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 3gqf_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVQEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.056 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 T N 0.601 115.190 114.554 0.060 0.000 2.913 2 T HA 0.541 4.891 4.350 -0.000 0.000 0.297 2 T C -0.010 174.745 174.700 0.092 0.000 1.029 2 T CA -0.029 62.107 62.100 0.061 0.000 1.104 2 T CB 1.328 70.223 68.868 0.045 0.000 0.964 2 T HN 0.496 nan 8.240 nan 0.000 0.532 3 K N 0.533 120.986 120.400 0.088 0.000 2.318 3 K HA 0.761 5.080 4.320 -0.000 0.000 0.249 3 K C -0.750 175.902 176.600 0.086 0.000 0.942 3 K CA -0.826 55.532 56.287 0.117 0.000 0.808 3 K CB 2.338 34.909 32.500 0.118 0.000 1.189 3 K HN 0.761 nan 8.250 nan 0.000 0.428 4 A N 1.257 124.152 122.820 0.126 0.000 2.532 4 A HA 0.859 5.179 4.320 -0.000 0.000 0.290 4 A C -1.621 176.075 177.584 0.185 0.000 1.143 4 A CA -0.738 51.353 52.037 0.090 0.000 0.728 4 A CB 1.992 20.953 19.000 -0.065 0.000 1.317 4 A HN 0.417 nan 8.150 nan 0.000 0.414 5 V N -0.952 119.046 119.914 0.141 0.000 3.087 5 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 5 V C -1.497 174.674 176.094 0.128 0.000 1.187 5 V CA -0.262 62.110 62.300 0.120 0.000 0.999 5 V CB 1.789 33.616 31.823 0.008 0.000 1.049 5 V HN 1.728 nan 8.190 nan 0.000 0.431 6 C N 5.137 124.514 119.300 0.127 0.000 2.608 6 C HA 0.793 5.253 4.460 -0.000 0.000 0.325 6 C C -0.964 174.050 174.990 0.040 0.000 1.147 6 C CA -0.305 58.773 59.018 0.101 0.000 1.359 6 C CB 1.034 28.896 27.740 0.202 0.000 1.912 6 C HN 0.826 nan 8.230 nan 0.000 0.466 7 V N 7.160 127.086 119.914 0.018 0.000 2.350 7 V HA 0.377 4.497 4.120 -0.000 0.000 0.276 7 V C -0.012 176.087 176.094 0.009 0.000 1.028 7 V CA -0.222 62.080 62.300 0.004 0.000 0.860 7 V CB 1.285 33.105 31.823 -0.005 0.000 0.990 7 V HN 0.736 nan 8.190 nan 0.000 0.453 8 L N 6.496 127.727 121.223 0.012 0.000 2.260 8 L HA 0.522 4.862 4.340 -0.000 0.000 0.289 8 L C 0.253 177.122 176.870 -0.001 0.000 1.057 8 L CA -0.036 54.812 54.840 0.013 0.000 0.811 8 L CB 0.437 42.517 42.059 0.035 0.000 1.184 8 L HN 0.540 nan 8.230 nan 0.000 0.429 9 K N 2.139 122.535 120.400 -0.006 0.000 2.385 9 K HA 0.821 5.141 4.320 -0.000 0.000 0.248 9 K C -0.209 176.382 176.600 -0.015 0.000 0.955 9 K CA -0.716 55.565 56.287 -0.011 0.000 0.816 9 K CB 2.839 35.333 32.500 -0.010 0.000 1.250 9 K HN 0.685 nan 8.250 nan 0.000 0.434 10 G N 0.076 108.867 108.800 -0.016 0.000 2.870 10 G HA2 0.147 4.107 3.960 -0.000 0.000 0.299 10 G HA3 0.147 4.107 3.960 -0.000 0.000 0.299 10 G C -0.410 174.482 174.900 -0.014 0.000 1.324 10 G CA -0.392 44.698 45.100 -0.018 0.000 0.808 10 G HN 0.466 nan 8.290 nan 0.000 0.535 11 D N -0.254 120.139 120.400 -0.012 0.000 2.194 11 D HA 0.078 4.718 4.640 -0.000 0.000 0.204 11 D C 1.733 178.029 176.300 -0.008 0.000 0.964 11 D CA 1.211 55.206 54.000 -0.009 0.000 0.846 11 D CB -0.008 40.788 40.800 -0.006 0.000 0.962 11 D HN 0.413 nan 8.370 nan 0.000 0.490 12 G N 1.003 109.798 108.800 -0.009 0.000 2.582 12 G HA2 0.241 4.201 3.960 -0.000 0.000 0.232 12 G HA3 0.241 4.201 3.960 -0.000 0.000 0.232 12 G C -1.490 173.403 174.900 -0.011 0.000 1.458 12 G CA -0.380 44.715 45.100 -0.008 0.000 1.062 12 G HN -0.009 nan 8.290 nan 0.000 0.566 13 P HA 0.122 nan 4.420 nan 0.000 0.245 13 P C 0.194 177.479 177.300 -0.024 0.000 1.206 13 P CA -0.006 63.085 63.100 -0.015 0.000 0.781 13 P CB 0.183 31.875 31.700 -0.013 0.000 0.994 14 V N 2.910 122.806 119.914 -0.029 0.000 2.470 14 V HA 0.138 4.258 4.120 -0.000 0.000 0.276 14 V C 0.523 176.598 176.094 -0.030 0.000 1.040 14 V CA 0.297 62.572 62.300 -0.041 0.000 1.008 14 V CB -0.079 31.712 31.823 -0.053 0.000 0.990 14 V HN 0.304 nan 8.190 nan 0.000 0.477 15 Q N 3.882 123.664 119.800 -0.030 0.000 2.522 15 Q HA 0.843 5.183 4.340 -0.000 0.000 0.285 15 Q C -0.566 175.420 176.000 -0.023 0.000 0.982 15 Q CA -0.937 54.854 55.803 -0.021 0.000 0.805 15 Q CB 2.682 31.409 28.738 -0.018 0.000 1.457 15 Q HN 0.768 nan 8.270 nan 0.000 0.394 16 G N 0.566 109.356 108.800 -0.016 0.000 2.559 16 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 16 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 16 G C -1.789 173.096 174.900 -0.024 0.000 1.424 16 G CA -0.836 44.251 45.100 -0.023 0.000 0.786 16 G HN 0.543 nan 8.290 nan 0.000 0.485 17 I N 0.933 121.474 120.570 -0.049 0.000 2.478 17 I HA 0.415 4.585 4.170 -0.000 0.000 0.287 17 I C -0.926 175.107 176.117 -0.140 0.000 1.042 17 I CA -0.783 60.472 61.300 -0.074 0.000 1.067 17 I CB 2.006 39.959 38.000 -0.078 0.000 1.233 17 I HN 0.143 nan 8.210 nan 0.000 0.431 18 I N 5.267 125.746 120.570 -0.152 0.000 2.436 18 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 18 I C -0.520 175.318 176.117 -0.464 0.000 1.010 18 I CA -0.702 60.417 61.300 -0.302 0.000 1.098 18 I CB 1.585 39.490 38.000 -0.159 0.000 1.266 18 I HN 0.567 nan 8.210 nan 0.000 0.434 19 N N 5.766 123.965 118.700 -0.836 0.000 2.443 19 N HA 0.671 5.410 4.740 -0.000 0.000 0.295 19 N C -1.262 173.690 175.510 -0.931 0.000 1.076 19 N CA -0.327 52.148 53.050 -0.958 0.000 0.919 19 N CB 1.565 39.006 38.487 -1.744 0.000 1.176 19 N HN 0.240 nan 8.380 nan 0.000 0.487 20 F N 0.191 119.975 119.950 -0.278 0.000 2.532 20 F HA 0.470 4.997 4.527 -0.000 0.000 0.321 20 F C 0.127 176.005 175.800 0.130 0.000 1.089 20 F CA -0.715 57.283 58.000 -0.003 0.000 0.926 20 F CB 2.006 41.011 39.000 0.008 0.000 1.168 20 F HN 0.330 nan 8.300 nan 0.000 0.459 21 E N 1.944 122.402 120.200 0.431 0.000 2.291 21 E HA 0.253 4.603 4.350 -0.000 0.000 0.276 21 E C -1.726 175.019 176.600 0.242 0.000 0.896 21 E CA -0.675 55.932 56.400 0.344 0.000 0.774 21 E CB 1.885 31.842 29.700 0.428 0.000 1.227 21 E HN 0.695 nan 8.360 nan 0.000 0.413 22 Q N 4.100 124.003 119.800 0.172 0.000 2.347 22 Q HA 0.269 4.609 4.340 -0.000 0.000 0.265 22 Q C -0.031 176.023 176.000 0.091 0.000 1.024 22 Q CA -0.322 55.555 55.803 0.123 0.000 0.731 22 Q CB 1.079 29.881 28.738 0.106 0.000 1.245 22 Q HN 0.493 nan 8.270 nan 0.000 0.472 23 K N 1.415 121.860 120.400 0.075 0.000 2.217 23 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 23 K C -0.011 176.614 176.600 0.042 0.000 1.051 23 K CA 0.897 57.216 56.287 0.054 0.000 0.952 23 K CB 0.478 33.002 32.500 0.041 0.000 0.736 23 K HN 0.505 nan 8.250 nan 0.000 0.453 24 E N -0.114 120.111 120.200 0.041 0.000 2.408 24 E HA 0.211 4.561 4.350 -0.000 0.000 0.275 24 E C -1.138 175.481 176.600 0.031 0.000 0.935 24 E CA -0.495 55.924 56.400 0.031 0.000 0.775 24 E CB 2.111 31.825 29.700 0.024 0.000 1.277 24 E HN -0.156 nan 8.360 nan 0.000 0.455 25 S N 2.134 117.848 115.700 0.023 0.000 2.533 25 S HA 0.052 4.522 4.470 -0.000 0.000 0.282 25 S C 0.999 175.607 174.600 0.014 0.000 1.304 25 S CA -0.166 58.046 58.200 0.019 0.000 1.063 25 S CB 0.083 63.290 63.200 0.012 0.000 0.881 25 S HN 0.615 nan 8.310 nan 0.000 0.493 26 N N 0.169 118.876 118.700 0.013 0.000 2.929 26 N HA -0.149 4.591 4.740 -0.000 0.000 0.234 26 N C 0.619 176.141 175.510 0.019 0.000 0.908 26 N CA 1.257 54.309 53.050 0.004 0.000 0.993 26 N CB -1.272 37.205 38.487 -0.015 0.000 1.075 26 N HN 0.829 nan 8.380 nan 0.000 0.603 27 G N 1.085 109.903 108.800 0.029 0.000 2.750 27 G HA2 0.267 4.227 3.960 -0.000 0.000 0.250 27 G HA3 0.267 4.227 3.960 -0.000 0.000 0.250 27 G C -2.277 172.656 174.900 0.055 0.000 1.230 27 G CA -0.303 44.820 45.100 0.038 0.000 0.883 27 G HN 0.143 nan 8.290 nan 0.000 0.573 28 P HA 0.220 nan 4.420 nan 0.000 0.275 28 P C -0.475 176.888 177.300 0.105 0.000 1.228 28 P CA -0.269 62.877 63.100 0.077 0.000 0.786 28 P CB 1.275 33.013 31.700 0.063 0.000 0.927 29 V N 3.649 123.646 119.914 0.138 0.000 2.370 29 V HA 0.238 4.358 4.120 -0.000 0.000 0.279 29 V C 0.781 176.999 176.094 0.207 0.000 1.029 29 V CA -0.612 61.804 62.300 0.193 0.000 0.870 29 V CB 0.851 32.820 31.823 0.243 0.000 0.984 29 V HN 0.500 nan 8.190 nan 0.000 0.451 30 K N 4.452 124.985 120.400 0.222 0.000 2.312 30 K HA 0.505 4.825 4.320 -0.000 0.000 0.287 30 K C -0.740 176.054 176.600 0.323 0.000 1.062 30 K CA -0.283 56.145 56.287 0.235 0.000 0.934 30 K CB 1.361 33.971 32.500 0.183 0.000 1.027 30 K HN 0.582 nan 8.250 nan 0.000 0.478 31 V N 6.381 126.431 119.914 0.226 0.000 2.417 31 V HA 0.770 4.890 4.120 -0.000 0.000 0.291 31 V C -1.703 174.481 176.094 0.149 0.000 1.024 31 V CA -0.371 61.950 62.300 0.034 0.000 0.861 31 V CB 0.356 32.093 31.823 -0.143 0.000 0.985 31 V HN 0.931 nan 8.190 nan 0.000 0.436 32 W N 5.212 126.387 121.300 -0.208 0.000 3.213 32 W HA 0.957 5.617 4.660 -0.000 0.000 0.318 32 W C -0.473 175.959 176.519 -0.145 0.000 1.248 32 W CA -0.063 57.195 57.345 -0.146 0.000 1.187 32 W CB 0.895 30.300 29.460 -0.091 0.000 1.403 32 W HN 1.188 nan 8.180 nan 0.000 0.556 33 G N 0.661 109.401 108.800 -0.099 0.000 2.367 33 G HA2 0.457 4.417 3.960 -0.000 0.000 0.272 33 G HA3 0.457 4.417 3.960 -0.000 0.000 0.272 33 G C -1.594 173.262 174.900 -0.074 0.000 1.271 33 G CA -0.215 44.777 45.100 -0.179 0.000 0.893 33 G HN 1.224 nan 8.290 nan 0.000 0.485 34 S N -0.858 114.790 115.700 -0.086 0.000 2.548 34 S HA 0.771 5.241 4.470 -0.000 0.000 0.276 34 S C -1.111 173.448 174.600 -0.069 0.000 1.129 34 S CA -0.673 57.489 58.200 -0.062 0.000 0.931 34 S CB 1.010 64.191 63.200 -0.031 0.000 1.068 34 S HN 0.745 nan 8.310 nan 0.000 0.480 35 I N 4.535 125.060 120.570 -0.076 0.000 2.509 35 I HA 0.515 4.685 4.170 -0.000 0.000 0.293 35 I C -0.187 175.890 176.117 -0.066 0.000 1.020 35 I CA -0.810 60.450 61.300 -0.067 0.000 1.088 35 I CB 2.194 40.147 38.000 -0.079 0.000 1.267 35 I HN 0.676 nan 8.210 nan 0.000 0.430 36 K N 2.839 123.205 120.400 -0.056 0.000 2.346 36 K HA 0.824 5.144 4.320 -0.000 0.000 0.238 36 K C 0.512 177.077 176.600 -0.059 0.000 1.039 36 K CA -0.460 55.796 56.287 -0.051 0.000 0.861 36 K CB 1.869 34.348 32.500 -0.034 0.000 1.278 36 K HN 0.751 nan 8.250 nan 0.000 0.460 37 G N -0.153 108.617 108.800 -0.049 0.000 2.136 37 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.242 37 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.242 37 G C -0.694 174.168 174.900 -0.064 0.000 0.989 37 G CA -0.003 45.070 45.100 -0.045 0.000 0.682 37 G HN 0.250 nan 8.290 nan 0.000 0.522 38 L N 1.732 122.900 121.223 -0.092 0.000 2.322 38 L HA 0.655 4.995 4.340 -0.000 0.000 0.279 38 L C 1.445 178.307 176.870 -0.014 0.000 1.036 38 L CA -0.314 54.430 54.840 -0.159 0.000 0.807 38 L CB 1.183 43.046 42.059 -0.326 0.000 1.226 38 L HN 0.409 nan 8.230 nan 0.000 0.433 39 T N -0.427 114.185 114.554 0.097 0.000 2.940 39 T HA 0.112 4.462 4.350 -0.000 0.000 0.309 39 T C 0.332 175.179 174.700 0.246 0.000 1.056 39 T CA -0.602 61.604 62.100 0.177 0.000 1.137 39 T CB 0.282 69.264 68.868 0.191 0.000 0.976 39 T HN 0.593 nan 8.240 nan 0.000 0.547 40 E N 1.270 121.545 120.200 0.124 0.000 2.467 40 E HA 0.367 4.717 4.350 -0.000 0.000 0.264 40 E C 0.996 177.649 176.600 0.088 0.000 1.020 40 E CA 1.004 57.461 56.400 0.095 0.000 0.945 40 E CB -0.364 29.365 29.700 0.049 0.000 0.942 40 E HN 1.139 nan 8.360 nan 0.000 0.449 41 G N 2.163 111.005 108.800 0.070 0.000 2.472 41 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.205 41 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.205 41 G C -0.928 173.978 174.900 0.010 0.000 1.270 41 G CA -0.426 44.682 45.100 0.013 0.000 0.974 41 G HN 0.555 nan 8.290 nan 0.000 0.542 42 L N 1.422 122.581 121.223 -0.107 0.000 2.334 42 L HA 0.618 4.958 4.340 -0.000 0.000 0.277 42 L C 0.134 176.835 176.870 -0.283 0.000 1.075 42 L CA -0.766 54.022 54.840 -0.086 0.000 0.804 42 L CB 1.340 43.368 42.059 -0.052 0.000 1.174 42 L HN 0.585 nan 8.230 nan 0.000 0.438 43 H N 1.556 120.658 119.070 0.054 0.000 2.759 43 H HA 0.215 4.771 4.556 -0.000 0.000 0.354 43 H C -0.065 175.351 175.328 0.147 0.000 1.074 43 H CA -0.724 55.382 56.048 0.098 0.000 1.226 43 H CB 2.075 31.893 29.762 0.093 0.000 1.648 43 H HN 0.769 nan 8.280 nan 0.000 0.529 44 G N 1.805 110.761 108.800 0.261 0.000 2.353 44 G HA2 0.172 4.132 3.960 -0.000 0.000 0.239 44 G HA3 0.172 4.132 3.960 -0.000 0.000 0.239 44 G C -0.934 174.200 174.900 0.390 0.000 1.295 44 G CA 0.248 45.492 45.100 0.240 0.000 0.884 44 G HN 0.393 nan 8.290 nan 0.000 0.537 45 F N 4.679 124.705 119.950 0.128 0.000 2.671 45 F HA 0.616 5.143 4.527 -0.000 0.000 0.332 45 F C -0.136 175.709 175.800 0.076 0.000 1.189 45 F CA -1.091 56.976 58.000 0.112 0.000 0.988 45 F CB 1.308 40.361 39.000 0.088 0.000 1.258 45 F HN 0.692 nan 8.300 nan 0.000 0.471 46 R N 4.323 124.646 120.500 -0.295 0.000 2.716 46 R HA 0.656 4.996 4.340 -0.000 0.000 0.271 46 R C -2.451 173.683 176.300 -0.277 0.000 1.028 46 R CA -0.820 55.121 56.100 -0.266 0.000 0.883 46 R CB 1.053 31.170 30.300 -0.306 0.000 1.250 46 R HN 0.312 nan 8.270 nan 0.000 0.465 47 V N 2.315 122.127 119.914 -0.170 0.000 2.383 47 V HA 0.308 4.428 4.120 -0.000 0.000 0.275 47 V C 0.384 176.449 176.094 -0.049 0.000 1.036 47 V CA -0.568 61.666 62.300 -0.110 0.000 0.889 47 V CB 1.249 33.039 31.823 -0.055 0.000 0.985 47 V HN 0.600 nan 8.190 nan 0.000 0.459 48 Q N 2.087 121.848 119.800 -0.066 0.000 2.256 48 Q HA 0.281 4.620 4.340 -0.000 0.000 0.232 48 Q C 1.079 177.003 176.000 -0.127 0.000 0.965 48 Q CA -0.448 55.337 55.803 -0.029 0.000 0.908 48 Q CB 1.641 30.380 28.738 0.001 0.000 1.209 48 Q HN 0.788 nan 8.270 nan 0.000 0.489 49 E N 0.713 120.779 120.200 -0.222 0.000 2.047 49 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 49 E C -0.486 175.744 176.600 -0.617 0.000 0.987 49 E CA 0.830 56.929 56.400 -0.501 0.000 0.799 49 E CB 0.301 29.494 29.700 -0.845 0.000 0.752 49 E HN 0.323 nan 8.360 nan 0.000 0.449 50 F N -0.689 119.229 119.950 -0.054 0.000 2.450 50 F HA 0.419 4.946 4.527 -0.000 0.000 0.332 50 F C 0.992 176.745 175.800 -0.080 0.000 1.093 50 F CA -0.823 57.135 58.000 -0.070 0.000 1.003 50 F CB 1.658 40.636 39.000 -0.038 0.000 1.151 50 F HN -0.147 nan 8.300 nan 0.000 0.474 51 G N 1.006 109.870 108.800 0.107 0.000 3.581 51 G HA2 0.104 4.064 3.960 -0.000 0.000 0.255 51 G HA3 0.104 4.064 3.960 -0.000 0.000 0.255 51 G C -0.773 174.147 174.900 0.034 0.000 1.121 51 G CA -0.097 45.016 45.100 0.022 0.000 1.739 51 G HN 0.498 nan 8.290 nan 0.000 0.646 52 D N 0.507 120.945 120.400 0.064 0.000 2.454 52 D HA 0.174 4.814 4.640 -0.000 0.000 0.247 52 D C -0.029 176.287 176.300 0.026 0.000 1.129 52 D CA -0.617 53.403 54.000 0.034 0.000 0.877 52 D CB 0.770 41.589 40.800 0.032 0.000 1.082 52 D HN -0.014 nan 8.370 nan 0.000 0.537 53 N N 1.710 120.414 118.700 0.007 0.000 2.321 53 N HA 0.006 4.746 4.740 -0.000 0.000 0.242 53 N C 1.379 176.887 175.510 -0.003 0.000 1.141 53 N CA 0.070 53.121 53.050 0.002 0.000 0.864 53 N CB 0.743 39.228 38.487 -0.004 0.000 1.100 53 N HN 0.464 nan 8.380 nan 0.000 0.510 54 T N -2.928 111.623 114.554 -0.005 0.000 2.915 54 T HA 0.029 4.379 4.350 -0.000 0.000 0.269 54 T C 1.142 175.837 174.700 -0.008 0.000 1.071 54 T CA 0.701 62.794 62.100 -0.010 0.000 1.132 54 T CB 0.106 68.964 68.868 -0.018 0.000 0.878 54 T HN 0.112 nan 8.240 nan 0.000 0.479 55 A N 0.553 123.371 122.820 -0.003 0.000 2.985 55 A HA 0.750 5.070 4.320 -0.000 0.000 0.303 55 A C 1.195 178.780 177.584 0.001 0.000 1.048 55 A CA -0.062 51.974 52.037 -0.001 0.000 1.016 55 A CB -0.776 18.224 19.000 0.000 0.000 1.118 55 A HN 1.078 nan 8.150 nan 0.000 0.529 56 G N -0.554 108.245 108.800 -0.002 0.000 2.564 56 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.273 56 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.273 56 G C 1.072 175.971 174.900 -0.001 0.000 1.242 56 G CA 0.138 45.236 45.100 -0.004 0.000 0.951 56 G HN 0.894 nan 8.290 nan 0.000 0.564 57 C N 1.008 120.304 119.300 -0.007 0.000 2.456 57 C HA 0.126 4.586 4.460 -0.000 0.000 0.279 57 C C 3.265 178.262 174.990 0.012 0.000 1.427 57 C CA 2.256 61.269 59.018 -0.009 0.000 1.778 57 C CB -1.740 25.977 27.740 -0.038 0.000 1.842 57 C HN 1.152 nan 8.230 nan 0.000 0.531 58 T N 0.060 114.624 114.554 0.016 0.000 2.929 58 T HA -0.126 4.224 4.350 -0.000 0.000 0.271 58 T C 1.528 176.254 174.700 0.043 0.000 1.085 58 T CA 1.894 64.012 62.100 0.029 0.000 1.125 58 T CB -0.468 68.413 68.868 0.021 0.000 0.874 58 T HN 0.628 nan 8.240 nan 0.000 0.494 59 S N 0.478 116.203 115.700 0.041 0.000 2.575 59 S HA 0.572 5.042 4.470 -0.000 0.000 0.215 59 S C 2.024 176.686 174.600 0.103 0.000 0.966 59 S CA 0.050 58.281 58.200 0.051 0.000 0.911 59 S CB -0.075 63.139 63.200 0.022 0.000 0.780 59 S HN 0.651 nan 8.310 nan 0.000 0.514 60 A N 1.355 124.241 122.820 0.110 0.000 2.208 60 A HA 0.574 4.894 4.320 -0.000 0.000 0.209 60 A C 1.557 179.263 177.584 0.204 0.000 1.161 60 A CA 0.542 52.670 52.037 0.153 0.000 0.782 60 A CB -1.072 17.971 19.000 0.071 0.000 0.816 60 A HN 1.320 nan 8.150 nan 0.000 0.477 61 G N -0.421 108.494 108.800 0.192 0.000 2.542 61 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.235 61 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.235 61 G C -2.658 172.292 174.900 0.083 0.000 1.286 61 G CA -0.209 45.002 45.100 0.185 0.000 0.904 61 G HN 0.504 nan 8.290 nan 0.000 0.577 62 P HA 0.335 nan 4.420 nan 0.000 0.278 62 P C -0.173 177.146 177.300 0.031 0.000 1.266 62 P CA -0.457 62.630 63.100 -0.022 0.000 0.807 62 P CB 0.259 31.897 31.700 -0.103 0.000 1.094 63 H N -0.503 118.493 119.070 -0.123 0.000 2.972 63 H HA -0.029 4.527 4.556 -0.000 0.000 0.343 63 H C 0.100 175.346 175.328 -0.137 0.000 1.054 63 H CA -0.592 55.405 56.048 -0.085 0.000 1.412 63 H CB -0.025 29.745 29.762 0.012 0.000 1.385 63 H HN 0.304 nan 8.280 nan 0.000 0.600 64 F N 3.752 123.643 119.950 -0.099 0.000 2.571 64 F HA -0.056 4.471 4.527 -0.000 0.000 0.390 64 F C 0.219 175.925 175.800 -0.157 0.000 1.043 64 F CA -0.338 57.557 58.000 -0.176 0.000 1.164 64 F CB -0.219 38.685 39.000 -0.160 0.000 1.049 64 F HN 0.477 nan 8.300 nan 0.000 0.552 65 N N 8.196 126.621 118.700 -0.459 0.000 2.711 65 N HA 0.311 5.051 4.740 -0.000 0.000 0.263 65 N C -2.120 173.130 175.510 -0.433 0.000 1.667 65 N CA -1.599 51.176 53.050 -0.459 0.000 0.785 65 N CB 0.639 38.879 38.487 -0.413 0.000 1.231 65 N HN 0.233 nan 8.380 nan 0.000 0.503 66 P HA -0.033 nan 4.420 nan 0.000 0.221 66 P C 0.756 177.936 177.300 -0.200 0.000 1.150 66 P CA 0.808 63.694 63.100 -0.356 0.000 0.800 66 P CB 0.531 31.998 31.700 -0.388 0.000 0.787 67 L N -0.784 120.311 121.223 -0.213 0.000 2.685 67 L HA 0.176 4.516 4.340 -0.000 0.000 0.233 67 L C 0.237 177.073 176.870 -0.057 0.000 1.173 67 L CA -0.232 54.550 54.840 -0.096 0.000 0.961 67 L CB -0.753 41.264 42.059 -0.070 0.000 1.217 67 L HN -0.195 nan 8.230 nan 0.000 0.478 68 S N 1.444 117.104 115.700 -0.067 0.000 3.356 68 S HA -0.158 4.312 4.470 -0.000 0.000 0.376 68 S C 0.391 175.000 174.600 0.016 0.000 0.924 68 S CA 0.580 58.764 58.200 -0.027 0.000 1.316 68 S CB -1.099 62.089 63.200 -0.021 0.000 0.922 68 S HN 0.444 nan 8.310 nan 0.000 0.553 69 R N 0.872 121.415 120.500 0.072 0.000 2.810 69 R HA 0.540 4.880 4.340 -0.000 0.000 0.245 69 R C 0.356 176.738 176.300 0.137 0.000 1.168 69 R CA -0.943 55.202 56.100 0.075 0.000 1.096 69 R CB 0.729 31.050 30.300 0.034 0.000 1.259 69 R HN 0.272 nan 8.270 nan 0.000 0.518 70 K N 0.597 121.008 120.400 0.018 0.000 2.098 70 K HA 0.134 4.454 4.320 -0.000 0.000 0.257 70 K C -0.142 176.245 176.600 -0.355 0.000 0.999 70 K CA -0.559 55.714 56.287 -0.024 0.000 0.924 70 K CB 0.532 33.020 32.500 -0.021 0.000 1.028 70 K HN 0.440 nan 8.250 nan 0.000 0.466 71 H N -0.324 118.421 119.070 -0.542 0.000 2.928 71 H HA 0.209 4.765 4.556 -0.000 0.000 0.338 71 H C -0.010 175.134 175.328 -0.307 0.000 1.047 71 H CA 1.035 56.681 56.048 -0.672 0.000 1.435 71 H CB 0.454 30.072 29.762 -0.240 0.000 1.428 71 H HN 0.658 nan 8.280 nan 0.000 0.590 72 G N 2.057 110.381 108.800 -0.793 0.000 2.975 72 G HA2 0.504 4.464 3.960 -0.000 0.000 0.291 72 G HA3 0.504 4.464 3.960 -0.000 0.000 0.291 72 G C -0.332 174.259 174.900 -0.515 0.000 1.334 72 G CA -0.585 44.201 45.100 -0.523 0.000 0.843 72 G HN 0.887 nan 8.290 nan 0.000 0.548 73 G N -0.659 107.990 108.800 -0.252 0.000 2.507 73 G HA2 0.518 4.478 3.960 -0.000 0.000 0.271 73 G HA3 0.518 4.478 3.960 -0.000 0.000 0.271 73 G C -0.980 173.862 174.900 -0.098 0.000 1.189 73 G CA -0.888 44.127 45.100 -0.142 0.000 0.859 73 G HN 0.321 nan 8.290 nan 0.000 0.542 74 P HA -0.049 nan 4.420 nan 0.000 0.222 74 P C 1.129 178.428 177.300 -0.001 0.000 1.147 74 P CA 1.097 64.196 63.100 -0.002 0.000 0.790 74 P CB 0.359 32.084 31.700 0.042 0.000 0.780 75 K N -0.894 119.501 120.400 -0.009 0.000 2.361 75 K HA 0.035 4.355 4.320 -0.000 0.000 0.196 75 K C 0.428 177.017 176.600 -0.018 0.000 1.039 75 K CA 0.147 56.431 56.287 -0.006 0.000 1.001 75 K CB -0.076 32.422 32.500 -0.003 0.000 0.795 75 K HN 0.159 nan 8.250 nan 0.000 0.495 76 D N 0.592 120.969 120.400 -0.038 0.000 2.339 76 D HA -0.051 4.589 4.640 -0.000 0.000 0.245 76 D C 1.029 177.305 176.300 -0.040 0.000 1.115 76 D CA 0.104 54.076 54.000 -0.047 0.000 0.917 76 D CB 1.381 42.135 40.800 -0.076 0.000 1.192 76 D HN -0.010 nan 8.370 nan 0.000 0.428 77 E N 0.791 120.971 120.200 -0.034 0.000 2.046 77 E HA -0.144 4.205 4.350 -0.000 0.000 0.190 77 E C -0.102 176.476 176.600 -0.038 0.000 0.982 77 E CA 1.122 57.506 56.400 -0.025 0.000 0.800 77 E CB 0.136 29.826 29.700 -0.018 0.000 0.756 77 E HN 0.227 nan 8.360 nan 0.000 0.449 78 E N 1.726 121.895 120.200 -0.053 0.000 2.003 78 E HA 0.182 4.532 4.350 -0.000 0.000 0.279 78 E C -0.359 176.165 176.600 -0.126 0.000 1.132 78 E CA 0.073 56.430 56.400 -0.071 0.000 0.888 78 E CB 0.366 30.029 29.700 -0.062 0.000 1.056 78 E HN 0.357 nan 8.360 nan 0.000 0.399 79 R N 1.069 121.489 120.500 -0.133 0.000 2.716 79 R HA 0.425 4.765 4.340 -0.000 0.000 0.271 79 R C -0.651 175.570 176.300 -0.131 0.000 1.028 79 R CA -0.856 55.115 56.100 -0.216 0.000 0.883 79 R CB 0.898 31.102 30.300 -0.160 0.000 1.250 79 R HN 0.312 nan 8.270 nan 0.000 0.465 80 H N -0.151 118.895 119.070 -0.040 0.000 2.690 80 H HA 0.083 4.639 4.556 -0.000 0.000 0.365 80 H C 1.074 176.334 175.328 -0.113 0.000 1.142 80 H CA -0.595 55.413 56.048 -0.066 0.000 1.417 80 H CB 1.459 31.251 29.762 0.050 0.000 1.446 80 H HN 0.264 nan 8.280 nan 0.000 0.599 81 V N 2.340 122.177 119.914 -0.129 0.000 2.392 81 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 81 V C 2.280 178.383 176.094 0.014 0.000 1.059 81 V CA 2.348 64.538 62.300 -0.183 0.000 1.051 81 V CB -0.703 30.767 31.823 -0.588 0.000 0.658 81 V HN 1.074 nan 8.190 nan 0.000 0.455 82 G N -0.853 107.996 108.800 0.080 0.000 2.848 82 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.208 82 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.208 82 G C 0.181 175.124 174.900 0.071 0.000 1.152 82 G CA -0.072 45.111 45.100 0.138 0.000 0.789 82 G HN 0.451 nan 8.290 nan 0.000 0.531 83 D N 0.660 121.118 120.400 0.097 0.000 2.383 83 D HA 0.210 4.850 4.640 -0.000 0.000 0.245 83 D C 1.050 177.385 176.300 0.057 0.000 1.263 83 D CA 0.063 54.104 54.000 0.069 0.000 0.936 83 D CB 1.105 41.901 40.800 -0.008 0.000 1.053 83 D HN 0.103 nan 8.370 nan 0.000 0.507 84 L N 1.510 122.781 121.223 0.079 0.000 2.700 84 L HA 0.257 4.597 4.340 -0.000 0.000 0.234 84 L C 1.519 178.518 176.870 0.215 0.000 1.156 84 L CA -0.225 54.712 54.840 0.162 0.000 0.946 84 L CB -0.256 41.927 42.059 0.207 0.000 1.216 84 L HN 0.571 nan 8.230 nan 0.000 0.493 85 G N 0.856 109.746 108.800 0.150 0.000 2.509 85 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.259 85 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.259 85 G C -0.251 174.761 174.900 0.186 0.000 1.169 85 G CA -0.421 44.758 45.100 0.132 0.000 0.953 85 G HN 0.272 nan 8.290 nan 0.000 0.563 86 N N 0.014 118.798 118.700 0.141 0.000 2.404 86 N HA 0.648 5.388 4.740 -0.000 0.000 0.297 86 N C 0.153 175.701 175.510 0.064 0.000 1.163 86 N CA 0.270 53.398 53.050 0.131 0.000 0.864 86 N CB 2.104 40.637 38.487 0.077 0.000 1.247 86 N HN 1.274 nan 8.380 nan 0.000 0.510 87 V N -1.731 118.198 119.914 0.026 0.000 2.881 87 V HA 0.745 4.864 4.120 -0.000 0.000 0.316 87 V C -0.086 176.018 176.094 0.016 0.000 1.070 87 V CA -0.508 61.739 62.300 -0.088 0.000 0.976 87 V CB 1.645 33.279 31.823 -0.315 0.000 1.038 87 V HN 0.573 nan 8.190 nan 0.000 0.446 88 T N 2.600 117.150 114.554 -0.006 0.000 2.809 88 T HA 0.764 5.114 4.350 -0.000 0.000 0.284 88 T C -0.019 174.701 174.700 0.035 0.000 0.992 88 T CA 0.084 62.206 62.100 0.037 0.000 0.957 88 T CB 1.198 70.073 68.868 0.012 0.000 0.942 88 T HN 1.325 nan 8.240 nan 0.000 0.439 89 A N 3.508 126.384 122.820 0.093 0.000 2.328 89 A HA 0.597 4.917 4.320 -0.000 0.000 0.284 89 A C 0.433 178.043 177.584 0.043 0.000 1.160 89 A CA -0.837 51.233 52.037 0.054 0.000 0.818 89 A CB 0.133 19.178 19.000 0.075 0.000 1.087 89 A HN 0.876 nan 8.150 nan 0.000 0.504 90 D N 1.657 122.068 120.400 0.017 0.000 2.414 90 D HA 0.065 4.705 4.640 -0.000 0.000 0.259 90 D C 1.005 177.316 176.300 0.018 0.000 1.269 90 D CA -0.315 53.694 54.000 0.014 0.000 1.028 90 D CB 0.390 41.192 40.800 0.004 0.000 1.093 90 D HN 0.447 nan 8.370 nan 0.000 0.545 91 K N -0.917 119.491 120.400 0.013 0.000 2.074 91 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 91 K C 0.933 177.540 176.600 0.011 0.000 1.048 91 K CA 1.816 58.111 56.287 0.013 0.000 0.926 91 K CB -0.118 32.387 32.500 0.009 0.000 0.713 91 K HN 0.354 nan 8.250 nan 0.000 0.444 92 D N -1.164 119.240 120.400 0.006 0.000 2.363 92 D HA 0.020 4.660 4.640 -0.000 0.000 0.226 92 D C 0.873 177.172 176.300 -0.001 0.000 1.020 92 D CA 1.138 55.139 54.000 0.002 0.000 0.892 92 D CB 0.452 41.252 40.800 -0.001 0.000 0.900 92 D HN 0.534 nan 8.370 nan 0.000 0.531 93 G N 0.144 108.945 108.800 0.001 0.000 2.132 93 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.234 93 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.234 93 G C 0.158 175.041 174.900 -0.029 0.000 0.989 93 G CA 0.049 45.144 45.100 -0.009 0.000 0.676 93 G HN 0.268 nan 8.290 nan 0.000 0.522 94 V N 0.847 120.748 119.914 -0.022 0.000 2.370 94 V HA 0.757 4.877 4.120 -0.000 0.000 0.283 94 V C 0.636 176.710 176.094 -0.034 0.000 1.023 94 V CA -0.219 62.062 62.300 -0.031 0.000 0.857 94 V CB 1.500 33.310 31.823 -0.022 0.000 0.985 94 V HN 1.113 nan 8.190 nan 0.000 0.443 95 A N 3.742 126.528 122.820 -0.056 0.000 2.260 95 A HA 0.504 4.823 4.320 -0.000 0.000 0.312 95 A C -0.142 177.395 177.584 -0.077 0.000 1.321 95 A CA -0.551 51.446 52.037 -0.068 0.000 0.928 95 A CB 0.060 19.000 19.000 -0.099 0.000 1.158 95 A HN 0.769 nan 8.150 nan 0.000 0.542 96 D N 3.132 123.499 120.400 -0.055 0.000 2.441 96 D HA 0.230 4.870 4.640 -0.000 0.000 0.221 96 D C -0.024 176.241 176.300 -0.058 0.000 1.156 96 D CA 0.235 54.211 54.000 -0.040 0.000 0.896 96 D CB 1.203 41.996 40.800 -0.012 0.000 1.028 96 D HN 0.227 nan 8.370 nan 0.000 0.509 97 V N 1.879 121.733 119.914 -0.100 0.000 2.572 97 V HA 0.170 4.290 4.120 -0.000 0.000 0.291 97 V C 0.733 176.809 176.094 -0.030 0.000 1.039 97 V CA 0.243 62.449 62.300 -0.156 0.000 1.055 97 V CB 1.263 32.891 31.823 -0.326 0.000 0.969 97 V HN 0.421 nan 8.190 nan 0.000 0.482 98 S N 5.942 121.628 115.700 -0.024 0.000 2.737 98 S HA 0.678 5.148 4.470 -0.000 0.000 0.269 98 S C -1.065 173.552 174.600 0.029 0.000 1.150 98 S CA -0.486 57.739 58.200 0.043 0.000 1.077 98 S CB 0.328 63.547 63.200 0.033 0.000 1.075 98 S HN 0.543 nan 8.310 nan 0.000 0.476 99 I N 3.065 123.674 120.570 0.065 0.000 2.730 99 I HA 0.527 4.697 4.170 -0.000 0.000 0.298 99 I C -0.376 175.804 176.117 0.106 0.000 1.089 99 I CA -0.631 60.719 61.300 0.083 0.000 1.041 99 I CB 2.320 40.395 38.000 0.125 0.000 1.235 99 I HN 0.546 nan 8.210 nan 0.000 0.423 100 E N 3.898 124.153 120.200 0.092 0.000 2.224 100 E HA 0.421 4.771 4.350 -0.000 0.000 0.265 100 E C -1.871 174.790 176.600 0.101 0.000 0.878 100 E CA -0.520 55.939 56.400 0.098 0.000 0.759 100 E CB 2.049 31.789 29.700 0.067 0.000 1.164 100 E HN 0.576 nan 8.360 nan 0.000 0.414 101 D N 1.471 121.946 120.400 0.124 0.000 2.738 101 D HA 0.334 4.974 4.640 -0.000 0.000 0.237 101 D C -0.516 175.852 176.300 0.113 0.000 1.123 101 D CA -0.430 53.641 54.000 0.118 0.000 0.856 101 D CB 1.985 42.871 40.800 0.143 0.000 1.552 101 D HN 0.220 nan 8.370 nan 0.000 0.480 102 S N 0.890 116.646 115.700 0.093 0.000 2.603 102 S HA 0.086 4.556 4.470 -0.000 0.000 0.232 102 S C 1.399 176.055 174.600 0.093 0.000 1.016 102 S CA -0.256 57.994 58.200 0.083 0.000 0.976 102 S CB 0.673 63.907 63.200 0.058 0.000 0.921 102 S HN 0.386 nan 8.310 nan 0.000 0.516 103 V N 2.686 122.667 119.914 0.112 0.000 2.535 103 V HA 0.136 4.255 4.120 -0.000 0.000 0.246 103 V C 1.075 177.303 176.094 0.222 0.000 1.045 103 V CA 0.709 63.101 62.300 0.154 0.000 1.058 103 V CB -0.463 31.428 31.823 0.112 0.000 0.689 103 V HN 0.562 nan 8.190 nan 0.000 0.461 104 I N -1.565 119.113 120.570 0.180 0.000 2.823 104 I HA 0.546 4.716 4.170 -0.000 0.000 0.290 104 I C 0.060 176.281 176.117 0.174 0.000 1.091 104 I CA 0.423 61.841 61.300 0.198 0.000 1.365 104 I CB 1.111 39.217 38.000 0.176 0.000 1.427 104 I HN 0.053 nan 8.210 nan 0.000 0.583 105 S N 3.201 118.998 115.700 0.162 0.000 2.579 105 S HA 0.561 5.031 4.470 -0.000 0.000 0.272 105 S C -0.068 174.563 174.600 0.052 0.000 1.141 105 S CA -0.893 57.373 58.200 0.109 0.000 0.843 105 S CB 1.675 64.936 63.200 0.102 0.000 1.122 105 S HN 0.708 nan 8.310 nan 0.000 0.468 106 L N 2.501 123.744 121.223 0.034 0.000 2.700 106 L HA 0.363 4.703 4.340 -0.000 0.000 0.234 106 L C 0.287 177.158 176.870 0.000 0.000 1.156 106 L CA -0.122 54.712 54.840 -0.009 0.000 0.946 106 L CB -0.260 41.804 42.059 0.007 0.000 1.216 106 L HN 0.659 nan 8.230 nan 0.000 0.493 107 S N -1.979 113.733 115.700 0.021 0.000 2.615 107 S HA 0.828 5.298 4.470 -0.000 0.000 0.269 107 S C -0.040 174.582 174.600 0.037 0.000 1.161 107 S CA -0.203 58.010 58.200 0.020 0.000 0.817 107 S CB 2.100 65.310 63.200 0.017 0.000 1.131 107 S HN 0.318 nan 8.310 nan 0.000 0.467 108 G N 1.433 110.254 108.800 0.034 0.000 2.593 108 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.237 108 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.237 108 G C -0.229 174.725 174.900 0.089 0.000 1.312 108 G CA 0.651 45.776 45.100 0.042 0.000 0.896 108 G HN 0.910 nan 8.290 nan 0.000 0.574 109 D N -0.532 119.938 120.400 0.115 0.000 2.289 109 D HA 0.140 4.780 4.640 -0.000 0.000 0.207 109 D C 1.550 178.102 176.300 0.420 0.000 0.966 109 D CA 1.205 55.336 54.000 0.217 0.000 0.868 109 D CB -0.041 40.876 40.800 0.195 0.000 0.943 109 D HN 0.609 nan 8.370 nan 0.000 0.514 110 H N -0.524 118.639 119.070 0.154 0.000 2.507 110 H HA 0.233 4.788 4.556 -0.000 0.000 0.294 110 H C 0.061 175.559 175.328 0.283 0.000 1.064 110 H CA -0.817 55.383 56.048 0.254 0.000 1.138 110 H CB 0.166 29.996 29.762 0.115 0.000 1.515 110 H HN 0.136 nan 8.280 nan 0.000 0.547 111 C N 2.271 121.722 119.300 0.253 0.000 2.648 111 C HA 0.049 4.509 4.460 -0.000 0.000 0.419 111 C C 2.001 176.918 174.990 -0.123 0.000 1.352 111 C CA -0.177 58.875 59.018 0.055 0.000 1.816 111 C CB -1.211 26.534 27.740 0.007 0.000 2.598 111 C HN 0.704 nan 8.230 nan 0.000 0.598 112 I N 3.975 124.433 120.570 -0.186 0.000 4.082 112 I HA 0.384 4.554 4.170 -0.000 0.000 0.337 112 I C 0.429 176.335 176.117 -0.351 0.000 1.352 112 I CA -0.169 60.919 61.300 -0.355 0.000 1.097 112 I CB -0.283 37.544 38.000 -0.289 0.000 1.048 112 I HN 0.463 nan 8.210 nan 0.000 0.393 113 I N 3.825 124.234 120.570 -0.268 0.000 2.668 113 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 113 I C 1.479 177.481 176.117 -0.191 0.000 1.168 113 I CA 1.495 62.661 61.300 -0.222 0.000 1.424 113 I CB 0.382 38.291 38.000 -0.152 0.000 1.377 113 I HN 0.571 nan 8.210 nan 0.000 0.560 114 G N 4.947 113.647 108.800 -0.167 0.000 2.157 114 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 114 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 114 G C 0.320 175.133 174.900 -0.144 0.000 0.979 114 G CA -0.309 44.715 45.100 -0.126 0.000 0.650 114 G HN 0.607 nan 8.290 nan 0.000 0.529 115 R N -0.611 119.760 120.500 -0.215 0.000 2.893 115 R HA 0.699 5.039 4.340 -0.000 0.000 0.245 115 R C -0.555 175.643 176.300 -0.170 0.000 1.192 115 R CA -0.489 55.471 56.100 -0.232 0.000 1.077 115 R CB 0.816 30.866 30.300 -0.418 0.000 1.253 115 R HN 0.100 nan 8.270 nan 0.000 0.505 116 T N 1.781 116.253 114.554 -0.137 0.000 2.767 116 T HA 0.310 4.660 4.350 -0.000 0.000 0.284 116 T C -0.767 173.871 174.700 -0.103 0.000 0.973 116 T CA -0.529 61.518 62.100 -0.088 0.000 0.996 116 T CB 0.869 69.711 68.868 -0.043 0.000 0.927 116 T HN 0.159 nan 8.240 nan 0.000 0.456 117 L N 5.068 126.239 121.223 -0.086 0.000 2.307 117 L HA 0.835 5.175 4.340 -0.000 0.000 0.282 117 L C -0.705 176.106 176.870 -0.099 0.000 1.051 117 L CA -0.378 54.391 54.840 -0.119 0.000 0.804 117 L CB 1.338 43.368 42.059 -0.048 0.000 1.197 117 L HN 0.452 nan 8.230 nan 0.000 0.431 118 V N 5.692 125.523 119.914 -0.139 0.000 2.888 118 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 118 V C -1.564 174.543 176.094 0.023 0.000 1.114 118 V CA -0.539 61.722 62.300 -0.065 0.000 0.940 118 V CB 2.471 34.249 31.823 -0.075 0.000 1.021 118 V HN 0.657 nan 8.190 nan 0.000 0.426 119 V N 6.246 126.201 119.914 0.068 0.000 2.628 119 V HA 0.704 4.824 4.120 -0.000 0.000 0.306 119 V C -0.657 175.475 176.094 0.064 0.000 1.045 119 V CA -0.241 62.181 62.300 0.203 0.000 0.905 119 V CB 1.861 33.825 31.823 0.235 0.000 0.997 119 V HN 1.020 nan 8.190 nan 0.000 0.436 120 H N 3.371 122.544 119.070 0.171 0.000 2.676 120 H HA 0.342 4.898 4.556 -0.000 0.000 0.352 120 H C 0.488 175.968 175.328 0.253 0.000 1.193 120 H CA 0.224 56.369 56.048 0.161 0.000 1.243 120 H CB 2.216 32.061 29.762 0.140 0.000 1.751 120 H HN 0.875 nan 8.280 nan 0.000 0.567 121 E N 1.074 121.470 120.200 0.327 0.000 2.152 121 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 121 E C -0.323 176.431 176.600 0.256 0.000 0.983 121 E CA 0.938 57.520 56.400 0.304 0.000 0.818 121 E CB 0.473 30.277 29.700 0.172 0.000 0.758 121 E HN 0.326 nan 8.360 nan 0.000 0.467 122 K N 0.010 120.501 120.400 0.151 0.000 2.346 122 K HA 0.613 4.933 4.320 -0.000 0.000 0.238 122 K C -0.907 175.674 176.600 -0.032 0.000 1.039 122 K CA -0.681 55.594 56.287 -0.021 0.000 0.861 122 K CB 1.746 34.250 32.500 0.006 0.000 1.278 122 K HN 0.119 nan 8.250 nan 0.000 0.460 123 A N 1.057 123.827 122.820 -0.083 0.000 2.445 123 A HA 0.027 4.347 4.320 -0.000 0.000 0.242 123 A C -0.347 177.241 177.584 0.008 0.000 1.075 123 A CA 0.050 52.066 52.037 -0.035 0.000 0.777 123 A CB 0.033 19.006 19.000 -0.045 0.000 1.013 123 A HN 0.674 nan 8.150 nan 0.000 0.493 124 D N 1.237 121.664 120.400 0.045 0.000 2.371 124 D HA 0.096 4.736 4.640 -0.000 0.000 0.256 124 D C 0.458 176.809 176.300 0.086 0.000 1.193 124 D CA -0.057 53.992 54.000 0.080 0.000 0.881 124 D CB 0.891 41.780 40.800 0.147 0.000 1.143 124 D HN 0.528 nan 8.370 nan 0.000 0.473 125 D N 3.834 124.284 120.400 0.084 0.000 2.349 125 D HA -0.083 4.556 4.640 -0.000 0.000 0.224 125 D C 1.214 177.561 176.300 0.077 0.000 1.029 125 D CA -0.032 54.005 54.000 0.062 0.000 0.879 125 D CB -0.536 40.286 40.800 0.036 0.000 0.906 125 D HN 0.577 nan 8.370 nan 0.000 0.528 126 L N -1.537 119.767 121.223 0.135 0.000 4.040 126 L HA -0.210 4.129 4.340 -0.000 0.000 0.410 126 L C 1.274 178.140 176.870 -0.007 0.000 1.187 126 L CA 0.179 55.031 54.840 0.019 0.000 0.956 126 L CB -2.235 39.810 42.059 -0.024 0.000 2.022 126 L HN 0.413 nan 8.230 nan 0.000 0.897 127 G N -0.631 108.250 108.800 0.135 0.000 2.141 127 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 127 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 127 G C 0.569 175.492 174.900 0.037 0.000 0.982 127 G CA 0.512 45.665 45.100 0.089 0.000 0.662 127 G HN 0.499 nan 8.290 nan 0.000 0.527 128 K N 0.060 120.480 120.400 0.033 0.000 2.414 128 K HA 0.314 4.634 4.320 -0.000 0.000 0.204 128 K C 2.084 178.692 176.600 0.014 0.000 1.026 128 K CA 0.326 56.622 56.287 0.015 0.000 1.108 128 K CB 0.733 33.237 32.500 0.007 0.000 0.855 128 K HN 0.260 nan 8.250 nan 0.000 0.517 129 G N 0.647 109.458 108.800 0.019 0.000 2.712 129 G HA2 0.011 3.971 3.960 -0.000 0.000 0.212 129 G HA3 0.011 3.971 3.960 -0.000 0.000 0.212 129 G C 0.982 175.885 174.900 0.006 0.000 1.142 129 G CA 0.443 45.549 45.100 0.011 0.000 0.789 129 G HN 0.372 nan 8.290 nan 0.000 0.535 130 G N 0.038 108.841 108.800 0.006 0.000 2.160 130 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 130 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 130 G C 0.076 174.977 174.900 0.002 0.000 1.008 130 G CA 0.587 45.689 45.100 0.003 0.000 0.724 130 G HN 1.105 nan 8.290 nan 0.000 0.514 131 N N -1.714 116.987 118.700 0.001 0.000 2.697 131 N HA 0.485 5.225 4.740 -0.000 0.000 0.272 131 N C 0.602 176.110 175.510 -0.004 0.000 1.381 131 N CA -0.435 52.614 53.050 -0.002 0.000 0.797 131 N CB 0.629 39.114 38.487 -0.003 0.000 1.523 131 N HN 0.031 nan 8.380 nan 0.000 0.518 132 E N -0.476 119.721 120.200 -0.006 0.000 2.077 132 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 132 E C 0.816 177.406 176.600 -0.017 0.000 0.989 132 E CA 1.287 57.682 56.400 -0.009 0.000 0.800 132 E CB 0.110 29.805 29.700 -0.009 0.000 0.746 132 E HN 0.693 nan 8.360 nan 0.000 0.452 133 E N 0.206 120.391 120.200 -0.025 0.000 2.106 133 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 133 E C 1.932 178.494 176.600 -0.063 0.000 0.984 133 E CA 1.245 57.617 56.400 -0.047 0.000 0.806 133 E CB -0.334 29.342 29.700 -0.040 0.000 0.750 133 E HN 0.085 nan 8.360 nan 0.000 0.458 134 S N -0.863 114.818 115.700 -0.031 0.000 2.365 134 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 134 S C 1.852 176.471 174.600 0.032 0.000 1.039 134 S CA 2.154 60.351 58.200 -0.006 0.000 1.033 134 S CB -0.693 62.517 63.200 0.017 0.000 0.887 134 S HN 0.600 nan 8.310 nan 0.000 0.447 135 T N -2.018 112.551 114.554 0.024 0.000 3.169 135 T HA 0.341 4.691 4.350 -0.000 0.000 0.250 135 T C 1.243 175.970 174.700 0.046 0.000 1.111 135 T CA 0.048 62.180 62.100 0.053 0.000 1.010 135 T CB 0.129 69.013 68.868 0.027 0.000 0.984 135 T HN 0.329 nan 8.240 nan 0.000 0.537 136 K N 1.220 121.602 120.400 -0.028 0.000 2.216 136 K HA 0.120 4.440 4.320 -0.000 0.000 0.207 136 K C 2.316 178.762 176.600 -0.257 0.000 1.041 136 K CA 1.193 57.439 56.287 -0.068 0.000 0.966 136 K CB 0.365 32.809 32.500 -0.094 0.000 0.955 136 K HN 0.424 nan 8.250 nan 0.000 0.468 137 T N -4.225 110.087 114.554 -0.403 0.000 2.986 137 T HA 0.237 4.587 4.350 -0.000 0.000 0.264 137 T C 1.190 175.464 174.700 -0.711 0.000 0.964 137 T CA 0.389 62.145 62.100 -0.574 0.000 0.895 137 T CB 1.131 69.823 68.868 -0.293 0.000 1.163 137 T HN 0.291 nan 8.240 nan 0.000 0.517 138 G N 2.399 110.844 108.800 -0.592 0.000 2.136 138 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 138 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 138 G C 0.316 175.153 174.900 -0.104 0.000 0.989 138 G CA 0.045 45.006 45.100 -0.232 0.000 0.682 138 G HN 0.666 nan 8.290 nan 0.000 0.522 139 N N -1.903 116.723 118.700 -0.125 0.000 2.727 139 N HA -0.228 4.511 4.740 -0.000 0.000 0.249 139 N C 1.244 176.720 175.510 -0.056 0.000 1.048 139 N CA 1.545 54.555 53.050 -0.066 0.000 0.714 139 N CB -1.275 37.194 38.487 -0.030 0.000 0.959 139 N HN 1.620 nan 8.380 nan 0.000 0.544 140 A N -0.433 122.314 122.820 -0.122 0.000 2.278 140 A HA 0.510 4.830 4.320 -0.000 0.000 0.212 140 A C 1.526 179.151 177.584 0.069 0.000 1.213 140 A CA 1.281 53.261 52.037 -0.094 0.000 0.840 140 A CB -0.118 18.714 19.000 -0.280 0.000 0.866 140 A HN 1.175 nan 8.150 nan 0.000 0.489 141 G N -0.475 108.378 108.800 0.089 0.000 2.553 141 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.242 141 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.242 141 G C 0.136 175.194 174.900 0.264 0.000 1.277 141 G CA -0.286 44.901 45.100 0.146 0.000 0.910 141 G HN 0.966 nan 8.290 nan 0.000 0.576 142 S N 0.533 116.340 115.700 0.178 0.000 2.568 142 S HA 0.361 4.831 4.470 -0.000 0.000 0.282 142 S C 0.888 175.513 174.600 0.043 0.000 1.338 142 S CA -0.003 58.266 58.200 0.115 0.000 1.045 142 S CB 0.596 63.832 63.200 0.061 0.000 0.873 142 S HN 0.668 nan 8.310 nan 0.000 0.516 143 R N 1.837 122.261 120.500 -0.126 0.000 2.316 143 R HA 0.184 4.524 4.340 -0.000 0.000 0.314 143 R C 0.664 176.865 176.300 -0.164 0.000 1.069 143 R CA -0.149 55.728 56.100 -0.372 0.000 0.959 143 R CB 0.123 30.258 30.300 -0.275 0.000 0.987 143 R HN 0.618 nan 8.270 nan 0.000 0.446 144 L N 1.623 122.761 121.223 -0.141 0.000 2.298 144 L HA 0.268 4.608 4.340 -0.000 0.000 0.209 144 L C 0.641 177.479 176.870 -0.053 0.000 1.084 144 L CA 0.321 55.126 54.840 -0.059 0.000 0.816 144 L CB 0.239 42.282 42.059 -0.028 0.000 0.967 144 L HN 0.664 nan 8.230 nan 0.000 0.460 145 A N -0.784 122.000 122.820 -0.061 0.000 2.594 145 A HA 0.578 4.898 4.320 -0.000 0.000 0.296 145 A C -1.102 176.461 177.584 -0.035 0.000 1.061 145 A CA -0.631 51.384 52.037 -0.037 0.000 0.689 145 A CB 1.091 20.079 19.000 -0.020 0.000 1.280 145 A HN 0.229 nan 8.150 nan 0.000 0.406 146 C N -0.418 118.866 119.300 -0.026 0.000 3.332 146 C HA 1.082 5.542 4.460 -0.000 0.000 0.329 146 C C 0.182 175.165 174.990 -0.012 0.000 1.434 146 C CA 0.017 59.021 59.018 -0.023 0.000 1.314 146 C CB 1.249 28.968 27.740 -0.036 0.000 1.664 146 C HN 2.530 nan 8.230 nan 0.000 0.457 147 G N -0.237 108.556 108.800 -0.011 0.000 2.576 147 G HA2 0.608 4.568 3.960 -0.000 0.000 0.290 147 G HA3 0.608 4.568 3.960 -0.000 0.000 0.290 147 G C -1.750 173.138 174.900 -0.019 0.000 1.442 147 G CA -0.417 44.678 45.100 -0.009 0.000 0.792 147 G HN 1.309 nan 8.290 nan 0.000 0.491 148 V N 0.927 120.827 119.914 -0.024 0.000 2.546 148 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 148 V C 0.497 176.561 176.094 -0.050 0.000 1.050 148 V CA -0.415 61.859 62.300 -0.044 0.000 0.981 148 V CB 1.346 33.146 31.823 -0.039 0.000 0.990 148 V HN 0.545 nan 8.190 nan 0.000 0.474 149 I N 4.185 124.696 120.570 -0.098 0.000 2.379 149 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 149 I C 0.973 177.018 176.117 -0.120 0.000 1.063 149 I CA 0.582 61.800 61.300 -0.136 0.000 1.351 149 I CB 0.626 38.430 38.000 -0.327 0.000 1.410 149 I HN 0.752 nan 8.210 nan 0.000 0.505 150 G N 6.492 115.251 108.800 -0.069 0.000 2.454 150 G HA2 0.672 4.632 3.960 -0.000 0.000 0.329 150 G HA3 0.672 4.632 3.960 -0.000 0.000 0.329 150 G C -0.395 174.480 174.900 -0.042 0.000 1.177 150 G CA -0.841 44.228 45.100 -0.052 0.000 0.951 150 G HN 0.481 nan 8.290 nan 0.000 0.485 151 I N 1.133 121.682 120.570 -0.035 0.000 2.618 151 I HA 0.311 4.480 4.170 -0.000 0.000 0.284 151 I C 0.956 177.074 176.117 0.001 0.000 1.146 151 I CA 0.167 61.456 61.300 -0.017 0.000 1.425 151 I CB 0.940 38.931 38.000 -0.015 0.000 1.383 151 I HN 0.494 nan 8.210 nan 0.000 0.562 152 A N 6.109 128.940 122.820 0.018 0.000 2.322 152 A HA 0.521 4.841 4.320 -0.000 0.000 0.327 152 A C -0.370 177.234 177.584 0.033 0.000 1.134 152 A CA -0.578 51.474 52.037 0.025 0.000 0.831 152 A CB 1.385 20.404 19.000 0.032 0.000 1.288 152 A HN 0.731 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481