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 2wz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGVTE GLHGFHVHEF 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 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 T N 2.563 117.159 114.554 0.069 0.000 2.837 2 T HA 0.586 4.924 4.350 -0.020 0.000 0.285 2 T C -0.097 174.661 174.700 0.096 0.000 0.984 2 T CA -0.111 62.029 62.100 0.067 0.000 1.049 2 T CB 1.065 69.964 68.868 0.051 0.000 0.947 2 T HN 0.568 nan 8.240 nan 0.000 0.472 3 K N 1.097 121.549 120.400 0.087 0.000 2.426 3 K HA 0.814 5.122 4.320 -0.020 0.000 0.251 3 K C -0.939 175.710 176.600 0.081 0.000 0.941 3 K CA -0.927 55.428 56.287 0.114 0.000 0.808 3 K CB 2.536 35.104 32.500 0.114 0.000 1.265 3 K HN 0.667 nan 8.250 nan 0.000 0.432 4 A N 1.136 124.028 122.820 0.120 0.000 2.569 4 A HA 0.852 5.160 4.320 -0.020 0.000 0.290 4 A C -1.678 176.026 177.584 0.200 0.000 1.136 4 A CA -0.747 51.344 52.037 0.089 0.000 0.710 4 A CB 2.073 21.031 19.000 -0.070 0.000 1.303 4 A HN 0.414 nan 8.150 nan 0.000 0.413 5 V N -0.934 119.071 119.914 0.151 0.000 3.120 5 V HA 0.692 4.800 4.120 -0.020 0.000 0.303 5 V C -1.592 174.582 176.094 0.133 0.000 1.238 5 V CA -0.215 62.160 62.300 0.126 0.000 1.008 5 V CB 1.806 33.637 31.823 0.013 0.000 1.064 5 V HN 1.834 nan 8.190 nan 0.000 0.434 6 C N 5.229 124.601 119.300 0.121 0.000 2.642 6 C HA 0.740 5.188 4.460 -0.020 0.000 0.344 6 C C -0.911 174.098 174.990 0.032 0.000 1.110 6 C CA -0.340 58.734 59.018 0.094 0.000 1.298 6 C CB 0.798 28.651 27.740 0.189 0.000 1.827 6 C HN 0.843 nan 8.230 nan 0.000 0.467 7 V N 7.261 127.182 119.914 0.011 0.000 2.348 7 V HA 0.381 4.489 4.120 -0.020 0.000 0.270 7 V C -0.087 176.006 176.094 -0.002 0.000 1.037 7 V CA -0.152 62.146 62.300 -0.004 0.000 0.872 7 V CB 0.955 32.772 31.823 -0.010 0.000 1.002 7 V HN 0.701 nan 8.190 nan 0.000 0.464 8 L N 6.599 127.821 121.223 -0.001 0.000 2.292 8 L HA 0.574 4.902 4.340 -0.020 0.000 0.284 8 L C 0.214 177.073 176.870 -0.018 0.000 1.065 8 L CA 0.387 55.224 54.840 -0.005 0.000 0.806 8 L CB 0.892 42.958 42.059 0.012 0.000 1.175 8 L HN 0.562 nan 8.230 nan 0.000 0.431 9 K N 1.151 121.536 120.400 -0.025 0.000 2.536 9 K HA 0.841 5.149 4.320 -0.020 0.000 0.269 9 K C -0.356 176.224 176.600 -0.033 0.000 0.965 9 K CA -0.836 55.434 56.287 -0.027 0.000 0.860 9 K CB 2.527 35.013 32.500 -0.023 0.000 1.423 9 K HN 0.681 nan 8.250 nan 0.000 0.438 10 G N -0.296 108.485 108.800 -0.032 0.000 3.085 10 G HA2 0.167 4.116 3.960 -0.020 0.000 0.264 10 G HA3 0.167 4.116 3.960 -0.020 0.000 0.264 10 G C -0.521 174.364 174.900 -0.025 0.000 1.206 10 G CA -0.344 44.736 45.100 -0.033 0.000 0.809 10 G HN 0.524 nan 8.290 nan 0.000 0.592 11 D N -0.093 120.294 120.400 -0.022 0.000 2.213 11 D HA 0.098 4.726 4.640 -0.020 0.000 0.205 11 D C 1.641 177.932 176.300 -0.014 0.000 0.961 11 D CA 1.118 55.109 54.000 -0.015 0.000 0.853 11 D CB 0.211 41.005 40.800 -0.011 0.000 0.967 11 D HN 0.377 nan 8.370 nan 0.000 0.496 12 G N 1.189 109.980 108.800 -0.016 0.000 2.773 12 G HA2 0.264 4.212 3.960 -0.020 0.000 0.186 12 G HA3 0.264 4.212 3.960 -0.020 0.000 0.186 12 G C -1.603 173.285 174.900 -0.019 0.000 1.411 12 G CA -0.388 44.703 45.100 -0.014 0.000 1.054 12 G HN -0.029 nan 8.290 nan 0.000 0.579 13 P HA 0.167 nan 4.420 nan 0.000 0.249 13 P C 0.062 177.341 177.300 -0.034 0.000 1.229 13 P CA -0.098 62.988 63.100 -0.024 0.000 0.788 13 P CB 0.206 31.893 31.700 -0.021 0.000 1.072 14 V N 2.787 122.676 119.914 -0.042 0.000 2.479 14 V HA 0.102 4.210 4.120 -0.020 0.000 0.281 14 V C 0.613 176.678 176.094 -0.047 0.000 1.031 14 V CA 0.214 62.480 62.300 -0.057 0.000 1.038 14 V CB 0.065 31.844 31.823 -0.073 0.000 0.981 14 V HN 0.289 nan 8.190 nan 0.000 0.478 15 Q N 4.006 123.778 119.800 -0.048 0.000 2.389 15 Q HA 0.858 5.186 4.340 -0.020 0.000 0.277 15 Q C -0.509 175.466 176.000 -0.041 0.000 1.082 15 Q CA -0.930 54.850 55.803 -0.038 0.000 0.810 15 Q CB 2.854 31.573 28.738 -0.031 0.000 1.374 15 Q HN 0.718 nan 8.270 nan 0.000 0.422 16 G N 0.862 109.642 108.800 -0.033 0.000 2.698 16 G HA2 0.604 4.552 3.960 -0.020 0.000 0.293 16 G HA3 0.604 4.552 3.960 -0.020 0.000 0.293 16 G C -2.131 172.750 174.900 -0.032 0.000 1.437 16 G CA -0.616 44.463 45.100 -0.034 0.000 0.852 16 G HN 0.531 nan 8.290 nan 0.000 0.499 17 I N 0.779 121.318 120.570 -0.051 0.000 2.534 17 I HA 0.668 4.826 4.170 -0.020 0.000 0.288 17 I C -1.314 174.726 176.117 -0.128 0.000 1.077 17 I CA -1.314 59.943 61.300 -0.072 0.000 1.051 17 I CB 1.677 39.633 38.000 -0.073 0.000 1.234 17 I HN 0.333 nan 8.210 nan 0.000 0.425 18 I N 7.036 127.513 120.570 -0.156 0.000 2.499 18 I HA 0.432 4.590 4.170 -0.020 0.000 0.288 18 I C -0.723 175.106 176.117 -0.481 0.000 1.048 18 I CA -0.677 60.436 61.300 -0.312 0.000 1.062 18 I CB 1.841 39.731 38.000 -0.182 0.000 1.238 18 I HN 0.501 nan 8.210 nan 0.000 0.426 19 N N 5.572 123.749 118.700 -0.872 0.000 2.405 19 N HA 0.618 5.346 4.740 -0.020 0.000 0.299 19 N C -1.287 173.534 175.510 -1.149 0.000 1.075 19 N CA -0.292 52.148 53.050 -1.016 0.000 0.884 19 N CB 2.363 39.801 38.487 -1.747 0.000 1.194 19 N HN 0.228 nan 8.380 nan 0.000 0.491 20 F N 0.232 119.949 119.950 -0.388 0.000 2.532 20 F HA 0.420 4.935 4.527 -0.019 0.000 0.321 20 F C 0.495 176.349 175.800 0.089 0.000 1.089 20 F CA -0.778 57.174 58.000 -0.080 0.000 0.926 20 F CB 1.992 40.979 39.000 -0.022 0.000 1.168 20 F HN 0.323 nan 8.300 nan 0.000 0.459 21 E N 1.997 122.464 120.200 0.445 0.000 2.308 21 E HA 0.327 4.665 4.350 -0.020 0.000 0.275 21 E C -1.850 174.906 176.600 0.259 0.000 0.890 21 E CA -0.707 55.911 56.400 0.364 0.000 0.754 21 E CB 2.102 32.079 29.700 0.461 0.000 1.207 21 E HN 0.730 nan 8.360 nan 0.000 0.426 22 Q N 4.210 124.118 119.800 0.180 0.000 2.294 22 Q HA 0.262 4.590 4.340 -0.020 0.000 0.264 22 Q C -0.264 175.794 176.000 0.096 0.000 0.992 22 Q CA -0.357 55.525 55.803 0.131 0.000 0.747 22 Q CB 1.262 30.070 28.738 0.117 0.000 1.262 22 Q HN 0.576 nan 8.270 nan 0.000 0.452 23 K N 1.619 122.066 120.400 0.079 0.000 2.148 23 K HA -0.029 4.279 4.320 -0.020 0.000 0.204 23 K C -0.345 176.283 176.600 0.046 0.000 1.050 23 K CA 1.098 57.419 56.287 0.057 0.000 0.942 23 K CB 0.385 32.911 32.500 0.043 0.000 0.724 23 K HN 0.528 nan 8.250 nan 0.000 0.446 24 E N -0.009 120.218 120.200 0.045 0.000 2.272 24 E HA 0.211 4.549 4.350 -0.020 0.000 0.269 24 E C -1.246 175.376 176.600 0.036 0.000 0.877 24 E CA -0.562 55.859 56.400 0.035 0.000 0.755 24 E CB 2.177 31.895 29.700 0.029 0.000 1.192 24 E HN -0.088 nan 8.360 nan 0.000 0.422 25 S N 3.269 118.985 115.700 0.027 0.000 2.626 25 S HA -0.082 4.376 4.470 -0.020 0.000 0.303 25 S C 0.628 175.240 174.600 0.020 0.000 1.256 25 S CA 0.033 58.246 58.200 0.022 0.000 1.069 25 S CB -0.172 63.036 63.200 0.013 0.000 0.807 25 S HN 0.713 nan 8.310 nan 0.000 0.500 26 N N -0.154 118.558 118.700 0.021 0.000 2.713 26 N HA -0.155 4.573 4.740 -0.020 0.000 0.251 26 N C 0.434 175.962 175.510 0.031 0.000 1.117 26 N CA 1.139 54.200 53.050 0.018 0.000 0.770 26 N CB -1.372 37.115 38.487 -0.001 0.000 1.137 26 N HN 0.790 nan 8.380 nan 0.000 0.566 27 G N 0.643 109.467 108.800 0.040 0.000 2.535 27 G HA2 0.550 4.498 3.960 -0.020 0.000 0.303 27 G HA3 0.550 4.498 3.960 -0.020 0.000 0.303 27 G C -2.385 172.554 174.900 0.064 0.000 1.237 27 G CA -0.708 44.420 45.100 0.046 0.000 0.986 27 G HN -0.045 nan 8.290 nan 0.000 0.494 28 P HA 0.230 nan 4.420 nan 0.000 0.271 28 P C -0.506 176.862 177.300 0.112 0.000 1.218 28 P CA -0.248 62.904 63.100 0.086 0.000 0.780 28 P CB 1.325 33.069 31.700 0.073 0.000 0.901 29 V N 3.831 123.832 119.914 0.145 0.000 2.394 29 V HA 0.231 4.340 4.120 -0.020 0.000 0.282 29 V C 0.767 176.991 176.094 0.217 0.000 1.031 29 V CA -0.530 61.889 62.300 0.199 0.000 0.881 29 V CB 0.944 32.910 31.823 0.239 0.000 0.982 29 V HN 0.423 nan 8.190 nan 0.000 0.451 30 K N 3.536 124.085 120.400 0.249 0.000 2.205 30 K HA 0.632 4.940 4.320 -0.020 0.000 0.279 30 K C -1.066 175.772 176.600 0.397 0.000 1.027 30 K CA -0.465 55.988 56.287 0.276 0.000 0.932 30 K CB 1.993 34.621 32.500 0.214 0.000 1.032 30 K HN 0.441 nan 8.250 nan 0.000 0.466 31 V N 3.911 124.010 119.914 0.308 0.000 2.483 31 V HA 0.474 4.582 4.120 -0.020 0.000 0.297 31 V C -1.032 175.185 176.094 0.205 0.000 1.027 31 V CA -0.884 61.447 62.300 0.051 0.000 0.855 31 V CB 0.617 32.423 31.823 -0.028 0.000 0.995 31 V HN 0.933 nan 8.190 nan 0.000 0.424 32 W N 3.546 124.733 121.300 -0.188 0.000 3.167 32 W HA 0.955 5.606 4.660 -0.016 0.000 0.324 32 W C -0.086 176.357 176.519 -0.126 0.000 1.230 32 W CA -0.102 57.170 57.345 -0.121 0.000 1.184 32 W CB 1.466 30.881 29.460 -0.076 0.000 1.414 32 W HN 0.978 nan 8.180 nan 0.000 0.551 33 G N 0.577 109.355 108.800 -0.037 0.000 2.404 33 G HA2 0.469 4.417 3.960 -0.020 0.000 0.253 33 G HA3 0.469 4.417 3.960 -0.020 0.000 0.253 33 G C -1.506 173.362 174.900 -0.054 0.000 1.253 33 G CA -0.479 44.552 45.100 -0.116 0.000 0.917 33 G HN 0.894 nan 8.290 nan 0.000 0.480 34 S N -0.798 114.856 115.700 -0.077 0.000 2.541 34 S HA 0.772 5.230 4.470 -0.020 0.000 0.271 34 S C -0.959 173.593 174.600 -0.080 0.000 1.133 34 S CA -0.491 57.669 58.200 -0.067 0.000 0.876 34 S CB 1.684 64.861 63.200 -0.038 0.000 1.105 34 S HN 0.692 nan 8.310 nan 0.000 0.470 35 I N 2.579 123.094 120.570 -0.091 0.000 2.533 35 I HA 0.485 4.643 4.170 -0.020 0.000 0.290 35 I C -0.499 175.566 176.117 -0.086 0.000 1.056 35 I CA -0.732 60.513 61.300 -0.092 0.000 1.057 35 I CB 2.147 40.072 38.000 -0.125 0.000 1.240 35 I HN 0.600 nan 8.210 nan 0.000 0.423 36 K N 2.983 123.338 120.400 -0.074 0.000 2.400 36 K HA 0.832 5.140 4.320 -0.020 0.000 0.246 36 K C 0.425 176.981 176.600 -0.072 0.000 0.995 36 K CA -0.563 55.684 56.287 -0.066 0.000 0.840 36 K CB 2.095 34.569 32.500 -0.045 0.000 1.293 36 K HN 0.747 nan 8.250 nan 0.000 0.445 37 G N -0.331 108.432 108.800 -0.063 0.000 2.137 37 G HA2 -0.221 3.727 3.960 -0.020 0.000 0.237 37 G HA3 -0.221 3.727 3.960 -0.020 0.000 0.237 37 G C -0.084 174.768 174.900 -0.080 0.000 1.002 37 G CA 0.152 45.217 45.100 -0.058 0.000 0.702 37 G HN 0.942 nan 8.290 nan 0.000 0.515 38 V N -2.063 117.779 119.914 -0.120 0.000 2.975 38 V HA 0.950 5.058 4.120 -0.020 0.000 0.318 38 V C 0.820 176.889 176.094 -0.041 0.000 1.077 38 V CA -0.119 62.069 62.300 -0.187 0.000 1.000 38 V CB 1.379 32.879 31.823 -0.539 0.000 1.066 38 V HN 1.069 nan 8.190 nan 0.000 0.452 39 T N -0.815 113.792 114.554 0.088 0.000 2.899 39 T HA 0.294 4.632 4.350 -0.020 0.000 0.295 39 T C 0.130 174.968 174.700 0.231 0.000 1.033 39 T CA -0.289 61.908 62.100 0.160 0.000 1.084 39 T CB 0.741 69.712 68.868 0.171 0.000 0.979 39 T HN 1.083 nan 8.240 nan 0.000 0.532 40 E N 0.847 121.117 120.200 0.116 0.000 2.529 40 E HA 0.366 4.704 4.350 -0.020 0.000 0.259 40 E C 0.741 177.383 176.600 0.070 0.000 0.966 40 E CA 0.793 57.245 56.400 0.086 0.000 0.937 40 E CB -0.556 29.169 29.700 0.042 0.000 0.923 40 E HN 1.127 nan 8.360 nan 0.000 0.468 41 G N 2.692 111.523 108.800 0.053 0.000 2.352 41 G HA2 -0.140 3.808 3.960 -0.020 0.000 0.324 41 G HA3 -0.140 3.808 3.960 -0.020 0.000 0.324 41 G C -0.981 173.883 174.900 -0.060 0.000 1.249 41 G CA -0.546 44.541 45.100 -0.022 0.000 1.053 41 G HN 0.559 nan 8.290 nan 0.000 0.492 42 L N 1.322 122.451 121.223 -0.156 0.000 2.350 42 L HA 0.548 4.876 4.340 -0.020 0.000 0.275 42 L C 0.034 176.675 176.870 -0.383 0.000 1.099 42 L CA -0.679 54.079 54.840 -0.137 0.000 0.808 42 L CB 1.056 43.073 42.059 -0.070 0.000 1.149 42 L HN 0.557 nan 8.230 nan 0.000 0.442 43 H N 1.895 120.977 119.070 0.021 0.000 2.689 43 H HA 0.221 4.765 4.556 -0.020 0.000 0.346 43 H C 0.022 175.393 175.328 0.072 0.000 1.037 43 H CA -0.630 55.450 56.048 0.053 0.000 1.234 43 H CB 1.951 31.734 29.762 0.035 0.000 1.572 43 H HN 0.758 nan 8.280 nan 0.000 0.524 44 G N 1.619 110.525 108.800 0.177 0.000 2.491 44 G HA2 0.191 4.140 3.960 -0.020 0.000 0.238 44 G HA3 0.191 4.140 3.960 -0.020 0.000 0.238 44 G C -0.972 173.936 174.900 0.012 0.000 1.277 44 G CA 0.135 45.270 45.100 0.058 0.000 0.851 44 G HN 0.407 nan 8.290 nan 0.000 0.573 45 F N 2.137 121.762 119.950 -0.542 0.000 2.831 45 F HA 0.463 4.979 4.527 -0.018 0.000 0.346 45 F C -0.600 175.007 175.800 -0.323 0.000 1.224 45 F CA -0.927 56.891 58.000 -0.303 0.000 1.048 45 F CB 0.995 39.949 39.000 -0.077 0.000 1.339 45 F HN 0.652 nan 8.300 nan 0.000 0.514 46 H N 2.786 121.827 119.070 -0.049 0.000 2.961 46 H HA 0.669 5.212 4.556 -0.021 0.000 0.371 46 H C -1.265 174.014 175.328 -0.082 0.000 1.190 46 H CA -1.474 54.506 56.048 -0.113 0.000 1.138 46 H CB 2.066 31.683 29.762 -0.241 0.000 1.816 46 H HN 0.200 nan 8.280 nan 0.000 0.551 47 V N 2.777 122.729 119.914 0.064 0.000 2.432 47 V HA 0.097 4.205 4.120 -0.020 0.000 0.271 47 V C 0.250 176.404 176.094 0.100 0.000 1.046 47 V CA -0.331 62.007 62.300 0.063 0.000 0.945 47 V CB 0.083 31.917 31.823 0.019 0.000 0.992 47 V HN 0.715 nan 8.190 nan 0.000 0.471 48 H N 2.710 121.771 119.070 -0.015 0.000 2.496 48 H HA 0.218 4.762 4.556 -0.020 0.000 0.342 48 H C 0.884 176.139 175.328 -0.122 0.000 1.170 48 H CA -0.405 55.640 56.048 -0.004 0.000 1.274 48 H CB 2.190 31.974 29.762 0.037 0.000 1.538 48 H HN 0.752 nan 8.280 nan 0.000 0.542 49 E N 1.844 121.954 120.200 -0.150 0.000 2.058 49 E HA -0.123 4.215 4.350 -0.020 0.000 0.194 49 E C -0.437 175.855 176.600 -0.514 0.000 0.997 49 E CA 1.132 57.263 56.400 -0.449 0.000 0.801 49 E CB 0.236 29.402 29.700 -0.891 0.000 0.746 49 E HN 0.250 nan 8.360 nan 0.000 0.450 50 F N -0.730 119.231 119.950 0.018 0.000 2.450 50 F HA 0.417 4.939 4.527 -0.009 0.000 0.332 50 F C 1.003 176.782 175.800 -0.035 0.000 1.093 50 F CA -0.792 57.197 58.000 -0.018 0.000 1.003 50 F CB 1.628 40.631 39.000 0.005 0.000 1.151 50 F HN -0.137 nan 8.300 nan 0.000 0.474 51 G N 1.093 109.970 108.800 0.129 0.000 3.574 51 G HA2 0.092 4.041 3.960 -0.020 0.000 0.262 51 G HA3 0.092 4.041 3.960 -0.020 0.000 0.262 51 G C -0.764 174.167 174.900 0.052 0.000 1.231 51 G CA -0.085 45.041 45.100 0.043 0.000 1.608 51 G HN 0.493 nan 8.290 nan 0.000 0.628 52 D N 0.282 120.734 120.400 0.088 0.000 2.425 52 D HA 0.227 4.855 4.640 -0.020 0.000 0.240 52 D C -0.045 176.273 176.300 0.030 0.000 1.080 52 D CA -0.635 53.392 54.000 0.045 0.000 0.836 52 D CB 0.972 41.788 40.800 0.027 0.000 1.125 52 D HN -0.020 nan 8.370 nan 0.000 0.525 53 N N 2.252 120.955 118.700 0.005 0.000 2.416 53 N HA 0.063 4.791 4.740 -0.020 0.000 0.267 53 N C 0.972 176.477 175.510 -0.009 0.000 1.294 53 N CA -0.107 52.941 53.050 -0.004 0.000 0.891 53 N CB 0.904 39.384 38.487 -0.011 0.000 1.238 53 N HN 0.333 nan 8.380 nan 0.000 0.508 54 T N 0.260 114.807 114.554 -0.011 0.000 2.635 54 T HA -0.145 4.193 4.350 -0.020 0.000 0.267 54 T C 1.358 176.050 174.700 -0.013 0.000 1.040 54 T CA 1.724 63.815 62.100 -0.016 0.000 1.156 54 T CB 0.075 68.929 68.868 -0.024 0.000 0.863 54 T HN 0.363 nan 8.240 nan 0.000 0.430 55 A N 0.338 123.152 122.820 -0.010 0.000 2.630 55 A HA 0.653 4.962 4.320 -0.020 0.000 0.290 55 A C 1.020 178.600 177.584 -0.007 0.000 1.267 55 A CA 0.384 52.416 52.037 -0.007 0.000 0.950 55 A CB -0.572 18.425 19.000 -0.005 0.000 1.144 55 A HN 0.811 nan 8.150 nan 0.000 0.527 56 G N -1.514 107.280 108.800 -0.010 0.000 2.587 56 G HA2 -0.207 3.741 3.960 -0.020 0.000 0.212 56 G HA3 -0.207 3.741 3.960 -0.020 0.000 0.212 56 G C 0.796 175.684 174.900 -0.019 0.000 1.327 56 G CA -0.371 44.720 45.100 -0.016 0.000 0.898 56 G HN 0.625 nan 8.290 nan 0.000 0.551 57 c N -0.573 118.005 118.600 -0.037 0.000 2.410 57 c HA 0.039 4.597 4.570 -0.020 0.000 0.281 57 c C 3.188 177.251 174.090 -0.044 0.000 1.318 57 c CA 2.235 58.525 56.329 -0.065 0.000 1.776 57 c CB -1.428 41.016 42.510 -0.110 0.000 1.942 57 c HN 1.062 nan 8.230 nan 0.000 0.508 58 T N 0.495 115.042 114.554 -0.011 0.000 2.803 58 T HA -0.149 4.190 4.350 -0.020 0.000 0.269 58 T C 1.764 176.499 174.700 0.059 0.000 1.052 58 T CA 2.053 64.169 62.100 0.027 0.000 1.136 58 T CB -0.268 68.619 68.868 0.031 0.000 0.864 58 T HN 0.593 nan 8.240 nan 0.000 0.467 59 S N 0.672 116.399 115.700 0.044 0.000 2.507 59 S HA 0.160 4.619 4.470 -0.020 0.000 0.235 59 S C 2.194 176.881 174.600 0.145 0.000 0.988 59 S CA 0.647 58.885 58.200 0.062 0.000 0.944 59 S CB -0.325 62.888 63.200 0.022 0.000 0.762 59 S HN 0.671 nan 8.310 nan 0.000 0.526 60 A N 1.084 123.992 122.820 0.146 0.000 2.168 60 A HA 0.462 4.770 4.320 -0.020 0.000 0.215 60 A C 1.475 179.278 177.584 0.365 0.000 1.152 60 A CA 0.834 53.007 52.037 0.225 0.000 0.716 60 A CB -0.996 18.046 19.000 0.070 0.000 0.794 60 A HN 0.730 nan 8.150 nan 0.000 0.465 61 G N -0.537 108.480 108.800 0.361 0.000 2.601 61 G HA2 -0.204 3.744 3.960 -0.020 0.000 0.252 61 G HA3 -0.204 3.744 3.960 -0.020 0.000 0.252 61 G C -2.383 172.705 174.900 0.314 0.000 1.294 61 G CA -0.103 45.209 45.100 0.354 0.000 0.912 61 G HN 0.515 nan 8.290 nan 0.000 0.574 62 P HA 0.276 nan 4.420 nan 0.000 0.282 62 P C -0.076 177.128 177.300 -0.159 0.000 1.287 62 P CA -0.447 62.651 63.100 -0.003 0.000 0.792 62 P CB 0.242 31.877 31.700 -0.108 0.000 1.163 63 H N -1.042 117.709 119.070 -0.531 0.000 2.972 63 H HA -0.006 4.537 4.556 -0.021 0.000 0.343 63 H C 0.032 175.135 175.328 -0.375 0.000 1.054 63 H CA -0.565 55.126 56.048 -0.595 0.000 1.412 63 H CB -0.052 29.420 29.762 -0.483 0.000 1.385 63 H HN 0.293 nan 8.280 nan 0.000 0.600 64 F N 3.610 123.405 119.950 -0.258 0.000 2.538 64 F HA -0.025 4.493 4.527 -0.016 0.000 0.382 64 F C 0.205 175.872 175.800 -0.223 0.000 1.069 64 F CA -0.443 57.414 58.000 -0.238 0.000 1.138 64 F CB -0.175 38.718 39.000 -0.178 0.000 1.068 64 F HN 0.462 nan 8.300 nan 0.000 0.556 65 N N 8.010 126.406 118.700 -0.507 0.000 2.687 65 N HA 0.309 5.037 4.740 -0.020 0.000 0.275 65 N C -2.074 173.176 175.510 -0.434 0.000 1.789 65 N CA -1.540 51.219 53.050 -0.484 0.000 0.806 65 N CB 0.507 38.712 38.487 -0.470 0.000 1.256 65 N HN 0.266 nan 8.380 nan 0.000 0.500 66 P HA -0.050 nan 4.420 nan 0.000 0.222 66 P C 0.695 177.875 177.300 -0.199 0.000 1.147 66 P CA 0.769 63.652 63.100 -0.362 0.000 0.790 66 P CB 0.577 32.024 31.700 -0.421 0.000 0.780 67 L N -0.849 120.245 121.223 -0.215 0.000 2.700 67 L HA 0.181 4.509 4.340 -0.020 0.000 0.234 67 L C 0.356 177.183 176.870 -0.072 0.000 1.156 67 L CA -0.114 54.664 54.840 -0.103 0.000 0.946 67 L CB -0.483 41.525 42.059 -0.085 0.000 1.216 67 L HN -0.185 nan 8.230 nan 0.000 0.493 68 S N 0.835 116.485 115.700 -0.083 0.000 3.631 68 S HA -0.143 4.316 4.470 -0.020 0.000 0.366 68 S C 0.348 174.944 174.600 -0.006 0.000 0.993 68 S CA 0.522 58.697 58.200 -0.043 0.000 1.167 68 S CB -1.222 61.958 63.200 -0.034 0.000 0.909 68 S HN 0.375 nan 8.310 nan 0.000 0.478 69 R N 1.002 121.518 120.500 0.028 0.000 2.691 69 R HA 0.536 4.865 4.340 -0.020 0.000 0.259 69 R C 0.652 176.992 176.300 0.066 0.000 1.048 69 R CA -0.768 55.346 56.100 0.024 0.000 1.086 69 R CB 0.491 30.779 30.300 -0.021 0.000 1.166 69 R HN 0.313 nan 8.270 nan 0.000 0.526 70 K N 0.619 120.992 120.400 -0.044 0.000 2.168 70 K HA 0.081 4.389 4.320 -0.020 0.000 0.258 70 K C 0.007 176.327 176.600 -0.465 0.000 1.010 70 K CA -0.406 55.814 56.287 -0.112 0.000 0.929 70 K CB 0.293 32.744 32.500 -0.081 0.000 0.998 70 K HN 0.445 nan 8.250 nan 0.000 0.479 71 H N -0.398 118.264 119.070 -0.680 0.000 2.928 71 H HA 0.207 4.751 4.556 -0.020 0.000 0.338 71 H C 0.069 175.181 175.328 -0.359 0.000 1.047 71 H CA 1.172 56.741 56.048 -0.798 0.000 1.435 71 H CB 0.454 29.984 29.762 -0.387 0.000 1.428 71 H HN 0.664 nan 8.280 nan 0.000 0.590 72 G N 2.017 110.266 108.800 -0.919 0.000 2.782 72 G HA2 0.496 4.444 3.960 -0.020 0.000 0.304 72 G HA3 0.496 4.444 3.960 -0.020 0.000 0.304 72 G C -0.372 174.231 174.900 -0.495 0.000 1.315 72 G CA -0.519 44.256 45.100 -0.542 0.000 0.791 72 G HN 0.883 nan 8.290 nan 0.000 0.519 73 G N -0.746 107.926 108.800 -0.213 0.000 2.504 73 G HA2 0.550 4.498 3.960 -0.020 0.000 0.288 73 G HA3 0.550 4.498 3.960 -0.020 0.000 0.288 73 G C -1.021 173.841 174.900 -0.063 0.000 1.182 73 G CA -0.919 44.127 45.100 -0.090 0.000 0.894 73 G HN 0.334 nan 8.290 nan 0.000 0.521 74 P HA -0.039 nan 4.420 nan 0.000 0.220 74 P C 1.009 178.315 177.300 0.010 0.000 1.148 74 P CA 1.065 64.176 63.100 0.019 0.000 0.803 74 P CB 0.370 32.109 31.700 0.065 0.000 0.782 75 K N -0.490 119.913 120.400 0.005 0.000 2.444 75 K HA 0.074 4.382 4.320 -0.020 0.000 0.193 75 K C 0.094 176.687 176.600 -0.013 0.000 1.024 75 K CA 0.049 56.338 56.287 0.003 0.000 1.077 75 K CB 0.058 32.563 32.500 0.007 0.000 0.833 75 K HN 0.194 nan 8.250 nan 0.000 0.517 76 D N 1.072 121.452 120.400 -0.033 0.000 2.210 76 D HA 0.002 4.630 4.640 -0.020 0.000 0.249 76 D C 0.756 177.029 176.300 -0.046 0.000 1.062 76 D CA -0.028 53.945 54.000 -0.046 0.000 0.891 76 D CB 1.827 42.581 40.800 -0.077 0.000 1.186 76 D HN 0.048 nan 8.370 nan 0.000 0.432 77 E N 1.423 121.601 120.200 -0.038 0.000 2.051 77 E HA -0.172 4.166 4.350 -0.020 0.000 0.192 77 E C 0.191 176.760 176.600 -0.053 0.000 0.991 77 E CA 0.740 57.120 56.400 -0.034 0.000 0.799 77 E CB 0.262 29.948 29.700 -0.023 0.000 0.748 77 E HN 0.430 nan 8.360 nan 0.000 0.449 78 E N 1.140 121.300 120.200 -0.068 0.000 1.865 78 E HA 0.034 4.372 4.350 -0.020 0.000 0.269 78 E C -0.809 175.699 176.600 -0.153 0.000 1.177 78 E CA -0.175 56.169 56.400 -0.093 0.000 0.932 78 E CB 0.066 29.716 29.700 -0.083 0.000 1.066 78 E HN 0.161 nan 8.360 nan 0.000 0.405 79 R N 2.116 122.517 120.500 -0.165 0.000 2.734 79 R HA 0.363 4.692 4.340 -0.020 0.000 0.271 79 R C -0.936 175.257 176.300 -0.180 0.000 1.021 79 R CA -0.930 55.021 56.100 -0.248 0.000 0.893 79 R CB 0.744 30.936 30.300 -0.181 0.000 1.244 79 R HN 0.304 nan 8.270 nan 0.000 0.464 80 H N -0.025 118.962 119.070 -0.138 0.000 2.707 80 H HA 0.058 4.603 4.556 -0.018 0.000 0.359 80 H C 1.154 176.376 175.328 -0.178 0.000 1.113 80 H CA -0.562 55.400 56.048 -0.144 0.000 1.422 80 H CB 1.500 31.232 29.762 -0.049 0.000 1.443 80 H HN 0.282 nan 8.280 nan 0.000 0.591 81 V N 2.710 122.518 119.914 -0.177 0.000 2.380 81 V HA -0.246 3.862 4.120 -0.020 0.000 0.251 81 V C 2.284 178.366 176.094 -0.020 0.000 1.063 81 V CA 2.356 64.517 62.300 -0.231 0.000 1.055 81 V CB -0.709 30.770 31.823 -0.573 0.000 0.657 81 V HN 1.079 nan 8.190 nan 0.000 0.455 82 G N -0.831 107.998 108.800 0.048 0.000 2.848 82 G HA2 -0.073 3.876 3.960 -0.020 0.000 0.208 82 G HA3 -0.073 3.876 3.960 -0.020 0.000 0.208 82 G C 0.192 175.148 174.900 0.094 0.000 1.152 82 G CA -0.071 45.098 45.100 0.114 0.000 0.789 82 G HN 0.456 nan 8.290 nan 0.000 0.531 83 D N 0.834 121.289 120.400 0.092 0.000 2.383 83 D HA 0.195 4.823 4.640 -0.020 0.000 0.245 83 D C 1.025 177.408 176.300 0.139 0.000 1.263 83 D CA 0.036 54.104 54.000 0.114 0.000 0.936 83 D CB 1.088 41.855 40.800 -0.055 0.000 1.053 83 D HN 0.127 nan 8.370 nan 0.000 0.507 84 L N 1.306 122.658 121.223 0.215 0.000 2.741 84 L HA 0.257 4.586 4.340 -0.020 0.000 0.237 84 L C 1.510 178.543 176.870 0.272 0.000 1.178 84 L CA -0.268 54.702 54.840 0.216 0.000 0.973 84 L CB -0.202 41.974 42.059 0.194 0.000 1.255 84 L HN 0.543 nan 8.230 nan 0.000 0.498 85 G N 0.857 109.816 108.800 0.264 0.000 2.520 85 G HA2 -0.238 3.710 3.960 -0.020 0.000 0.248 85 G HA3 -0.238 3.710 3.960 -0.020 0.000 0.248 85 G C -0.316 174.709 174.900 0.210 0.000 1.161 85 G CA -0.462 44.767 45.100 0.214 0.000 0.946 85 G HN 0.279 nan 8.290 nan 0.000 0.565 86 N N -0.016 118.771 118.700 0.147 0.000 2.265 86 N HA 0.610 5.338 4.740 -0.020 0.000 0.300 86 N C -0.123 175.393 175.510 0.009 0.000 1.148 86 N CA 0.222 53.329 53.050 0.095 0.000 0.772 86 N CB 2.526 41.051 38.487 0.063 0.000 1.434 86 N HN 1.257 nan 8.380 nan 0.000 0.481 87 V N -1.356 118.517 119.914 -0.069 0.000 2.732 87 V HA 0.724 4.832 4.120 -0.020 0.000 0.310 87 V C 0.035 176.117 176.094 -0.022 0.000 1.053 87 V CA -0.299 61.908 62.300 -0.155 0.000 0.957 87 V CB 1.600 33.189 31.823 -0.390 0.000 1.018 87 V HN 0.562 nan 8.190 nan 0.000 0.452 88 T N 3.235 117.774 114.554 -0.025 0.000 2.809 88 T HA 0.777 5.116 4.350 -0.020 0.000 0.284 88 T C -0.039 174.677 174.700 0.027 0.000 0.992 88 T CA 0.088 62.200 62.100 0.021 0.000 0.957 88 T CB 1.247 70.116 68.868 0.001 0.000 0.942 88 T HN 1.334 nan 8.240 nan 0.000 0.439 89 A N 3.256 126.125 122.820 0.081 0.000 2.312 89 A HA 0.721 5.029 4.320 -0.020 0.000 0.328 89 A C 0.123 177.731 177.584 0.039 0.000 1.158 89 A CA -0.867 51.201 52.037 0.052 0.000 0.821 89 A CB 0.494 19.541 19.000 0.079 0.000 1.170 89 A HN 0.844 nan 8.150 nan 0.000 0.490 90 D N 0.732 121.142 120.400 0.017 0.000 2.478 90 D HA 0.226 4.854 4.640 -0.020 0.000 0.269 90 D C 0.634 176.944 176.300 0.016 0.000 1.232 90 D CA -0.577 53.431 54.000 0.012 0.000 1.059 90 D CB 0.432 41.233 40.800 0.003 0.000 1.104 90 D HN 0.229 nan 8.370 nan 0.000 0.566 91 K N -0.711 119.696 120.400 0.011 0.000 2.281 91 K HA -0.094 4.215 4.320 -0.020 0.000 0.203 91 K C 0.889 177.494 176.600 0.008 0.000 1.046 91 K CA 1.090 57.384 56.287 0.011 0.000 0.938 91 K CB -0.309 32.196 32.500 0.008 0.000 0.737 91 K HN 0.346 nan 8.250 nan 0.000 0.458 92 D N -0.928 119.474 120.400 0.003 0.000 2.312 92 D HA -0.015 4.613 4.640 -0.020 0.000 0.211 92 D C 0.972 177.269 176.300 -0.005 0.000 0.964 92 D CA 1.204 55.203 54.000 -0.002 0.000 0.877 92 D CB 0.087 40.883 40.800 -0.006 0.000 0.924 92 D HN 0.378 nan 8.370 nan 0.000 0.515 93 G N 0.489 109.289 108.800 -0.001 0.000 2.147 93 G HA2 -0.262 3.686 3.960 -0.020 0.000 0.244 93 G HA3 -0.262 3.686 3.960 -0.020 0.000 0.244 93 G C 0.177 175.057 174.900 -0.033 0.000 1.005 93 G CA 0.232 45.326 45.100 -0.011 0.000 0.713 93 G HN 0.291 nan 8.290 nan 0.000 0.515 94 V N 0.439 120.338 119.914 -0.026 0.000 2.398 94 V HA 0.796 4.904 4.120 -0.020 0.000 0.286 94 V C 0.541 176.612 176.094 -0.039 0.000 1.026 94 V CA -0.207 62.071 62.300 -0.038 0.000 0.868 94 V CB 1.677 33.483 31.823 -0.028 0.000 0.982 94 V HN 1.149 nan 8.190 nan 0.000 0.443 95 A N 3.577 126.359 122.820 -0.063 0.000 2.287 95 A HA 0.684 4.992 4.320 -0.020 0.000 0.317 95 A C -0.667 176.866 177.584 -0.084 0.000 1.220 95 A CA -0.613 51.380 52.037 -0.074 0.000 0.835 95 A CB 0.458 19.391 19.000 -0.112 0.000 1.180 95 A HN 0.737 nan 8.150 nan 0.000 0.500 96 D N 1.786 122.148 120.400 -0.063 0.000 2.249 96 D HA 0.437 5.065 4.640 -0.020 0.000 0.246 96 D C -0.460 175.799 176.300 -0.069 0.000 1.114 96 D CA 0.165 54.136 54.000 -0.049 0.000 0.854 96 D CB 1.785 42.573 40.800 -0.020 0.000 1.132 96 D HN 0.173 nan 8.370 nan 0.000 0.461 97 V N 1.791 121.661 119.914 -0.073 0.000 2.370 97 V HA 0.488 4.596 4.120 -0.020 0.000 0.283 97 V C 0.151 176.259 176.094 0.023 0.000 1.023 97 V CA -0.431 61.811 62.300 -0.097 0.000 0.857 97 V CB 1.605 33.306 31.823 -0.203 0.000 0.985 97 V HN 0.478 nan 8.190 nan 0.000 0.443 98 S N 5.761 121.479 115.700 0.031 0.000 2.673 98 S HA 0.680 5.138 4.470 -0.020 0.000 0.256 98 S C -0.974 173.668 174.600 0.070 0.000 1.141 98 S CA -0.338 57.913 58.200 0.084 0.000 1.109 98 S CB 0.334 63.565 63.200 0.052 0.000 1.101 98 S HN 0.583 nan 8.310 nan 0.000 0.471 99 I N 2.928 123.564 120.570 0.109 0.000 2.689 99 I HA 0.511 4.669 4.170 -0.020 0.000 0.299 99 I C -0.350 175.843 176.117 0.127 0.000 1.059 99 I CA -0.669 60.700 61.300 0.115 0.000 1.055 99 I CB 2.327 40.423 38.000 0.161 0.000 1.243 99 I HN 0.509 nan 8.210 nan 0.000 0.425 100 E N 3.860 124.124 120.200 0.107 0.000 2.234 100 E HA 0.420 4.758 4.350 -0.020 0.000 0.266 100 E C -1.857 174.809 176.600 0.110 0.000 0.877 100 E CA -0.558 55.908 56.400 0.110 0.000 0.758 100 E CB 2.180 31.926 29.700 0.075 0.000 1.170 100 E HN 0.542 nan 8.360 nan 0.000 0.415 101 D N 1.463 121.939 120.400 0.128 0.000 2.780 101 D HA 0.297 4.925 4.640 -0.020 0.000 0.242 101 D C -0.510 175.858 176.300 0.112 0.000 1.135 101 D CA -0.430 53.642 54.000 0.119 0.000 0.859 101 D CB 1.890 42.775 40.800 0.142 0.000 1.530 101 D HN 0.238 nan 8.370 nan 0.000 0.493 102 S N 1.164 116.919 115.700 0.092 0.000 2.540 102 S HA 0.079 4.537 4.470 -0.020 0.000 0.218 102 S C 1.351 176.012 174.600 0.101 0.000 0.977 102 S CA -0.226 58.026 58.200 0.087 0.000 0.918 102 S CB 0.554 63.793 63.200 0.065 0.000 0.806 102 S HN 0.393 nan 8.310 nan 0.000 0.496 103 V N 2.220 122.198 119.914 0.108 0.000 2.581 103 V HA 0.226 4.335 4.120 -0.020 0.000 0.240 103 V C 1.067 177.261 176.094 0.166 0.000 1.054 103 V CA 0.241 62.619 62.300 0.129 0.000 1.076 103 V CB -0.353 31.506 31.823 0.061 0.000 0.748 103 V HN 0.556 nan 8.190 nan 0.000 0.474 104 I N -0.688 119.965 120.570 0.137 0.000 2.993 104 I HA 0.382 4.541 4.170 -0.020 0.000 0.286 104 I C 0.149 176.365 176.117 0.166 0.000 1.215 104 I CA 0.700 62.095 61.300 0.159 0.000 1.393 104 I CB 0.573 38.659 38.000 0.144 0.000 1.371 104 I HN 0.164 nan 8.210 nan 0.000 0.602 105 S N 3.213 119.007 115.700 0.156 0.000 2.618 105 S HA 0.585 5.043 4.470 -0.020 0.000 0.277 105 S C -0.010 174.619 174.600 0.048 0.000 1.138 105 S CA -0.940 57.326 58.200 0.111 0.000 0.844 105 S CB 1.671 64.940 63.200 0.115 0.000 1.127 105 S HN 0.707 nan 8.310 nan 0.000 0.474 106 L N 2.179 123.422 121.223 0.033 0.000 2.700 106 L HA 0.359 4.687 4.340 -0.020 0.000 0.234 106 L C 0.253 177.123 176.870 -0.000 0.000 1.156 106 L CA -0.116 54.718 54.840 -0.011 0.000 0.946 106 L CB 0.025 42.085 42.059 0.002 0.000 1.216 106 L HN 0.636 nan 8.230 nan 0.000 0.493 107 S N -1.732 113.980 115.700 0.020 0.000 2.671 107 S HA 0.871 5.329 4.470 -0.020 0.000 0.277 107 S C 0.014 174.630 174.600 0.028 0.000 1.165 107 S CA -0.249 57.960 58.200 0.016 0.000 0.822 107 S CB 2.202 65.410 63.200 0.013 0.000 1.150 107 S HN 0.279 nan 8.310 nan 0.000 0.479 108 G N 1.498 110.311 108.800 0.021 0.000 2.693 108 G HA2 -0.163 3.785 3.960 -0.020 0.000 0.226 108 G HA3 -0.163 3.785 3.960 -0.020 0.000 0.226 108 G C 0.045 174.981 174.900 0.059 0.000 1.354 108 G CA 0.542 45.653 45.100 0.019 0.000 0.873 108 G HN 1.336 nan 8.290 nan 0.000 0.562 109 D N -1.204 119.227 120.400 0.052 0.000 2.348 109 D HA -0.009 4.619 4.640 -0.020 0.000 0.216 109 D C 1.358 177.886 176.300 0.380 0.000 0.970 109 D CA 1.685 55.776 54.000 0.151 0.000 0.889 109 D CB -0.265 40.596 40.800 0.102 0.000 0.912 109 D HN 0.496 nan 8.370 nan 0.000 0.524 110 H N -0.385 118.760 119.070 0.126 0.000 2.538 110 H HA 0.231 4.774 4.556 -0.020 0.000 0.286 110 H C 0.074 175.550 175.328 0.246 0.000 1.035 110 H CA -1.351 54.817 56.048 0.199 0.000 1.169 110 H CB -1.009 28.812 29.762 0.099 0.000 1.417 110 H HN 0.182 nan 8.280 nan 0.000 0.567 111 C N 1.863 121.315 119.300 0.254 0.000 2.653 111 C HA 0.137 4.585 4.460 -0.020 0.000 0.421 111 C C 2.139 177.080 174.990 -0.081 0.000 1.334 111 C CA -0.352 58.708 59.018 0.071 0.000 1.885 111 C CB -1.237 26.512 27.740 0.015 0.000 2.645 111 C HN 0.718 nan 8.230 nan 0.000 0.601 112 I N 3.879 124.349 120.570 -0.166 0.000 4.018 112 I HA 0.366 4.524 4.170 -0.020 0.000 0.337 112 I C 0.446 176.361 176.117 -0.337 0.000 1.327 112 I CA -0.100 60.999 61.300 -0.335 0.000 1.100 112 I CB -0.296 37.533 38.000 -0.285 0.000 1.025 112 I HN 0.466 nan 8.210 nan 0.000 0.396 113 I N 3.648 124.066 120.570 -0.253 0.000 2.683 113 I HA 0.144 4.302 4.170 -0.020 0.000 0.286 113 I C 1.482 177.489 176.117 -0.183 0.000 1.175 113 I CA 1.439 62.613 61.300 -0.211 0.000 1.429 113 I CB 0.473 38.387 38.000 -0.143 0.000 1.371 113 I HN 0.559 nan 8.210 nan 0.000 0.569 114 G N 4.951 113.658 108.800 -0.156 0.000 2.157 114 G HA2 -0.228 3.721 3.960 -0.020 0.000 0.248 114 G HA3 -0.228 3.721 3.960 -0.020 0.000 0.248 114 G C 0.340 175.164 174.900 -0.127 0.000 0.979 114 G CA -0.300 44.731 45.100 -0.114 0.000 0.650 114 G HN 0.611 nan 8.290 nan 0.000 0.529 115 R N -0.586 119.799 120.500 -0.193 0.000 2.810 115 R HA 0.703 5.031 4.340 -0.020 0.000 0.245 115 R C -0.520 175.702 176.300 -0.129 0.000 1.168 115 R CA -0.422 55.558 56.100 -0.200 0.000 1.096 115 R CB 0.841 30.905 30.300 -0.393 0.000 1.259 115 R HN 0.114 nan 8.270 nan 0.000 0.518 116 T N 1.630 116.138 114.554 -0.077 0.000 2.794 116 T HA 0.309 4.647 4.350 -0.020 0.000 0.280 116 T C -0.820 173.861 174.700 -0.032 0.000 0.987 116 T CA -0.581 61.494 62.100 -0.042 0.000 0.993 116 T CB 1.076 69.936 68.868 -0.014 0.000 0.939 116 T HN 0.144 nan 8.240 nan 0.000 0.449 117 L N 4.986 126.181 121.223 -0.046 0.000 2.292 117 L HA 0.686 5.014 4.340 -0.020 0.000 0.284 117 L C -0.971 175.852 176.870 -0.079 0.000 1.065 117 L CA -0.175 54.624 54.840 -0.068 0.000 0.806 117 L CB 0.924 42.963 42.059 -0.034 0.000 1.175 117 L HN 0.426 nan 8.230 nan 0.000 0.431 118 V N 5.531 125.386 119.914 -0.099 0.000 2.588 118 V HA 0.472 4.581 4.120 -0.020 0.000 0.304 118 V C -0.663 175.400 176.094 -0.051 0.000 1.042 118 V CA -0.813 61.393 62.300 -0.157 0.000 0.877 118 V CB 1.973 33.560 31.823 -0.393 0.000 0.996 118 V HN 0.539 nan 8.190 nan 0.000 0.425 119 V N 4.895 124.796 119.914 -0.022 0.000 2.435 119 V HA 0.552 4.660 4.120 -0.020 0.000 0.290 119 V C -0.285 175.783 176.094 -0.043 0.000 1.030 119 V CA -0.187 62.170 62.300 0.095 0.000 0.881 119 V CB 1.214 33.098 31.823 0.102 0.000 0.983 119 V HN 0.898 nan 8.190 nan 0.000 0.445 120 H N 3.644 122.788 119.070 0.124 0.000 2.508 120 H HA 0.276 4.821 4.556 -0.018 0.000 0.344 120 H C 0.728 176.201 175.328 0.241 0.000 1.192 120 H CA 0.079 56.218 56.048 0.152 0.000 1.290 120 H CB 1.901 31.763 29.762 0.166 0.000 1.571 120 H HN 0.841 nan 8.280 nan 0.000 0.555 121 E N 1.446 121.841 120.200 0.325 0.000 2.049 121 E HA -0.160 4.178 4.350 -0.020 0.000 0.198 121 E C -0.287 176.446 176.600 0.222 0.000 1.007 121 E CA 1.473 58.029 56.400 0.260 0.000 0.809 121 E CB 0.321 30.127 29.700 0.176 0.000 0.749 121 E HN 0.455 nan 8.360 nan 0.000 0.450 122 K N -0.862 119.622 120.400 0.141 0.000 2.316 122 K HA 0.576 4.884 4.320 -0.020 0.000 0.234 122 K C -0.763 175.813 176.600 -0.041 0.000 1.054 122 K CA -0.574 55.710 56.287 -0.005 0.000 0.879 122 K CB 1.372 33.888 32.500 0.026 0.000 1.252 122 K HN 0.063 nan 8.250 nan 0.000 0.471 123 A N 1.170 123.945 122.820 -0.074 0.000 2.462 123 A HA 0.034 4.342 4.320 -0.020 0.000 0.243 123 A C -0.409 177.194 177.584 0.032 0.000 1.076 123 A CA 0.054 52.070 52.037 -0.034 0.000 0.773 123 A CB 0.013 18.989 19.000 -0.040 0.000 1.010 123 A HN 0.645 nan 8.150 nan 0.000 0.493 124 D N 1.171 121.620 120.400 0.082 0.000 2.295 124 D HA 0.204 4.832 4.640 -0.020 0.000 0.248 124 D C 0.206 176.582 176.300 0.127 0.000 1.154 124 D CA -0.292 53.799 54.000 0.152 0.000 0.857 124 D CB 1.090 42.074 40.800 0.306 0.000 1.117 124 D HN 0.521 nan 8.370 nan 0.000 0.468 125 D N 3.732 124.197 120.400 0.109 0.000 2.336 125 D HA -0.034 4.594 4.640 -0.020 0.000 0.229 125 D C 1.091 177.449 176.300 0.098 0.000 1.061 125 D CA -0.157 53.890 54.000 0.079 0.000 0.875 125 D CB -0.541 40.288 40.800 0.048 0.000 0.904 125 D HN 0.535 nan 8.370 nan 0.000 0.525 126 L N -0.956 120.365 121.223 0.163 0.000 3.843 126 L HA -0.244 4.084 4.340 -0.020 0.000 0.411 126 L C 1.339 178.240 176.870 0.052 0.000 1.205 126 L CA 0.238 55.137 54.840 0.097 0.000 0.945 126 L CB -2.203 39.879 42.059 0.039 0.000 1.929 126 L HN 0.455 nan 8.230 nan 0.000 0.934 127 G N -0.409 108.488 108.800 0.161 0.000 2.155 127 G HA2 -0.333 3.615 3.960 -0.020 0.000 0.257 127 G HA3 -0.333 3.615 3.960 -0.020 0.000 0.257 127 G C 0.644 175.564 174.900 0.033 0.000 0.983 127 G CA 0.743 45.904 45.100 0.101 0.000 0.676 127 G HN 0.552 nan 8.290 nan 0.000 0.528 128 K N 0.106 120.525 120.400 0.032 0.000 2.437 128 K HA 0.331 4.639 4.320 -0.020 0.000 0.205 128 K C 2.099 178.708 176.600 0.015 0.000 1.026 128 K CA 0.313 56.609 56.287 0.014 0.000 1.153 128 K CB 0.600 33.106 32.500 0.010 0.000 0.863 128 K HN 0.264 nan 8.250 nan 0.000 0.502 129 G N 0.577 109.389 108.800 0.019 0.000 2.623 129 G HA2 0.001 3.949 3.960 -0.020 0.000 0.214 129 G HA3 0.001 3.949 3.960 -0.020 0.000 0.214 129 G C 1.022 175.926 174.900 0.006 0.000 1.138 129 G CA 0.405 45.513 45.100 0.013 0.000 0.794 129 G HN 0.387 nan 8.290 nan 0.000 0.535 130 G N 0.243 109.045 108.800 0.004 0.000 2.179 130 G HA2 -0.289 3.659 3.960 -0.020 0.000 0.257 130 G HA3 -0.289 3.659 3.960 -0.020 0.000 0.257 130 G C 0.180 175.079 174.900 -0.002 0.000 1.010 130 G CA 0.602 45.702 45.100 0.000 0.000 0.736 130 G HN 1.022 nan 8.290 nan 0.000 0.513 131 N N -1.171 117.528 118.700 -0.003 0.000 2.453 131 N HA 0.531 5.259 4.740 -0.020 0.000 0.290 131 N C 0.706 176.211 175.510 -0.010 0.000 1.250 131 N CA -0.556 52.491 53.050 -0.006 0.000 0.815 131 N CB 0.941 39.425 38.487 -0.006 0.000 1.381 131 N HN 0.041 nan 8.380 nan 0.000 0.510 132 E N -0.464 119.729 120.200 -0.011 0.000 2.110 132 E HA -0.161 4.178 4.350 -0.020 0.000 0.193 132 E C 0.901 177.486 176.600 -0.024 0.000 0.988 132 E CA 1.234 57.625 56.400 -0.015 0.000 0.804 132 E CB 0.086 29.778 29.700 -0.014 0.000 0.745 132 E HN 0.558 nan 8.360 nan 0.000 0.458 133 E N -0.200 119.982 120.200 -0.029 0.000 2.274 133 E HA -0.105 4.234 4.350 -0.020 0.000 0.194 133 E C 1.935 178.494 176.600 -0.068 0.000 0.996 133 E CA 0.567 56.936 56.400 -0.051 0.000 0.840 133 E CB -0.194 29.477 29.700 -0.047 0.000 0.772 133 E HN 0.153 nan 8.360 nan 0.000 0.491 134 S N 0.173 115.850 115.700 -0.038 0.000 2.383 134 S HA -0.153 4.305 4.470 -0.020 0.000 0.229 134 S C 1.987 176.591 174.600 0.006 0.000 1.030 134 S CA 2.059 60.247 58.200 -0.019 0.000 1.002 134 S CB -0.264 62.941 63.200 0.008 0.000 0.829 134 S HN 0.445 nan 8.310 nan 0.000 0.467 135 T N -2.056 112.497 114.554 -0.001 0.000 3.148 135 T HA 0.277 4.615 4.350 -0.020 0.000 0.253 135 T C 1.223 175.931 174.700 0.013 0.000 1.134 135 T CA 0.254 62.362 62.100 0.013 0.000 1.051 135 T CB 0.006 68.869 68.868 -0.008 0.000 0.959 135 T HN 0.404 nan 8.240 nan 0.000 0.525 136 K N 0.458 120.826 120.400 -0.053 0.000 2.410 136 K HA 0.135 4.444 4.320 -0.020 0.000 0.204 136 K C 2.179 178.568 176.600 -0.352 0.000 1.268 136 K CA 0.974 57.204 56.287 -0.094 0.000 0.896 136 K CB 0.476 32.912 32.500 -0.107 0.000 1.401 136 K HN 0.374 nan 8.250 nan 0.000 0.479 137 T N -3.090 111.185 114.554 -0.464 0.000 2.975 137 T HA 0.217 4.555 4.350 -0.020 0.000 0.257 137 T C 1.289 175.574 174.700 -0.692 0.000 1.003 137 T CA 0.613 62.335 62.100 -0.630 0.000 0.932 137 T CB 1.001 69.692 68.868 -0.296 0.000 1.087 137 T HN 0.339 nan 8.240 nan 0.000 0.512 138 G N 2.536 110.986 108.800 -0.583 0.000 2.168 138 G HA2 -0.332 3.616 3.960 -0.020 0.000 0.263 138 G HA3 -0.332 3.616 3.960 -0.020 0.000 0.263 138 G C 0.414 175.268 174.900 -0.076 0.000 0.977 138 G CA 0.161 45.131 45.100 -0.216 0.000 0.659 138 G HN 0.681 nan 8.290 nan 0.000 0.533 139 N N -2.189 116.451 118.700 -0.100 0.000 2.747 139 N HA -0.250 4.479 4.740 -0.020 0.000 0.249 139 N C 1.326 176.826 175.510 -0.017 0.000 1.107 139 N CA 1.476 54.502 53.050 -0.041 0.000 0.707 139 N CB -1.380 37.097 38.487 -0.016 0.000 1.054 139 N HN 1.562 nan 8.380 nan 0.000 0.555 140 A N -0.227 122.566 122.820 -0.046 0.000 2.208 140 A HA 0.466 4.774 4.320 -0.020 0.000 0.209 140 A C 1.569 179.199 177.584 0.076 0.000 1.161 140 A CA 1.674 53.696 52.037 -0.025 0.000 0.782 140 A CB -0.058 18.852 19.000 -0.150 0.000 0.816 140 A HN 1.196 nan 8.150 nan 0.000 0.477 141 G N -0.288 108.572 108.800 0.099 0.000 2.553 141 G HA2 -0.115 3.834 3.960 -0.020 0.000 0.242 141 G HA3 -0.115 3.834 3.960 -0.020 0.000 0.242 141 G C 0.437 175.513 174.900 0.293 0.000 1.277 141 G CA 0.367 45.563 45.100 0.160 0.000 0.910 141 G HN 1.725 nan 8.290 nan 0.000 0.576 142 S N -0.242 115.584 115.700 0.210 0.000 2.596 142 S HA 0.561 5.019 4.470 -0.020 0.000 0.260 142 S C 0.458 175.146 174.600 0.146 0.000 1.336 142 S CA 0.427 58.728 58.200 0.168 0.000 0.993 142 S CB 0.897 64.152 63.200 0.091 0.000 0.923 142 S HN 0.827 nan 8.310 nan 0.000 0.567 143 R N 1.067 121.566 120.500 -0.001 0.000 2.198 143 R HA 0.371 4.699 4.340 -0.020 0.000 0.339 143 R C 0.480 176.717 176.300 -0.106 0.000 1.020 143 R CA -0.328 55.659 56.100 -0.189 0.000 0.864 143 R CB 0.516 30.682 30.300 -0.222 0.000 1.105 143 R HN 0.627 nan 8.270 nan 0.000 0.463 144 L N 1.405 122.571 121.223 -0.095 0.000 2.209 144 L HA 0.225 4.554 4.340 -0.020 0.000 0.207 144 L C 0.768 177.598 176.870 -0.067 0.000 1.094 144 L CA 0.534 55.343 54.840 -0.052 0.000 0.790 144 L CB 0.105 42.141 42.059 -0.037 0.000 0.932 144 L HN 0.642 nan 8.230 nan 0.000 0.447 145 A N -1.015 121.752 122.820 -0.088 0.000 2.608 145 A HA 0.607 4.915 4.320 -0.020 0.000 0.292 145 A C -1.240 176.295 177.584 -0.083 0.000 1.066 145 A CA -0.512 51.483 52.037 -0.070 0.000 0.676 145 A CB 1.237 20.206 19.000 -0.051 0.000 1.277 145 A HN 0.230 nan 8.150 nan 0.000 0.413 146 c N -0.891 117.670 118.600 -0.065 0.000 3.306 146 c HA 1.043 5.601 4.570 -0.020 0.000 0.335 146 c C 0.026 174.092 174.090 -0.039 0.000 1.382 146 c CA 0.015 56.303 56.329 -0.068 0.000 1.254 146 c CB 1.198 43.641 42.510 -0.110 0.000 1.555 146 c HN 2.559 nan 8.230 nan 0.000 0.463 147 G N 0.003 108.784 108.800 -0.031 0.000 2.646 147 G HA2 0.638 4.586 3.960 -0.020 0.000 0.291 147 G HA3 0.638 4.586 3.960 -0.020 0.000 0.291 147 G C -1.643 173.243 174.900 -0.023 0.000 1.445 147 G CA -0.479 44.609 45.100 -0.019 0.000 0.814 147 G HN 1.326 nan 8.290 nan 0.000 0.495 148 V N 1.026 120.926 119.914 -0.024 0.000 2.649 148 V HA 0.330 4.438 4.120 -0.020 0.000 0.292 148 V C 0.476 176.544 176.094 -0.045 0.000 1.055 148 V CA -0.347 61.930 62.300 -0.038 0.000 1.023 148 V CB 1.339 33.143 31.823 -0.032 0.000 0.992 148 V HN 0.536 nan 8.190 nan 0.000 0.480 149 I N 3.980 124.497 120.570 -0.088 0.000 2.396 149 I HA 0.467 4.625 4.170 -0.020 0.000 0.289 149 I C 0.918 176.966 176.117 -0.116 0.000 1.056 149 I CA 0.490 61.714 61.300 -0.127 0.000 1.365 149 I CB 0.787 38.609 38.000 -0.297 0.000 1.407 149 I HN 0.738 nan 8.210 nan 0.000 0.509 150 G N 6.484 115.243 108.800 -0.070 0.000 2.454 150 G HA2 0.679 4.627 3.960 -0.020 0.000 0.329 150 G HA3 0.679 4.627 3.960 -0.020 0.000 0.329 150 G C -0.484 174.390 174.900 -0.043 0.000 1.177 150 G CA -0.795 44.274 45.100 -0.051 0.000 0.951 150 G HN 0.476 nan 8.290 nan 0.000 0.485 151 I N 1.230 121.779 120.570 -0.035 0.000 2.556 151 I HA 0.353 4.511 4.170 -0.020 0.000 0.284 151 I C 0.906 177.023 176.117 -0.000 0.000 1.114 151 I CA 0.075 61.364 61.300 -0.019 0.000 1.418 151 I CB 1.136 39.127 38.000 -0.016 0.000 1.394 151 I HN 0.502 nan 8.210 nan 0.000 0.552 152 A N 6.185 129.014 122.820 0.016 0.000 2.322 152 A HA 0.501 4.809 4.320 -0.020 0.000 0.327 152 A C -0.345 177.257 177.584 0.031 0.000 1.134 152 A CA -0.588 51.464 52.037 0.025 0.000 0.831 152 A CB 1.386 20.406 19.000 0.035 0.000 1.288 152 A HN 0.730 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481