.000 0.533 31 G N -1.545 107.220 108.800 -0.059 0.000 2.866 31 G HA2 0.585 4.546 3.960 0.001 0.000 0.289 31 G HA3 0.585 4.546 3.960 0.001 0.000 0.289 31 G C 0.222 175.112 174.900 -0.017 0.000 1.396 31 G CA -0.484 44.597 45.100 -0.031 0.000 0.848 31 G HN 1.110 nan 8.290 nan 0.000 0.515 32 G N -0.866 107.939 108.800 0.008 0.000 3.277 32 G HA2 0.233 4.194 3.960 0.001 0.000 0.243 32 G HA3 0.233 4.194 3.960 0.001 0.000 0.243 32 G C 0.514 175.440 174.900 0.044 0.000 1.107 32 G CA -0.331 44.788 45.100 0.032 0.000 0.771 32 G HN 0.366 nan 8.290 nan 0.000 0.544 33 R N 0.984 121.506 120.500 0.037 0.000 2.204 33 R HA 0.466 4.807 4.340 0.001 0.000 0.341 33 R C 1.176 177.516 176.300 0.067 0.000 1.035 33 R CA 0.423 56.547 56.100 0.040 0.000 0.887 33 R CB 0.968 31.282 30.300 0.022 0.000 1.114 33 R HN 0.278 nan 8.270 nan 0.000 0.473 34 G N 2.123 110.973 108.800 0.084 0.000 2.611 34 G HA2 -0.340 3.620 3.960 0.001 0.000 0.301 34 G HA3 -0.340 3.620 3.960 0.001 0.000 0.301 34 G C -0.486 174.568 174.900 0.255 0.000 1.233 34 G CA 0.043 45.206 45.100 0.105 0.000 0.993 34 G HN 0.692 nan 8.290 nan 0.000 0.553 35 H N 1.498 120.568 119.070 -0.000 0.000 2.448 35 H HA 0.383 4.939 4.556 0.000 0.000 0.237 35 H C -0.048 175.280 175.328 0.000 0.000 1.391 35 H CA -0.515 55.533 56.048 -0.000 0.000 1.477 35 H CB 0.253 30.014 29.762 -0.000 0.000 1.520 35 H HN 0.465 nan 8.280 nan 0.000 0.502 36 K N 1.601 122.015 120.400 0.023 0.000 2.395 36 K HA 0.343 4.664 4.320 0.001 0.000 0.283 36 K C 0.925 177.515 176.600 -0.017 0.000 1.068 36 K CA 0.655 56.944 56.287 0.003 0.000 1.039 36 K CB 0.358 32.854 32.500 -0.006 0.000 0.924 36 K HN 0.821 nan 8.250 nan 0.000 0.468 37 G N 2.622 111.422 108.800 -0.000 0.000 2.568 37 G HA2 -0.264 3.696 3.960 0.001 0.000 0.222 37 G HA3 -0.264 3.696 3.960 0.001 0.000 0.222 37 G C -0.844 174.052 174.900 -0.006 0.000 1.321 37 G CA -0.746 44.350 45.100 -0.007 0.000 0.893 37 G HN 0.585 nan 8.290 nan 0.000 0.569 38 Q N 0.830 120.622 119.800 -0.012 0.000 2.299 38 Q HA 0.533 4.873 4.340 0.001 0.000 0.246 38 Q C 0.474 176.473 176.000 -0.002 0.000 0.935 38 Q CA 0.331 56.126 55.803 -0.013 0.000 0.887 38 Q CB 0.977 29.705 28.738 -0.017 0.000 1.223 38 Q HN 0.716 nan 8.270 nan 0.000 0.439 39 K N -0.060 120.339 120.400 -0.001 0.000 1.048 39 K HA -0.155 4.165 4.320 0.001 0.000 0.812 39 K C -0.518 176.085 176.600 0.005 0.000 2.054 39 K CA 0.281 56.570 56.287 0.003 0.000 1.365 39 K CB -1.094 31.408 32.500 0.003 0.000 2.563 39 K HN 0.559 nan 8.250 nan 0.000 0.280 40 S N 1.798 117.502 115.700 0.006 0.000 3.864 40 S HA 0.113 4.583 4.470 0.001 0.000 0.202 40 S C 0.463 175.067 174.600 0.007 0.000 1.402 40 S CA 0.873 59.076 58.200 0.006 0.000 1.072 40 S CB -0.357 62.846 63.200 0.005 0.000 1.383 40 S HN 0.493 nan 8.310 nan 0.000 0.458 41 R N -0.235 120.271 120.500 0.010 0.000 3.928 41 R HA -0.188 4.152 4.340 0.001 0.000 0.417 41 R C 1.434 177.743 176.300 0.014 0.000 0.647 41 R CA 1.926 58.034 56.100 0.014 0.000 1.610 41 R CB -1.888 28.419 30.300 0.013 0.000 2.164 41 R HN 0.422 nan 8.270 nan 0.000 0.406 42 S N -2.768 112.938 115.700 0.011 0.000 3.113 42 S HA 0.401 4.871 4.470 0.001 0.000 0.265 42 S C 0.535 175.140 174.600 0.008 0.000 1.079 42 S CA 0.139 58.345 58.200 0.010 0.000 0.892 42 S CB 1.108 64.314 63.200 0.009 0.000 0.880 42 S HN 0.554 nan 8.310 nan 0.000 0.444 43 G N -0.157 108.648 108.800 0.007 0.000 2.938 43 G HA2 0.605 4.565 3.960 0.001 0.000 0.258 43 G HA3 0.605 4.565 3.960 0.001 0.000 0.258 43 G C 0.562 175.466 174.900 0.007 0.000 1.356 43 G CA -0.005 45.099 45.100 0.007 0.000 1.052 43 G HN 0.930 nan 8.290 nan 0.000 0.550 44 G N -1.284 107.521 108.800 0.008 0.000 2.547 44 G HA2 0.398 4.359 3.960 0.001 0.000 0.271 44 G HA3 0.398 4.359 3.960 0.001 0.000 0.271 44 G C 1.242 176.148 174.900 0.010 0.000 1.209 44 G CA 1.154 46.261 45.100 0.011 0.000 0.959 44 G HN 2.852 nan 8.290 nan 0.000 0.563 45 G N -3.230 105.578 108.800 0.012 0.000 2.484 45 G HA2 0.162 4.122 3.960 0.001 0.000 0.225 45 G HA3 0.162 4.122 3.960 0.001 0.000 0.225 45 G C 0.858 175.767 174.900 0.014 0.000 1.250 45 G CA 1.759 46.865 45.100 0.011 0.000 0.926 45 G HN 2.229 nan 8.290 nan 0.000 0.581 46 V N 1.196 121.111 119.914 0.002 0.000 3.408 46 V HA 0.390 4.510 4.120 0.001 0.000 0.263 46 V C 0.664 176.750 176.094 -0.013 0.000 1.503 46 V CA 1.705 64.000 62.300 -0.008 0.000 1.046 46 V CB 0.198 32.013 31.823 -0.014 0.000 0.851 46 V HN 1.222 nan 8.190 nan 0.000 0.435 47 R N -0.063 120.425 120.500 -0.019 0.000 2.807 47 R HA 0.516 4.856 4.340 0.001 0.000 0.276 47 R C 0.106 176.407 176.300 0.001 0.000 0.979 47 R CA -0.643 55.445 56.100 -0.020 0.000 0.928 47 R CB 1.196 31.471 30.300 -0.040 0.000 1.191 47 R HN -0.073 nan 8.270 nan 0.000 0.471 48 R N 0.462 120.967 120.500 0.008 0.000 2.193 48 R HA 0.172 4.512 4.340 0.001 0.000 0.213 48 R C 0.828 177.158 176.300 0.050 0.000 1.055 48 R CA 1.373 57.489 56.100 0.026 0.000 0.995 48 R CB -0.026 30.283 30.300 0.016 0.000 0.893 48 R HN 0.788 nan 8.270 nan 0.000 0.459 49 G N -0.293 108.542 108.800 0.058 0.000 2.716 49 G HA2 0.548 4.508 3.960 0.001 0.000 0.333 49 G HA3 0.548 4.508 3.960 0.001 0.000 0.333 49 G C -1.139 173.888 174.900 0.212 0.000 1.168 49 G CA -0.270 44.893 45.100 0.104 0.000 1.064 49 G HN 0.123 nan 8.290 nan 0.000 0.479 50 F N 0.495 120.451 119.950 0.011 0.000 2.923 50 F HA 0.279 4.806 4.527 0.000 0.000 0.323 50 F C 1.483 177.295 175.800 0.019 0.000 1.189 50 F CA -1.139 56.870 58.000 0.015 0.000 0.930 50 F CB 1.595 40.604 39.000 0.016 0.000 1.414 50 F HN 0.526 nan 8.300 nan 0.000 0.496 51 E N 0.778 120.804 120.200 -0.290 0.000 2.268 51 E HA 0.145 4.495 4.350 0.001 0.000 0.195 51 E C 1.025 177.554 176.600 -0.117 0.000 0.995 51 E CA 0.811 57.031 56.400 -0.299 0.000 0.836 51 E CB -0.177 29.209 29.700 -0.522 0.000 0.763 51 E HN 0.935 nan 8.360 nan 0.000 0.491 52 G N 0.776 109.554 108.800 -0.037 0.000 2.333 52 G HA2 -0.122 3.838 3.960 0.001 0.000 0.296 52 G HA3 -0.122 3.838 3.960 0.001 0.000 0.296 52 G C 0.135 175.032 174.900 -0.003 0.000 1.059 52 G CA 0.249 45.357 45.100 0.013 0.000 1.050 52 G HN 0.786 nan 8.290 nan 0.000 0.508 53 G N -1.723 107.080 108.800 0.006 0.000 2.660 53 G HA2 0.635 4.596 3.960 0.001 0.000 0.290 53 G HA3 0.635 4.596 3.960 0.001 0.000 0.290 53 G C 0.058 175.027 174.900 0.114 0.000 1.432 53 G CA 0.099 45.214 45.100 0.025 0.000 0.807 53 G HN 0.678 nan 8.290 nan 0.000 0.485 54 Q N -0.071 119.786 119.800 0.096 0.000 2.300 54 Q HA -0.172 4.168 4.340 0.001 0.000 0.367 54 Q C 1.119 177.198 176.000 0.133 0.000 1.215 54 Q CA 0.447 56.310 55.803 0.099 0.000 1.218 54 Q CB -0.463 28.353 28.738 0.130 0.000 1.426 54 Q HN 0.633 nan 8.270 nan 0.000 0.304 55 M N 1.182 120.806 119.600 0.040 0.000 2.561 55 M HA -0.022 4.459 4.480 0.001 0.000 0.238 55 M C -1.330 174.872 176.300 -0.164 0.000 1.131 55 M CA -0.515 54.825 55.300 0.066 0.000 1.046 55 M CB -0.142 32.479 32.600 0.035 0.000 1.532 55 M HN 0.171 nan 8.290 nan 0.000 0.497 56 P HA -0.234 nan 4.420 nan 0.000 0.210 56 P C 1.320 178.419 177.300 -0.335 0.000 1.151 56 P CA 1.426 64.392 63.100 -0.224 0.000 0.949 56 P CB -0.078 31.519 31.700 -0.172 0.000 0.786 57 L N -2.678 118.211 121.223 -0.557 0.000 2.129 57 L HA -0.196 4.144 4.340 0.001 0.000 0.212 57 L C 2.340 178.930 176.870 -0.466 0.000 1.087 57 L CA 1.806 56.318 54.840 -0.547 0.000 0.757 57 L CB -1.746 39.905 42.059 -0.679 0.000 0.896 57 L HN 0.164 nan 8.230 nan 0.000 0.434 58 Y N -0.733 119.559 120.300 -0.013 0.000 2.523 58 Y HA 0.057 4.607 4.550 0.000 0.000 0.279 58 Y C 1.878 177.769 175.900 -0.015 0.000 1.139 58 Y CA 0.172 58.264 58.100 -0.013 0.000 1.296 58 Y CB 0.069 38.520 38.460 -0.015 0.000 1.045 58 Y HN 0.235 nan 8.280 nan 0.000 0.538 59 R N -2.129 118.388 120.500 0.028 0.000 2.011 59 R HA 0.017 4.357 4.340 0.001 0.000 0.045 59 R C 1.256 177.548 176.300 -0.013 0.000 0.668 59 R CA 0.042 56.151 56.100 0.016 0.000 2.185 59 R CB -0.885 29.439 30.300 0.039 0.000 0.896 59 R HN 0.031 nan 8.270 nan 0.000 0.540 60 R N 1.782 122.260 120.500 -0.036 0.000 2.073 60 R HA 0.018 4.358 4.340 0.001 0.000 0.229 60 R C 2.184 178.471 176.300 -0.022 0.000 1.120 60 R CA 1.988 58.070 56.100 -0.030 0.000 0.967 60 R CB -0.106 30.172 30.300 -0.038 0.000 0.862 60 R HN 0.334 nan 8.270 nan 0.000 0.436 61 L N -0.248 120.951 121.223 -0.039 0.000 2.072 61 L HA 0.250 4.590 4.340 0.001 0.000 0.205 61 L C -1.352 175.517 176.870 -0.002 0.000 1.079 61 L CA 0.172 54.999 54.840 -0.021 0.000 0.752 61 L CB -1.824 40.210 42.059 -0.043 0.000 0.906 61 L HN -0.039 nan 8.230 nan 0.000 0.436 62 P HA 0.119 nan 4.420 nan 0.000 0.272 62 P C -0.618 176.682 177.300 -0.000 0.000 1.230 62 P CA -0.228 62.871 63.100 -0.002 0.000 0.788 62 P CB 0.439 32.137 31.700 -0.005 0.000 0.949 63 K N 1.597 121.997 120.400 0.001 0.000 2.118 63 K HA 0.401 4.722 4.320 0.001 0.000 0.264 63 K C -1.384 175.205 176.600 -0.018 0.000 1.000 63 K CA -0.459 55.808 56.287 -0.033 0.000 0.929 63 K CB 0.401 32.897 32.500 -0.008 0.000 1.021 63 K HN 0.422 nan 8.250 nan 0.000 0.463 64 F N 0.812 120.561 119.950 -0.335 0.000 2.565 64 F HA 0.414 4.941 4.527 0.000 0.000 0.313 64 F C -0.050 175.487 175.800 -0.439 0.000 1.091 64 F CA -0.661 57.146 58.000 -0.321 0.000 0.915 64 F CB 1.841 40.654 39.000 -0.313 0.000 1.208 64 F HN 0.659 nan 8.300 nan 0.000 0.453 65 G N 4.423 112.488 108.800 -1.224 0.000 2.356 65 G HA2 0.125 4.086 3.960 0.001 0.000 0.273 65 G HA3 0.125 4.086 3.960 0.001 0.000 0.273 65 G C -0.133 174.563 174.900 -0.339 0.000 1.213 65 G CA -0.191 44.536 45.100 -0.621 0.000 0.955 65 G HN 0.728 nan 8.290 nan 0.000 0.454 66 F N 1.087 120.952 119.950 -0.141 0.000 2.811 66 F HA 0.052 4.579 4.527 0.000 0.000 0.301 66 F C 1.974 177.768 175.800 -0.009 0.000 1.151 66 F CA 0.078 58.072 58.000 -0.010 0.000 1.412 66 F CB -0.136 38.863 39.000 -0.002 0.000 1.113 66 F HN 0.375 nan 8.300 nan 0.000 0.579 67 T N 1.082 115.714 114.554 0.130 0.000 2.497 67 T HA -0.223 4.127 4.350 0.001 0.000 0.458 67 T C 0.333 175.074 174.700 0.068 0.000 0.781 67 T CA 0.355 62.492 62.100 0.061 0.000 3.849 67 T CB -1.111 67.772 68.868 0.026 0.000 0.678 67 T HN 0.137 nan 8.240 nan 0.000 0.228 68 S N 1.441 117.174 115.700 0.055 0.000 2.593 68 S HA 0.494 4.965 4.470 0.001 0.000 0.297 68 S C 0.731 175.338 174.600 0.013 0.000 1.112 68 S CA -1.208 57.018 58.200 0.044 0.000 1.043 68 S CB 1.331 64.554 63.200 0.038 0.000 1.054 68 S HN 0.496 nan 8.310 nan 0.000 0.516 69 R N 1.485 121.990 120.500 0.009 0.000 2.539 69 R HA 0.143 4.483 4.340 0.001 0.000 0.275 69 R C 1.459 177.750 176.300 -0.015 0.000 1.077 69 R CA -0.382 55.711 56.100 -0.011 0.000 1.097 69 R CB 0.431 30.723 30.300 -0.013 0.000 1.018 69 R HN 0.733 nan 8.270 nan 0.000 0.483 70 K N 0.833 121.218 120.400 -0.024 0.000 2.148 70 K HA -0.013 4.308 4.320 0.001 0.000 0.204 70 K C 0.605 177.195 176.600 -0.017 0.000 1.050 70 K CA 1.142 57.416 56.287 -0.022 0.000 0.942 70 K CB 0.169 32.652 32.500 -0.028 0.000 0.724 70 K HN 0.483 nan 8.250 nan 0.000 0.446 71 A N 0.573 123.382 122.820 -0.018 0.000 2.269 71 A HA 0.635 4.955 4.320 0.001 0.000 0.319 71 A C 1.145 178.732 177.584 0.005 0.000 1.110 71 A CA -0.107 51.926 52.037 -0.007 0.000 0.847 71 A CB 1.054 20.047 19.000 -0.013 0.000 1.161 71 A HN 0.244 nan 8.150 nan 0.000 0.497 72 A N 0.149 122.978 122.820 0.015 0.000 1.897 72 A HA 0.330 4.650 4.320 0.001 0.000 0.215 72 A C 0.696 178.296 177.584 0.026 0.000 1.181 72 A CA 2.037 54.086 52.037 0.019 0.000 0.620 72 A CB -0.727 18.286 19.000 0.020 0.000 0.821 72 A HN 1.481 nan 8.150 nan 0.000 0.443 73 I N -6.351 114.241 120.570 0.036 0.000 3.181 73 I HA 0.795 4.965 4.170 0.001 0.000 0.311 73 I C -0.494 175.669 176.117 0.077 0.000 1.287 73 I CA -0.538 60.792 61.300 0.050 0.000 0.958 73 I CB 1.534 39.564 38.000 0.049 0.000 1.294 73 I HN -0.086 nan 8.210 nan 0.000 0.467 74 T N -0.018 114.595 114.554 0.099 0.000 2.693 74 T HA 0.617 4.968 4.350 0.001 0.000 0.304 74 T C 0.530 175.332 174.700 0.170 0.000 1.471 74 T CA 0.557 62.767 62.100 0.184 0.000 0.993 74 T CB 1.114 70.072 68.868 0.151 0.000 1.554 74 T HN 2.254 nan 8.240 nan 0.000 0.496 75 A N 0.669 123.643 122.820 0.258 0.000 4.093 75 A HA -0.201 4.119 4.320 0.001 0.000 0.240 75 A C 0.535 178.153 177.584 0.057 0.000 0.484 75 A CA 2.434 54.566 52.037 0.158 0.000 1.102 75 A CB -1.919 17.176 19.000 0.159 0.000 1.259 75 A HN 0.766 nan 8.150 nan 0.000 0.632 76 E N -0.946 119.288 120.200 0.056 0.000 2.390 76 E HA 0.542 4.892 4.350 0.001 0.000 0.261 76 E C 0.381 176.988 176.600 0.012 0.000 1.076 76 E CA 0.645 57.063 56.400 0.029 0.000 0.905 76 E CB 1.119 30.838 29.700 0.032 0.000 0.984 76 E HN 0.910 nan 8.360 nan 0.000 0.427 77 I N 0.014 120.585 120.570 0.001 0.000 3.595 77 I HA 0.182 4.352 4.170 0.001 0.000 0.304 77 I C -1.502 174.611 176.117 -0.007 0.000 1.207 77 I CA -0.248 61.047 61.300 -0.008 0.000 1.567 77 I CB 0.545 38.530 38.000 -0.025 0.000 1.080 77 I HN 0.639 nan 8.210 nan 0.000 0.388 78 R N 0.612 121.105 120.500 -0.012 0.000 2.795 78 R HA 0.795 5.135 4.340 0.001 0.000 0.268 78 R C -1.896 174.397 176.300 -0.012 0.000 1.041 78 R CA -0.700 55.395 56.100 -0.009 0.000 0.927 78 R CB 1.183 31.479 30.300 -0.007 0.000 1.235 78 R HN 0.389 nan 8.270 nan 0.000 0.463 79 L N -0.251 120.967 121.223 -0.009 0.000 2.422 79 L HA 0.450 4.791 4.340 0.001 0.000 0.263 79 L C 0.211 177.075 176.870 -0.009 0.000 1.110 79 L CA -0.896 53.938 54.840 -0.010 0.000 1.065 79 L CB 1.370 43.425 42.059 -0.007 0.000 1.701 79 L HN 0.856 nan 8.230 nan 0.000 0.548 80 S N -0.028 115.667 115.700 -0.008 0.000 3.902 80 S HA -0.015 4.455 4.470 0.001 0.000 0.176 80 S C 0.186 174.783 174.600 -0.006 0.000 1.153 80 S CA 0.083 58.278 58.200 -0.008 0.000 0.954 80 S CB -1.217 61.979 63.200 -0.007 0.000 1.530 80 S HN 0.665 nan 8.310 nan 0.000 0.445 81 D N 0.465 120.861 120.400 -0.006 0.000 2.417 81 D HA -0.009 4.631 4.640 0.001 0.000 0.207 81 D C 0.911 177.207 176.300 -0.007 0.000 1.075 81 D CA -0.579 53.418 54.000 -0.006 0.000 0.851 81 D CB -0.255 40.542 40.800 -0.005 0.000 0.976 81 D HN 0.451 nan 8.370 nan 0.000 0.505 82 L N 1.764 122.982 121.223 -0.009 0.000 2.848 82 L HA -0.016 4.324 4.340 0.001 0.000 0.286 82 L C 0.165 177.030 176.870 -0.010 0.000 1.150 82 L CA 0.847 55.681 54.840 -0.011 0.000 0.958 82 L CB -0.391 41.660 42.059 -0.014 0.000 1.322 82 L HN 0.164 nan 8.230 nan 0.000 0.469 83 A N 5.140 127.954 122.820 -0.009 0.000 2.606 83 A HA 0.118 4.438 4.320 0.001 0.000 0.290 83 A C 1.664 179.244 177.584 -0.007 0.000 1.174 83 A CA -0.069 51.962 52.037 -0.009 0.000 0.958 83 A CB -0.001 18.993 19.000 -0.010 0.000 1.194 83 A HN 0.895 nan 8.150 nan 0.000 0.526 84 K N -0.358 120.038 120.400 -0.006 0.000 2.113 84 K HA -0.140 4.181 4.320 0.001 0.000 0.208 84 K C 1.357 177.954 176.600 -0.004 0.000 1.047 84 K CA 2.059 58.343 56.287 -0.005 0.000 0.928 84 K CB -0.074 32.423 32.500 -0.004 0.000 0.716 84 K HN 0.290 nan 8.250 nan 0.000 0.446 85 V N 0.706 120.617 119.914 -0.004 0.000 2.788 85 V HA -0.100 4.021 4.120 0.001 0.000 0.251 85 V C 1.346 177.437 176.094 -0.004 0.000 1.068 85 V CA 1.467 63.765 62.300 -0.004 0.000 1.090 85 V CB -0.146 31.675 31.823 -0.004 0.000 0.710 85 V HN 0.303 nan 8.190 nan 0.000 0.467 86 E N 0.282 120.479 120.200 -0.005 0.000 2.435 86 E HA 0.212 4.562 4.350 0.001 0.000 0.195 86 E C 1.559 178.156 176.600 -0.004 0.000 1.029 86 E CA 0.672 57.070 56.400 -0.005 0.000 0.865 86 E CB 0.193 29.889 29.700 -0.006 0.000 0.833 86 E HN 0.566 nan 8.360 nan 0.000 0.510 87 G N -0.530 108.268 108.800 -0.004 0.000 2.142 87 G HA2 -0.181 3.779 3.960 0.001 0.000 0.225 87 G HA3 -0.181 3.779 3.960 0.001 0.000 0.225 87 G C 0.846 175.743 174.900 -0.004 0.000 1.015 87 G CA 0.009 45.107 45.100 -0.004 0.000 0.716 87 G HN 0.710 nan 8.290 nan 0.000 0.508 88 G N -2.338 106.459 108.800 -0.005 0.000 2.195 88 G HA2 -0.096 3.864 3.960 0.001 0.000 0.246 88 G HA3 -0.096 3.864 3.960 0.001 0.000 0.246 88 G C 1.826 176.723 174.900 -0.006 0.000 0.984 88 G CA 1.684 46.780 45.100 -0.006 0.000 0.633 88 G HN 2.137 nan 8.290 nan 0.000 0.525 89 V N -0.733 119.178 119.914 -0.006 0.000 2.970 89 V HA 0.236 4.356 4.120 0.001 0.000 0.260 89 V C 2.234 178.323 176.094 -0.008 0.000 1.100 89 V CA 1.340 63.636 62.300 -0.006 0.000 1.122 89 V CB -0.341 31.479 31.823 -0.005 0.000 0.721 89 V HN 1.553 nan 8.190 nan 0.000 0.483 90 V N 0.404 120.312 119.914 -0.010 0.000 3.292 90 V HA -0.349 3.772 4.120 0.001 0.000 0.184 90 V C 1.219 177.304 176.094 -0.014 0.000 0.459 90 V CA 1.606 63.898 62.300 -0.013 0.000 1.088 90 V CB -2.821 28.993 31.823 -0.014 0.000 1.239 90 V HN 0.739 nan 8.190 nan 0.000 1.148 91 D N -0.662 119.732 120.400 -0.011 0.000 2.378 91 D HA 0.086 4.726 4.640 0.001 0.000 0.222 91 D C 1.742 178.035 176.300 -0.013 0.000 0.980 91 D CA 0.999 54.993 54.000 -0.011 0.000 0.907 91 D CB 0.338 41.134 40.800 -0.007 0.000 0.899 91 D HN 0.564 nan 8.370 nan 0.000 0.527 92 L N -0.271 120.943 121.223 -0.014 0.000 5.051 92 L HA -0.291 4.049 4.340 0.001 0.000 0.432 92 L C -0.555 176.309 176.870 -0.011 0.000 1.055 92 L CA 0.446 55.276 54.840 -0.017 0.000 1.095 92 L CB -1.881 40.162 42.059 -0.026 0.000 1.957 92 L HN 0.048 nan 8.230 nan 0.000 0.727 93 N N -0.577 118.119 118.700 -0.008 0.000 1.903 93 N HA -0.145 4.595 4.740 0.001 0.000 0.309 93 N C 1.256 176.765 175.510 -0.002 0.000 1.241 93 N CA 1.072 54.120 53.050 -0.004 0.000 0.802 93 N CB 0.210 38.695 38.487 -0.003 0.000 1.026 93 N HN 0.280 nan 8.380 nan 0.000 0.492 94 T N 2.183 116.738 114.554 0.001 0.000 3.007 94 T HA -0.023 4.328 4.350 0.001 0.000 0.270 94 T C 1.696 176.397 174.700 0.002 0.000 1.107 94 T CA 0.472 62.574 62.100 0.003 0.000 1.118 94 T CB -0.068 68.803 68.868 0.005 0.000 0.889 94 T HN 0.321 nan 8.240 nan 0.000 0.506 95 L N 0.874 122.098 121.223 0.001 0.000 2.127 95 L HA 0.024 4.364 4.340 0.001 0.000 0.211 95 L C 1.276 178.147 176.870 0.001 0.000 1.089 95 L CA 1.377 56.217 54.840 0.001 0.000 0.757 95 L CB -1.134 40.925 42.059 0.001 0.000 0.899 95 L HN 0.377 nan 8.230 nan 0.000 0.434 96 K N 0.252 120.653 120.400 0.000 0.000 2.572 96 K HA -0.006 4.314 4.320 0.001 0.000 0.273 96 K C 0.254 176.854 176.600 0.001 0.000 0.990 96 K CA 0.455 56.742 56.287 0.000 0.000 1.097 96 K CB 0.229 32.729 32.500 -0.001 0.000 0.819 96 K HN 0.241 nan 8.250 nan 0.000 0.482 97 A N 1.904 124.725 122.820 0.001 0.000 2.389 97 A HA 0.784 5.105 4.320 0.001 0.000 0.293 97 A C 0.768 178.353 177.584 0.001 0.000 1.186 97 A CA 0.059 52.097 52.037 0.001 0.000 0.828 97 A CB 1.162 20.162 19.000 0.001 0.000 1.369 97 A HN 0.890 nan 8.150 nan 0.000 0.446 98 A N 0.178 122.999 122.820 0.001 0.000 1.280 98 A HA -0.395 3.925 4.320 0.001 0.000 0.322 98 A C 1.886 179.471 177.584 0.001 0.000 1.411 98 A CA 2.912 54.950 52.037 0.001 0.000 1.093 98 A CB -2.192 16.808 19.000 0.001 0.000 1.471 98 A HN 1.616 nan 8.150 nan 0.000 0.723 99 N N 0.260 118.961 118.700 0.001 0.000 2.120 99 N HA -0.039 4.701 4.740 0.001 0.000 0.188 99 N C 1.322 176.833 175.510 0.002 0.000 1.024 99 N CA 2.281 55.332 53.050 0.001 0.000 0.852 99 N CB -0.497 37.990 38.487 0.000 0.000 1.003 99 N HN 1.261 nan 8.380 nan 0.000 0.424 100 I N -1.718 118.853 120.570 0.002 0.000 4.898 100 I HA -0.438 3.732 4.170 0.001 0.000 0.038 100 I C 0.462 176.581 176.117 0.003 0.000 0.635 100 I CA 1.101 62.403 61.300 0.003 0.000 0.263 100 I CB -1.088 36.914 38.000 0.004 0.000 0.350 100 I HN 0.105 nan 8.210 nan 0.000 0.150 101 I N 2.841 123.413 120.570 0.004 0.000 3.906 101 I HA -0.181 3.989 4.170 0.001 0.000 0.126 101 I C 0.801 176.921 176.117 0.005 0.000 1.081 101 I CA 1.570 62.873 61.300 0.005 0.000 2.733 101 I CB -1.856 36.147 38.000 0.005 0.000 1.518 101 I HN 0.600 nan 8.210 nan 0.000 0.341 102 G N 4.938 113.742 108.800 0.006 0.000 2.444 102 G HA2 0.493 4.453 3.960 0.001 0.000 0.303 102 G HA3 0.493 4.453 3.960 0.001 0.000 0.303 102 G C 0.072 174.977 174.900 0.009 0.000 1.032 102 G CA -0.467 44.637 45.100 0.006 0.000 1.137 102 G HN 0.680 nan 8.290 nan 0.000 0.430 103 I N 0.191 120.767 120.570 0.010 0.000 2.436 103 I HA 0.429 4.599 4.170 0.001 0.000 0.289 103 I C 0.412 176.539 176.117 0.016 0.000 1.010 103 I CA -1.270 60.040 61.300 0.016 0.000 1.098 103 I CB 2.327 40.341 38.000 0.022 0.000 1.266 103 I HN 0.278 nan 8.210 nan 0.000 0.434 104 Q N 4.340 124.152 119.800 0.020 0.000 2.378 104 Q HA 0.254 4.594 4.340 0.001 0.000 0.205 104 Q C 0.295 176.313 176.000 0.030 0.000 0.954 104 Q CA 0.683 56.498 55.803 0.020 0.000 0.901 104 Q CB -0.045 28.704 28.738 0.018 0.000 0.981 104 Q HN 0.595 nan 8.270 nan 0.000 0.483 105 I N 3.188 123.783 120.570 0.042 0.000 2.471 105 I HA -0.051 4.119 4.170 0.001 0.000 0.286 105 I C 1.524 177.686 176.117 0.075 0.000 1.079 105 I CA 0.034 61.372 61.300 0.064 0.000 1.398 105 I CB 0.638 38.688 38.000 0.083 0.000 1.403 105 I HN 0.307 nan 8.210 nan 0.000 0.530 106 E N 6.914 127.162 120.200 0.080 0.000 2.110 106 E HA -0.289 4.061 4.350 0.001 0.000 0.193 106 E C 1.738 178.369 176.600 0.051 0.000 0.988 106 E CA 1.423 57.860 56.400 0.061 0.000 0.804 106 E CB -0.694 29.045 29.700 0.066 0.000 0.745 106 E HN 0.644 nan 8.360 nan 0.000 0.458 107 F N 2.454 122.406 119.950 0.004 0.000 2.664 107 F HA 0.126 4.654 4.527 0.001 0.000 0.297 107 F C 0.894 176.697 175.800 0.005 0.000 1.164 107 F CA 0.419 58.422 58.000 0.004 0.000 1.472 107 F CB -0.143 38.860 39.000 0.005 0.000 1.108 107 F HN 0.008 nan 8.300 nan 0.000 0.596 108 A N 2.092 124.800 122.820 -0.187 0.000 2.567 108 A HA -0.029 4.291 4.320 0.001 0.000 0.263 108 A C 0.295 177.707 177.584 -0.287 0.000 1.030 108 A CA 0.396 52.319 52.037 -0.191 0.000 0.833 108 A CB -0.796 18.161 19.000 -0.071 0.000 0.924 108 A HN 0.497 nan 8.150 nan 0.000 0.518 109 K N 3.025 123.228 120.400 -0.328 0.000 2.347 109 K HA 0.496 4.816 4.320 0.001 0.000 0.262 109 K C -0.573 175.935 176.600 -0.153 0.000 1.052 109 K CA -0.626 55.475 56.287 -0.311 0.000 0.946 109 K CB 1.285 33.499 32.500 -0.477 0.000 1.220 109 K HN 0.372 nan 8.250 nan 0.000 0.450 110 V N 5.766 125.611 119.914 -0.114 0.000 2.617 110 V HA 0.141 4.261 4.120 0.001 0.000 0.304 110 V C -0.157 175.906 176.094 -0.051 0.000 1.040 110 V CA 0.250 62.508 62.300 -0.069 0.000 1.149 110 V CB -0.573 31.216 31.823 -0.056 0.000 0.914 110 V HN 0.809 nan 8.190 nan 0.000 0.487 111 I N 5.045 125.593 120.570 -0.036 0.000 3.322 111 I HA 0.882 5.053 4.170 0.001 0.000 0.313 111 I C -0.502 175.605 176.117 -0.017 0.000 1.129 111 I CA -1.214 60.072 61.300 -0.024 0.000 0.963 111 I CB 1.657 39.647 38.000 -0.017 0.000 1.273 111 I HN 0.694 nan 8.210 nan 0.000 0.473 112 L N -1.563 119.652 121.223 -0.012 0.000 2.600 112 L HA 0.994 5.334 4.340 0.001 0.000 0.257 112 L C -0.039 176.827 176.870 -0.007 0.000 1.048 112 L CA -0.512 54.322 54.840 -0.010 0.000 0.869 112 L CB 1.624 43.677 42.059 -0.010 0.000 1.482 112 L HN 0.768 nan 8.230 nan 0.000 0.408 113 A N -0.519 122.298 122.820 -0.006 0.000 2.055 113 A HA 0.754 5.074 4.320 0.001 0.000 0.205 113 A C 1.316 178.897 177.584 -0.004 0.000 1.235 113 A CA 0.928 52.962 52.037 -0.004 0.000 0.822 113 A CB 0.209 19.207 19.000 -0.004 0.000 0.903 113 A HN 1.378 nan 8.150 nan 0.000 0.473 114 G N -1.004 107.793 108.800 -0.004 0.000 3.989 114 G HA2 0.081 4.042 3.960 0.001 0.000 0.183 114 G HA3 0.081 4.042 3.960 0.001 0.000 0.183 114 G C -0.245 174.652 174.900 -0.005 0.000 0.892 114 G CA 0.242 45.339 45.100 -0.004 0.000 0.914 114 G HN 0.197 nan 8.290 nan 0.000 0.347 115 E N 2.129 122.326 120.200 -0.005 0.000 2.003 115 E HA 0.480 4.830 4.350 0.001 0.000 0.279 115 E C -0.012 176.584 176.600 -0.005 0.000 1.132 115 E CA -0.193 56.205 56.400 -0.004 0.000 0.888 115 E CB 0.782 30.480 29.700 -0.004 0.000 1.056 115 E HN 0.106 nan 8.360 nan 0.000 0.399 116 V N 5.453 125.364 119.914 -0.006 0.000 2.338 116 V HA 0.062 4.182 4.120 0.001 0.000 0.255 116 V C 0.392 176.483 176.094 -0.005 0.000 1.082 116 V CA -0.375 61.921 62.300 -0.006 0.000 0.951 116 V CB 0.386 32.205 31.823 -0.007 0.000 1.102 116 V HN 0.644 nan 8.190 nan 0.000 0.489 117 T N 4.364 118.915 114.554 -0.005 0.000 2.669 117 T HA -0.070 4.281 4.350 0.001 0.000 0.245 117 T C 1.778 176.475 174.700 -0.005 0.000 1.053 117 T CA 0.888 62.986 62.100 -0.005 0.000 1.387 117 T CB -0.147 68.718 68.868 -0.005 0.000 1.045 117 T HN 1.055 nan 8.240 nan 0.000 0.531 118 T N 2.147 116.698 114.554 -0.004 0.000 2.751 118 T HA -0.148 4.202 4.350 0.001 0.000 0.268 118 T C -0.600 174.098 174.700 -0.004 0.000 1.045 118 T CA 0.850 62.948 62.100 -0.004 0.000 1.142 118 T CB -1.425 67.441 68.868 -0.003 0.000 0.851 118 T HN 0.420 nan 8.240 nan 0.000 0.474 119 P HA 0.259 nan 4.420 nan 0.000 0.239 119 P C 0.037 177.334 177.300 -0.005 0.000 1.184 119 P CA -0.180 62.917 63.100 -0.004 0.000 0.760 119 P CB -0.332 31.366 31.700 -0.004 0.000 0.884 120 V N 1.614 121.525 119.914 -0.006 0.000 2.583 120 V HA -0.085 4.036 4.120 0.001 0.000 0.302 120 V C 1.072 177.162 176.094 -0.007 0.000 1.033 120 V CA 1.210 63.506 62.300 -0.007 0.000 1.194 120 V CB -0.535 31.284 31.823 -0.008 0.000 0.879 120 V HN 0.300 nan 8.190 nan 0.000 0.482 121 T N 3.167 117.716 114.554 -0.007 0.000 3.316 121 T HA 0.344 4.695 4.350 0.001 0.000 0.341 121 T C -0.218 174.477 174.700 -0.008 0.000 1.397 121 T CA -0.723 61.373 62.100 -0.007 0.000 1.085 121 T CB 0.242 69.106 68.868 -0.006 0.000 1.160 121 T HN 0.299 nan 8.240 nan 0.000 0.694 122 V N 5.381 125.290 119.914 -0.009 0.000 2.707 122 V HA -0.043 4.078 4.120 0.001 0.000 0.291 122 V C 0.819 176.906 176.094 -0.011 0.000 1.002 122 V CA 0.558 62.852 62.300 -0.010 0.000 1.200 122 V CB -1.227 30.590 31.823 -0.009 0.000 0.854 122 V HN 0.711 nan 8.190 nan 0.000 0.462 123 R N 3.256 123.747 120.500 -0.015 0.000 2.705 123 R HA 0.848 5.189 4.340 0.001 0.000 0.246 123 R C 0.477 176.763 176.300 -0.023 0.000 1.142 123 R CA -0.515 55.575 56.100 -0.018 0.000 1.114 123 R CB 1.176 31.465 30.300 -0.019 0.000 1.256 123 R HN 0.920 nan 8.270 nan 0.000 0.536 124 G N 0.953 109.737 108.800 -0.027 0.000 2.246 124 G HA2 -0.006 3.954 3.960 0.001 0.000 0.196 124 G HA3 -0.006 3.954 3.960 0.001 0.000 0.196 124 G C 0.082 174.964 174.900 -0.030 0.000 2.264 124 G CA -0.405 44.674 45.100 -0.035 0.000 1.089 124 G HN 0.418 nan 8.290 nan 0.000 0.599 125 L N -0.155 121.048 121.223 -0.032 0.000 2.651 125 L HA 0.276 4.616 4.340 0.001 0.000 0.236 125 L C 1.146 178.008 176.870 -0.012 0.000 1.173 125 L CA 0.941 55.770 54.840 -0.019 0.000 0.843 125 L CB -0.893 41.157 42.059 -0.014 0.000 0.964 125 L HN 0.699 nan 8.230 nan 0.000 0.454 126 R N -2.766 117.722 120.500 -0.020 0.000 2.771 126 R HA 0.758 5.098 4.340 0.001 0.000 0.274 126 R C -0.668 175.625 176.300 -0.011 0.000 0.987 126 R CA -0.749 55.343 56.100 -0.014 0.000 0.908 126 R CB 1.813 32.095 30.300 -0.030 0.000 1.213 126 R HN -0.141 nan 8.270 nan 0.000 0.468 127 V N 0.059 119.971 119.914 -0.002 0.000 3.668 127 V HA -0.011 4.110 4.120 0.001 0.000 0.199 127 V C 1.213 177.308 176.094 0.002 0.000 1.241 127 V CA 1.115 63.415 62.300 -0.000 0.000 1.308 127 V CB -0.079 31.746 31.823 0.003 0.000 1.411 127 V HN 1.027 nan 8.190 nan 0.000 0.535 128 T N 0.821 115.380 114.554 0.007 0.000 2.034 128 T HA -0.494 3.857 4.350 0.001 0.000 0.116 128 T C 1.562 176.266 174.700 0.006 0.000 1.803 128 T CA 2.948 65.053 62.100 0.009 0.000 0.811 128 T CB -0.669 68.207 68.868 0.013 0.000 0.788 128 T HN 0.448 nan 8.240 nan 0.000 0.415 129 K N 0.484 120.887 120.400 0.004 0.000 2.329 129 K HA 0.211 4.531 4.320 0.001 0.000 0.198 129 K C 2.556 179.155 176.600 -0.001 0.000 1.085 129 K CA 0.765 57.053 56.287 0.002 0.000 0.961 129 K CB -0.176 32.326 32.500 0.004 0.000 0.971 129 K HN 0.438 nan 8.250 nan 0.000 0.502 130 G N 0.562 109.360 108.800 -0.003 0.000 2.534 130 G HA2 -0.131 3.829 3.960 0.001 0.000 0.217 130 G HA3 -0.131 3.829 3.960 0.001 0.000 0.217 130 G C 1.354 176.249 174.900 -0.008 0.000 1.128 130 G CA 0.822 45.918 45.100 -0.006 0.000 0.784 130 G HN 0.352 nan 8.290 nan 0.000 0.542 131 A N 1.432 124.247 122.820 -0.007 0.000 1.832 131 A HA 0.006 4.326 4.320 0.001 0.000 0.214 131 A C 2.443 180.024 177.584 -0.006 0.000 1.200 131 A CA 1.267 53.300 52.037 -0.008 0.000 0.610 131 A CB -0.369 18.628 19.000 -0.006 0.000 0.842 131 A HN 0.176 nan 8.150 nan 0.000 0.444 132 R N -0.023 120.475 120.500 -0.004 0.000 2.211 132 R HA -0.095 4.245 4.340 0.001 0.000 0.240 132 R C 1.956 178.254 176.300 -0.003 0.000 1.144 132 R CA 1.238 57.336 56.100 -0.003 0.000 0.992 132 R CB -1.164 29.135 30.300 -0.001 0.000 0.869 132 R HN 0.561 nan 8.270 nan 0.000 0.462 133 A N -0.535 122.283 122.820 -0.004 0.000 2.132 133 A HA 0.377 4.697 4.320 0.001 0.000 0.213 133 A C 1.622 179.202 177.584 -0.005 0.000 1.154 133 A CA 1.071 53.106 52.037 -0.004 0.000 0.753 133 A CB 0.153 19.150 19.000 -0.004 0.000 0.826 133 A HN 0.323 nan 8.150 nan 0.000 0.469 134 A N -0.112 122.704 122.820 -0.007 0.000 1.742 134 A HA 0.378 4.698 4.320 0.001 0.000 0.167 134 A C 1.527 179.106 177.584 -0.008 0.000 1.913 134 A CA 0.445 52.477 52.037 -0.008 0.000 1.331 134 A CB -0.844 18.150 19.000 -0.010 0.000 0.968 134 A HN 0.745 nan 8.150 nan 0.000 0.739 135 I N -0.741 119.823 120.570 -0.009 0.000 3.010 135 I HA -0.043 4.128 4.170 0.001 0.000 0.271 135 I C 1.607 177.719 176.117 -0.007 0.000 1.293 135 I CA 2.377 63.672 61.300 -0.009 0.000 1.452 135 I CB -0.193 37.800 38.000 -0.012 0.000 1.082 135 I HN 0.395 nan 8.210 nan 0.000 0.484 136 E N 2.157 122.354 120.200 -0.006 0.000 2.118 136 E HA -0.216 4.134 4.350 0.001 0.000 0.195 136 E C 2.173 178.771 176.600 -0.004 0.000 0.992 136 E CA 1.845 58.243 56.400 -0.004 0.000 0.804 136 E CB -0.335 29.363 29.700 -0.004 0.000 0.741 136 E HN 0.658 nan 8.360 nan 0.000 0.458 137 A N -0.113 122.705 122.820 -0.004 0.000 1.969 137 A HA 0.107 4.428 4.320 0.001 0.000 0.218 137 A C 2.186 179.767 177.584 -0.004 0.000 1.169 137 A CA 1.862 53.897 52.037 -0.004 0.000 0.635 137 A CB -0.361 18.637 19.000 -0.004 0.000 0.810 137 A HN 0.342 nan 8.150 nan 0.000 0.445 138 A N -3.098 119.720 122.820 -0.005 0.000 2.419 138 A HA 0.518 4.838 4.320 0.001 0.000 0.233 138 A C 1.324 178.905 177.584 -0.005 0.000 1.217 138 A CA 1.128 53.162 52.037 -0.005 0.000 0.944 138 A CB 0.304 19.300 19.000 -0.006 0.000 1.025 138 A HN 1.414 nan 8.150 nan 0.000 0.524 139 G N -2.724 106.073 108.800 -0.005 0.000 4.226 139 G HA2 0.341 4.301 3.960 0.001 0.000 0.220 139 G HA3 0.341 4.301 3.960 0.001 0.000 0.220 139 G C 1.315 176.213 174.900 -0.004 0.000 0.817 139 G CA 0.989 46.087 45.100 -0.004 0.000 0.879 139 G HN 1.603 nan 8.290 nan 0.000 0.669 140 G N 1.052 109.850 108.800 -0.005 0.000 2.391 140 G HA2 -0.360 3.601 3.960 0.001 0.000 0.261 140 G HA3 -0.360 3.601 3.960 0.001 0.000 0.261 140 G C 0.876 175.773 174.900 -0.004 0.000 0.985 140 G CA 2.183 47.280 45.100 -0.005 0.000 0.638 140 G HN 1.693 nan 8.290 nan 0.000 0.562 141 K N 0.551 120.948 120.400 -0.004 0.000 2.508 141 K HA 0.349 4.669 4.320 0.001 0.000 0.273 141 K C 1.360 177.957 176.600 -0.005 0.000 0.964 141 K CA 1.003 57.288 56.287 -0.004 0.000 0.948 141 K CB 0.243 32.741 32.500 -0.003 0.000 0.917 141 K HN 0.847 nan 8.250 nan 0.000 0.512 142 I N -2.781 117.787 120.570 -0.004 0.000 4.139 142 I HA 0.127 4.297 4.170 0.001 0.000 0.320 142 I C 0.126 176.241 176.117 -0.004 0.000 1.290 142 I CA -0.134 61.163 61.300 -0.005 0.000 1.253 142 I CB -0.393 37.605 38.000 -0.004 0.000 1.122 142 I HN 1.003 nan 8.210 nan 0.000 0.421 143 E N 2.422 122.621 120.200 -0.002 0.000 3.931 143 E HA -0.284 4.066 4.350 0.001 0.000 0.221 143 E C -0.630 175.971 176.600 0.001 0.000 1.488 143 E CA 1.191 57.590 56.400 -0.001 0.000 2.372 143 E CB -1.327 28.371 29.700 -0.002 0.000 2.116 143 E HN 0.589 nan 8.360 nan 0.000 0.464 144 E N 0.000 120.201 120.200 0.002 0.000 2.725 144 E HA 0.000 4.350 4.350 0.001 0.000 0.291 144 E CA 0.000 56.403 56.400 0.005 0.000 0.976 144 E CB 0.000 29.703 29.700 0.005 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440