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 3i21_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.623 175.510 0.189 0.000 1.280 3 N CA 0.000 53.106 53.050 0.093 0.000 0.885 3 N CB 0.000 38.529 38.487 0.070 0.000 1.341 4 Q N 1.068 120.963 119.800 0.158 0.000 2.306 4 Q HA 0.293 4.633 4.340 0.000 0.000 0.241 4 Q C -1.089 175.194 176.000 0.471 0.000 0.948 4 Q CA -0.141 55.816 55.803 0.257 0.000 0.886 4 Q CB 1.215 30.023 28.738 0.116 0.000 1.227 4 Q HN 0.444 nan 8.270 nan 0.000 0.457 5 Y N 0.769 121.179 120.300 0.184 0.000 2.342 5 Y HA 0.355 4.905 4.550 0.000 0.000 0.334 5 Y C -0.837 175.236 175.900 0.289 0.000 1.067 5 Y CA -1.052 57.162 58.100 0.191 0.000 1.128 5 Y CB 1.443 39.983 38.460 0.133 0.000 1.200 5 Y HN 0.653 nan 8.280 nan 0.000 0.464 6 Y N 1.348 121.750 120.300 0.171 0.000 2.468 6 Y HA 0.763 5.313 4.550 0.000 0.000 0.342 6 Y C -0.387 175.513 175.900 -0.000 0.000 1.021 6 Y CA -0.811 57.329 58.100 0.067 0.000 1.079 6 Y CB 2.070 40.588 38.460 0.096 0.000 1.226 6 Y HN 0.647 nan 8.280 nan 0.000 0.460 7 G N 2.047 110.251 108.800 -0.994 0.000 2.719 7 G HA2 0.429 4.389 3.960 0.000 0.000 0.298 7 G HA3 0.429 4.389 3.960 0.000 0.000 0.298 7 G C -1.735 172.477 174.900 -1.148 0.000 1.411 7 G CA -0.860 43.711 45.100 -0.881 0.000 0.991 7 G HN 0.511 nan 8.290 nan 0.000 0.509 8 T N 1.199 115.327 114.554 -0.709 0.000 2.733 8 T HA 0.591 4.941 4.350 0.000 0.000 0.294 8 T C 0.770 175.433 174.700 -0.063 0.000 0.956 8 T CA 0.038 61.954 62.100 -0.307 0.000 0.987 8 T CB 1.309 70.133 68.868 -0.072 0.000 0.920 8 T HN 0.785 nan 8.240 nan 0.000 0.470 9 G N 2.212 111.007 108.800 -0.009 0.000 2.448 9 G HA2 0.660 4.620 3.960 0.000 0.000 0.285 9 G HA3 0.660 4.620 3.960 0.000 0.000 0.285 9 G C -0.557 174.375 174.900 0.054 0.000 1.176 9 G CA -0.686 44.475 45.100 0.102 0.000 0.852 9 G HN 0.655 nan 8.290 nan 0.000 0.530 10 R N 0.011 120.509 120.500 -0.004 0.000 3.008 10 R HA 0.398 4.738 4.340 0.000 0.000 0.284 10 R C -1.299 174.924 176.300 -0.128 0.000 1.187 10 R CA -0.750 55.318 56.100 -0.055 0.000 1.139 10 R CB 0.977 31.250 30.300 -0.044 0.000 1.273 10 R HN 0.690 nan 8.270 nan 0.000 0.410 11 R N 3.434 123.892 120.500 -0.069 0.000 2.518 11 R HA 0.285 4.625 4.340 0.000 0.000 0.287 11 R C -1.387 174.895 176.300 -0.030 0.000 1.135 11 R CA -0.614 55.445 56.100 -0.069 0.000 0.967 11 R CB 0.843 31.108 30.300 -0.058 0.000 1.212 11 R HN 0.540 nan 8.270 nan 0.000 0.422 12 K N 4.028 124.410 120.400 -0.030 0.000 3.393 12 K HA -0.214 4.106 4.320 0.000 0.000 0.272 12 K C -0.993 175.605 176.600 -0.005 0.000 1.004 12 K CA 1.240 57.518 56.287 -0.014 0.000 0.764 12 K CB -1.347 31.148 32.500 -0.008 0.000 1.373 12 K HN 1.098 nan 8.250 nan 0.000 0.458 13 S N -0.288 115.408 115.700 -0.006 0.000 3.727 13 S HA -0.147 4.323 4.470 0.000 0.000 0.444 13 S C -0.819 173.788 174.600 0.012 0.000 0.867 13 S CA 0.951 59.153 58.200 0.003 0.000 1.324 13 S CB -0.683 62.521 63.200 0.007 0.000 0.890 13 S HN 0.643 nan 8.310 nan 0.000 0.599 14 S N 0.680 116.386 115.700 0.010 0.000 2.596 14 S HA 0.905 5.375 4.470 0.000 0.000 0.270 14 S C -0.527 174.086 174.600 0.022 0.000 1.155 14 S CA -0.210 58.003 58.200 0.022 0.000 0.827 14 S CB 2.036 65.252 63.200 0.027 0.000 1.130 14 S HN 1.459 nan 8.310 nan 0.000 0.467 15 A N 0.464 123.304 122.820 0.033 0.000 2.454 15 A HA 0.946 5.266 4.320 0.000 0.000 0.302 15 A C -0.971 176.636 177.584 0.039 0.000 1.079 15 A CA -0.602 51.459 52.037 0.039 0.000 0.731 15 A CB 1.588 20.616 19.000 0.046 0.000 1.299 15 A HN 1.490 nan 8.150 nan 0.000 0.413 16 A N 2.002 124.846 122.820 0.040 0.000 3.005 16 A HA 0.511 4.831 4.320 0.000 0.000 0.308 16 A C -0.235 177.361 177.584 0.020 0.000 1.173 16 A CA -0.539 51.513 52.037 0.024 0.000 0.796 16 A CB 0.252 19.261 19.000 0.016 0.000 1.325 16 A HN 0.728 nan 8.150 nan 0.000 0.467 17 R N 0.597 121.125 120.500 0.046 0.000 2.458 17 R HA 0.310 4.650 4.340 0.000 0.000 0.303 17 R C -0.770 175.449 176.300 -0.134 0.000 1.013 17 R CA 0.270 56.401 56.100 0.052 0.000 1.026 17 R CB 0.694 30.891 30.300 -0.171 0.000 0.948 17 R HN 0.303 nan 8.270 nan 0.000 0.417 18 V N 6.080 125.897 119.914 -0.162 0.000 2.340 18 V HA 0.224 4.344 4.120 0.000 0.000 0.277 18 V C -0.796 175.248 176.094 -0.083 0.000 1.017 18 V CA -0.677 61.545 62.300 -0.130 0.000 0.820 18 V CB 0.501 32.278 31.823 -0.076 0.000 1.028 18 V HN 0.503 nan 8.190 nan 0.000 0.436 19 F N 5.015 125.082 119.950 0.195 0.000 2.404 19 F HA 0.621 5.148 4.527 0.000 0.000 0.358 19 F C 0.034 175.931 175.800 0.161 0.000 1.120 19 F CA -0.876 57.200 58.000 0.128 0.000 1.144 19 F CB 1.077 40.000 39.000 -0.129 0.000 1.133 19 F HN 0.246 nan 8.300 nan 0.000 0.495 20 I N 4.066 124.836 120.570 0.334 0.000 2.509 20 I HA 0.497 4.667 4.170 0.000 0.000 0.293 20 I C -0.863 175.332 176.117 0.130 0.000 1.020 20 I CA -0.656 60.767 61.300 0.205 0.000 1.088 20 I CB 1.557 39.645 38.000 0.148 0.000 1.267 20 I HN 0.521 nan 8.210 nan 0.000 0.430 21 K N 6.926 127.375 120.400 0.082 0.000 2.536 21 K HA 0.527 4.847 4.320 0.000 0.000 0.269 21 K C -2.766 173.846 176.600 0.020 0.000 0.965 21 K CA -1.603 54.705 56.287 0.034 0.000 0.860 21 K CB 2.273 34.816 32.500 0.072 0.000 1.423 21 K HN 0.239 nan 8.250 nan 0.000 0.438 22 P HA 0.188 nan 4.420 nan 0.000 0.276 22 P C -0.284 177.028 177.300 0.021 0.000 1.243 22 P CA 0.331 63.440 63.100 0.015 0.000 0.768 22 P CB 1.293 33.007 31.700 0.023 0.000 0.856 23 G N 3.461 112.271 108.800 0.017 0.000 2.439 23 G HA2 -0.053 3.907 3.960 0.000 0.000 0.186 23 G HA3 -0.053 3.907 3.960 0.000 0.000 0.186 23 G C -1.092 173.817 174.900 0.015 0.000 1.260 23 G CA -0.716 44.395 45.100 0.018 0.000 1.020 23 G HN 0.666 nan 8.290 nan 0.000 0.470 24 N N 1.497 120.207 118.700 0.016 0.000 2.429 24 N HA 0.299 5.039 4.740 0.000 0.000 0.271 24 N C 0.661 176.180 175.510 0.014 0.000 1.272 24 N CA 0.569 53.627 53.050 0.013 0.000 0.921 24 N CB 1.069 39.563 38.487 0.011 0.000 1.128 24 N HN 1.095 nan 8.380 nan 0.000 0.481 25 G N 2.910 111.716 108.800 0.011 0.000 3.008 25 G HA2 0.071 4.031 3.960 0.000 0.000 0.272 25 G HA3 0.071 4.031 3.960 0.000 0.000 0.272 25 G C 0.009 174.915 174.900 0.010 0.000 0.764 25 G CA -0.622 44.484 45.100 0.011 0.000 2.029 25 G HN 0.744 nan 8.290 nan 0.000 0.587 26 K N 1.622 122.029 120.400 0.011 0.000 2.378 26 K HA 0.509 4.829 4.320 0.000 0.000 0.252 26 K C -0.656 175.945 176.600 0.002 0.000 0.931 26 K CA -1.213 55.077 56.287 0.005 0.000 0.794 26 K CB 2.246 34.746 32.500 -0.001 0.000 1.181 26 K HN -0.081 nan 8.250 nan 0.000 0.425 27 I N 2.922 123.493 120.570 0.001 0.000 2.533 27 I HA 0.029 4.199 4.170 0.000 0.000 0.284 27 I C -0.091 176.007 176.117 -0.031 0.000 1.109 27 I CA -0.409 60.889 61.300 -0.003 0.000 1.412 27 I CB 1.158 39.161 38.000 0.005 0.000 1.396 27 I HN 0.458 nan 8.210 nan 0.000 0.543 28 V N 8.393 128.271 119.914 -0.061 0.000 2.320 28 V HA 0.281 4.401 4.120 0.000 0.000 0.257 28 V C 0.241 176.255 176.094 -0.134 0.000 0.996 28 V CA -0.397 61.812 62.300 -0.151 0.000 0.928 28 V CB 1.224 32.849 31.823 -0.329 0.000 1.169 28 V HN 0.563 nan 8.190 nan 0.000 0.475 29 I N 3.498 124.032 120.570 -0.060 0.000 2.256 29 I HA 0.353 4.523 4.170 0.000 0.000 0.294 29 I C 0.136 176.234 176.117 -0.031 0.000 1.127 29 I CA 0.194 61.475 61.300 -0.032 0.000 1.247 29 I CB -0.237 37.721 38.000 -0.070 0.000 1.460 29 I HN 0.695 nan 8.210 nan 0.000 0.511 30 N N 6.482 125.170 118.700 -0.021 0.000 2.648 30 N HA -0.255 4.485 4.740 0.000 0.000 0.265 30 N C 0.388 175.835 175.510 -0.105 0.000 1.100 30 N CA 1.328 54.360 53.050 -0.030 0.000 0.715 30 N CB -0.853 37.618 38.487 -0.027 0.000 0.881 30 N HN 1.011 nan 8.380 nan 0.000 0.548 31 Q N -2.289 117.441 119.800 -0.116 0.000 2.435 31 Q HA -0.305 4.035 4.340 0.000 0.000 0.286 31 Q C -1.038 174.874 176.000 -0.147 0.000 1.229 31 Q CA 1.578 57.303 55.803 -0.130 0.000 0.884 31 Q CB -0.761 27.921 28.738 -0.094 0.000 1.245 31 Q HN 0.541 nan 8.270 nan 0.000 0.488 32 R N 0.565 120.981 120.500 -0.141 0.000 2.564 32 R HA 0.468 4.808 4.340 0.000 0.000 0.284 32 R C -0.010 176.276 176.300 -0.024 0.000 1.031 32 R CA -0.023 56.007 56.100 -0.117 0.000 0.904 32 R CB 1.745 31.890 30.300 -0.259 0.000 1.199 32 R HN 0.443 nan 8.270 nan 0.000 0.443 33 S N 1.346 117.046 115.700 -0.001 0.000 2.632 33 S HA 0.040 4.510 4.470 0.000 0.000 0.254 33 S C 1.367 176.010 174.600 0.073 0.000 1.291 33 S CA -0.486 57.725 58.200 0.019 0.000 0.974 33 S CB 0.459 63.667 63.200 0.014 0.000 1.016 33 S HN 0.549 nan 8.310 nan 0.000 0.579 34 L N 1.092 122.349 121.223 0.057 0.000 1.961 34 L HA -0.029 4.311 4.340 0.000 0.000 0.210 34 L C 2.464 179.402 176.870 0.114 0.000 1.072 34 L CA 2.041 56.924 54.840 0.071 0.000 0.749 34 L CB -1.342 40.744 42.059 0.044 0.000 0.889 34 L HN 0.861 nan 8.230 nan 0.000 0.432 35 E N -1.228 119.030 120.200 0.095 0.000 2.358 35 E HA -0.166 4.184 4.350 0.000 0.000 0.195 35 E C 2.007 178.699 176.600 0.153 0.000 1.010 35 E CA 0.190 56.651 56.400 0.103 0.000 0.856 35 E CB -0.090 29.648 29.700 0.064 0.000 0.795 35 E HN 0.528 nan 8.360 nan 0.000 0.504 36 Q N -0.021 119.885 119.800 0.178 0.000 2.065 36 Q HA -0.240 4.100 4.340 0.000 0.000 0.213 36 Q C 1.808 178.000 176.000 0.320 0.000 1.012 36 Q CA 2.393 58.313 55.803 0.196 0.000 0.876 36 Q CB -0.238 28.588 28.738 0.146 0.000 0.954 36 Q HN 0.712 nan 8.270 nan 0.000 0.413 37 Y N -6.911 113.468 120.300 0.132 0.000 2.491 37 Y HA 0.333 4.883 4.550 0.000 0.000 0.276 37 Y C 1.223 177.323 175.900 0.333 0.000 1.041 37 Y CA -0.424 57.797 58.100 0.202 0.000 1.191 37 Y CB -0.152 38.437 38.460 0.214 0.000 1.365 37 Y HN -0.093 nan 8.280 nan 0.000 0.566 38 F N 2.428 122.220 119.950 -0.263 0.000 2.678 38 F HA 0.459 4.986 4.527 -0.000 0.000 0.305 38 F C 1.549 177.272 175.800 -0.127 0.000 1.090 38 F CA -0.514 57.293 58.000 -0.322 0.000 1.272 38 F CB 1.012 39.738 39.000 -0.456 0.000 1.060 38 F HN 0.182 nan 8.300 nan 0.000 0.576 39 G N 0.942 109.802 108.800 0.099 0.000 2.428 39 G HA2 0.266 4.226 3.960 0.000 0.000 0.293 39 G HA3 0.266 4.226 3.960 0.000 0.000 0.293 39 G C -0.060 174.847 174.900 0.011 0.000 1.059 39 G CA -0.166 44.968 45.100 0.057 0.000 1.194 39 G HN 0.417 nan 8.290 nan 0.000 0.435 40 R N 1.475 121.969 120.500 -0.010 0.000 2.855 40 R HA -0.158 4.182 4.340 0.000 0.000 0.288 40 R C 0.382 176.651 176.300 -0.051 0.000 0.942 40 R CA 0.574 56.658 56.100 -0.026 0.000 0.705 40 R CB -0.955 29.339 30.300 -0.010 0.000 1.791 40 R HN 0.659 nan 8.270 nan 0.000 0.478 41 E N -0.459 119.685 120.200 -0.093 0.000 2.611 41 E HA 0.174 4.524 4.350 0.000 0.000 0.284 41 E C 1.411 177.959 176.600 -0.085 0.000 0.800 41 E CA 1.256 57.588 56.400 -0.113 0.000 1.264 41 E CB 0.135 29.714 29.700 -0.202 0.000 1.735 41 E HN 0.388 nan 8.360 nan 0.000 0.526 42 T N -0.342 114.153 114.554 -0.098 0.000 3.039 42 T HA 0.586 4.936 4.350 0.000 0.000 0.250 42 T C 0.043 174.710 174.700 -0.056 0.000 1.052 42 T CA 0.458 62.517 62.100 -0.068 0.000 1.125 42 T CB 0.647 69.474 68.868 -0.069 0.000 0.908 42 T HN 0.270 nan 8.240 nan 0.000 0.473 43 A N 0.282 123.060 122.820 -0.070 0.000 2.605 43 A HA 0.799 5.119 4.320 0.000 0.000 0.294 43 A C 0.009 177.560 177.584 -0.056 0.000 1.062 43 A CA -0.682 51.327 52.037 -0.048 0.000 0.682 43 A CB 1.324 20.304 19.000 -0.034 0.000 1.278 43 A HN 0.068 nan 8.150 nan 0.000 0.410 44 R N 0.782 121.264 120.500 -0.031 0.000 2.591 44 R HA 0.134 4.474 4.340 0.000 0.000 0.288 44 R C 0.427 176.721 176.300 -0.011 0.000 0.947 44 R CA 0.187 56.277 56.100 -0.017 0.000 1.085 44 R CB -0.007 30.290 30.300 -0.006 0.000 1.618 44 R HN 0.715 nan 8.270 nan 0.000 0.524 45 M N 1.153 120.746 119.600 -0.011 0.000 2.435 45 M HA -0.143 4.337 4.480 0.000 0.000 0.262 45 M C 2.004 178.281 176.300 -0.038 0.000 1.065 45 M CA 1.386 56.680 55.300 -0.010 0.000 1.076 45 M CB -0.469 32.137 32.600 0.010 0.000 1.403 45 M HN 0.129 nan 8.290 nan 0.000 0.454 46 V N -2.370 117.519 119.914 -0.041 0.000 2.317 46 V HA -0.228 3.892 4.120 0.000 0.000 0.251 46 V C 1.920 177.941 176.094 -0.121 0.000 1.065 46 V CA 2.169 64.423 62.300 -0.078 0.000 1.049 46 V CB -1.956 29.843 31.823 -0.039 0.000 0.651 46 V HN 0.444 nan 8.190 nan 0.000 0.450 47 V N -2.456 117.419 119.914 -0.064 0.000 3.590 47 V HA 0.274 4.394 4.120 0.000 0.000 0.265 47 V C 2.469 178.523 176.094 -0.067 0.000 1.239 47 V CA 0.584 62.847 62.300 -0.061 0.000 1.117 47 V CB -0.440 31.379 31.823 -0.007 0.000 0.818 47 V HN 0.423 nan 8.190 nan 0.000 0.451 48 R N 0.749 121.215 120.500 -0.058 0.000 2.103 48 R HA 0.192 4.532 4.340 0.000 0.000 0.212 48 R C 2.127 178.399 176.300 -0.046 0.000 1.107 48 R CA 0.939 57.017 56.100 -0.037 0.000 1.025 48 R CB -1.090 29.203 30.300 -0.012 0.000 0.929 48 R HN 0.529 nan 8.270 nan 0.000 0.456 49 Q N 0.995 120.762 119.800 -0.056 0.000 2.124 49 Q HA -0.210 4.130 4.340 0.000 0.000 0.215 49 Q C -0.824 175.184 176.000 0.013 0.000 1.015 49 Q CA 2.486 58.289 55.803 -0.000 0.000 0.890 49 Q CB -1.405 27.332 28.738 -0.000 0.000 0.966 49 Q HN 0.202 nan 8.270 nan 0.000 0.412 50 P HA -0.211 nan 4.420 nan 0.000 0.216 50 P C 0.768 178.105 177.300 0.061 0.000 1.167 50 P CA 1.478 64.513 63.100 -0.109 0.000 0.933 50 P CB -0.032 31.566 31.700 -0.169 0.000 0.793 51 L N -0.958 120.275 121.223 0.016 0.000 2.629 51 L HA 0.049 4.389 4.340 0.000 0.000 0.230 51 L C 1.771 178.658 176.870 0.028 0.000 1.151 51 L CA 0.914 55.767 54.840 0.021 0.000 0.924 51 L CB -1.113 40.946 42.059 -0.001 0.000 1.137 51 L HN -0.108 nan 8.230 nan 0.000 0.457 52 E N -0.061 120.171 120.200 0.052 0.000 2.396 52 E HA -0.177 4.173 4.350 0.000 0.000 0.200 52 E C 2.101 178.725 176.600 0.040 0.000 1.023 52 E CA 0.460 56.889 56.400 0.048 0.000 0.857 52 E CB -0.071 29.672 29.700 0.072 0.000 0.775 52 E HN 0.343 nan 8.360 nan 0.000 0.525 53 L N 0.626 121.878 121.223 0.048 0.000 2.187 53 L HA -0.127 4.213 4.340 0.000 0.000 0.213 53 L C 1.628 178.500 176.870 0.002 0.000 1.100 53 L CA 1.585 56.442 54.840 0.027 0.000 0.765 53 L CB -0.066 42.013 42.059 0.034 0.000 0.904 53 L HN 0.075 nan 8.230 nan 0.000 0.437 54 V N -4.747 115.165 119.914 -0.005 0.000 3.544 54 V HA 0.351 4.471 4.120 0.000 0.000 0.298 54 V C -0.340 175.741 176.094 -0.021 0.000 1.580 54 V CA -0.351 61.935 62.300 -0.023 0.000 1.122 54 V CB 0.213 32.007 31.823 -0.049 0.000 0.951 54 V HN 0.273 nan 8.190 nan 0.000 0.448 55 D N 1.631 122.027 120.400 -0.008 0.000 5.989 55 D HA -0.142 4.498 4.640 0.000 0.000 0.236 55 D C -0.201 176.092 176.300 -0.011 0.000 1.693 55 D CA 1.357 55.353 54.000 -0.006 0.000 1.470 55 D CB -0.544 40.251 40.800 -0.008 0.000 0.653 55 D HN 0.777 nan 8.370 nan 0.000 0.358 56 M N 0.359 119.956 119.600 -0.006 0.000 2.407 56 M HA 0.704 5.184 4.480 0.000 0.000 0.235 56 M C 1.237 177.536 176.300 -0.003 0.000 0.846 56 M CA -0.619 54.676 55.300 -0.007 0.000 1.540 56 M CB 0.251 32.848 32.600 -0.005 0.000 1.274 56 M HN 0.376 nan 8.290 nan 0.000 0.802 57 V N 0.743 120.657 119.914 0.000 0.000 5.117 57 V HA -0.302 3.818 4.120 0.000 0.000 0.285 57 V C 0.280 176.375 176.094 0.002 0.000 0.490 57 V CA 1.923 64.225 62.300 0.003 0.000 0.728 57 V CB -3.184 28.641 31.823 0.003 0.000 0.597 57 V HN 1.175 nan 8.190 nan 0.000 1.265 58 E N -1.677 118.523 120.200 0.001 0.000 1.368 58 E HA -0.049 4.301 4.350 0.000 0.000 0.220 58 E C 1.527 178.126 176.600 -0.002 0.000 1.057 58 E CA 0.018 56.419 56.400 0.000 0.000 1.187 58 E CB -0.521 29.178 29.700 -0.001 0.000 4.589 58 E HN 0.322 nan 8.360 nan 0.000 0.729 59 K N 1.802 122.197 120.400 -0.008 0.000 2.032 59 K HA -0.062 4.258 4.320 0.000 0.000 0.209 59 K C 0.379 176.972 176.600 -0.011 0.000 1.048 59 K CA 1.925 58.202 56.287 -0.016 0.000 0.927 59 K CB -0.112 32.371 32.500 -0.029 0.000 0.712 59 K HN 0.267 nan 8.250 nan 0.000 0.441 60 L N -0.461 120.759 121.223 -0.005 0.000 2.465 60 L HA 0.396 4.736 4.340 0.000 0.000 0.257 60 L C -0.781 176.101 176.870 0.020 0.000 0.988 60 L CA -1.388 53.455 54.840 0.005 0.000 0.827 60 L CB 1.136 43.193 42.059 -0.004 0.000 1.397 60 L HN 0.090 nan 8.230 nan 0.000 0.410 61 D N 1.594 122.016 120.400 0.036 0.000 2.312 61 D HA 0.218 4.858 4.640 0.000 0.000 0.244 61 D C -0.788 175.552 176.300 0.068 0.000 1.328 61 D CA 0.093 54.123 54.000 0.051 0.000 0.965 61 D CB 0.631 41.473 40.800 0.071 0.000 1.140 61 D HN 0.454 nan 8.370 nan 0.000 0.523 62 L N 0.494 121.765 121.223 0.080 0.000 2.518 62 L HA 0.156 4.496 4.340 0.000 0.000 0.262 62 L C -1.299 175.656 176.870 0.141 0.000 0.982 62 L CA -0.657 54.241 54.840 0.097 0.000 0.873 62 L CB 0.421 42.508 42.059 0.048 0.000 1.198 62 L HN 0.491 nan 8.230 nan 0.000 0.427 63 Y N 4.586 124.947 120.300 0.102 0.000 2.587 63 Y HA 0.597 5.147 4.550 0.000 0.000 0.328 63 Y C -0.451 175.523 175.900 0.125 0.000 0.980 63 Y CA -0.977 57.207 58.100 0.140 0.000 1.272 63 Y CB 0.770 39.366 38.460 0.227 0.000 1.094 63 Y HN 0.451 nan 8.280 nan 0.000 0.503 64 I N 3.260 124.021 120.570 0.318 0.000 2.607 64 I HA 0.576 4.746 4.170 0.000 0.000 0.305 64 I C -0.101 176.131 176.117 0.191 0.000 0.995 64 I CA -0.249 61.163 61.300 0.187 0.000 1.148 64 I CB 2.310 40.343 38.000 0.056 0.000 1.323 64 I HN 0.410 nan 8.210 nan 0.000 0.461 65 T N 3.895 118.514 114.554 0.108 0.000 3.032 65 T HA 0.588 4.938 4.350 0.000 0.000 0.312 65 T C -1.592 173.132 174.700 0.040 0.000 1.078 65 T CA -0.503 61.654 62.100 0.094 0.000 1.028 65 T CB 1.780 70.724 68.868 0.127 0.000 1.091 65 T HN 0.384 nan 8.240 nan 0.000 0.457 66 V N 3.673 123.606 119.914 0.031 0.000 2.567 66 V HA 0.768 4.888 4.120 0.000 0.000 0.298 66 V C -1.632 174.490 176.094 0.046 0.000 1.047 66 V CA -0.595 61.722 62.300 0.029 0.000 0.880 66 V CB 1.689 33.515 31.823 0.004 0.000 1.009 66 V HN 0.671 nan 8.190 nan 0.000 0.429 67 K N 4.226 124.656 120.400 0.050 0.000 2.345 67 K HA 0.881 5.201 4.320 0.000 0.000 0.255 67 K C -0.146 176.485 176.600 0.051 0.000 0.934 67 K CA 0.605 56.924 56.287 0.052 0.000 0.801 67 K CB 1.717 34.244 32.500 0.046 0.000 1.137 67 K HN 1.666 nan 8.250 nan 0.000 0.424 68 G N 1.421 110.254 108.800 0.055 0.000 2.981 68 G HA2 0.302 4.262 3.960 0.000 0.000 0.686 68 G HA3 0.302 4.262 3.960 0.000 0.000 0.686 68 G C 0.250 175.182 174.900 0.054 0.000 1.068 68 G CA 0.075 45.205 45.100 0.049 0.000 0.806 68 G HN 1.200 nan 8.290 nan 0.000 0.568 69 G N 0.342 109.173 108.800 0.052 0.000 2.253 69 G HA2 0.664 4.624 3.960 0.000 0.000 0.190 69 G HA3 0.664 4.624 3.960 0.000 0.000 0.190 69 G C 0.697 175.632 174.900 0.058 0.000 1.274 69 G CA 1.021 46.151 45.100 0.050 0.000 1.275 69 G HN 3.051 nan 8.290 nan 0.000 0.518 70 G N -1.093 107.748 108.800 0.068 0.000 2.139 70 G HA2 0.624 4.584 3.960 0.000 0.000 0.315 70 G HA3 0.624 4.584 3.960 0.000 0.000 0.315 70 G C 0.644 175.568 174.900 0.040 0.000 1.599 70 G CA 0.454 45.590 45.100 0.059 0.000 0.960 70 G HN 1.951 nan 8.290 nan 0.000 0.615 71 I N 1.692 122.285 120.570 0.039 0.000 4.823 71 I HA -0.456 3.714 4.170 0.000 0.000 0.049 71 I C 2.616 178.657 176.117 -0.126 0.000 0.634 71 I CA 2.807 64.003 61.300 -0.173 0.000 0.421 71 I CB -1.831 35.960 38.000 -0.348 0.000 0.440 71 I HN 0.545 nan 8.210 nan 0.000 0.158 72 S N 1.147 116.770 115.700 -0.129 0.000 2.359 72 S HA -0.108 4.362 4.470 0.000 0.000 0.224 72 S C 2.091 176.684 174.600 -0.011 0.000 1.035 72 S CA 1.577 59.730 58.200 -0.077 0.000 1.018 72 S CB -1.545 61.614 63.200 -0.068 0.000 0.876 72 S HN 0.912 nan 8.310 nan 0.000 0.448 73 G N 0.916 109.718 108.800 0.003 0.000 2.470 73 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 73 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 73 G C 1.386 176.313 174.900 0.044 0.000 1.121 73 G CA 0.492 45.602 45.100 0.018 0.000 0.766 73 G HN 0.491 nan 8.290 nan 0.000 0.553 74 Q N 0.003 119.857 119.800 0.090 0.000 2.008 74 Q HA 0.089 4.429 4.340 0.000 0.000 0.196 74 Q C 3.117 179.194 176.000 0.128 0.000 0.973 74 Q CA 0.953 56.836 55.803 0.133 0.000 0.826 74 Q CB -0.290 28.593 28.738 0.242 0.000 0.894 74 Q HN 0.412 nan 8.270 nan 0.000 0.439 75 A N 1.265 124.198 122.820 0.189 0.000 1.927 75 A HA -0.232 4.088 4.320 0.000 0.000 0.220 75 A C 2.241 179.850 177.584 0.043 0.000 1.185 75 A CA 2.069 54.188 52.037 0.137 0.000 0.639 75 A CB -1.451 17.613 19.000 0.107 0.000 0.820 75 A HN 0.522 nan 8.150 nan 0.000 0.451 76 G N -0.835 107.983 108.800 0.029 0.000 2.433 76 G HA2 -0.012 3.948 3.960 0.000 0.000 0.216 76 G HA3 -0.012 3.948 3.960 0.000 0.000 0.216 76 G C 1.802 176.723 174.900 0.035 0.000 1.186 76 G CA 1.626 46.736 45.100 0.017 0.000 0.779 76 G HN 0.929 nan 8.290 nan 0.000 0.543 77 A N 0.753 123.590 122.820 0.029 0.000 1.908 77 A HA -0.029 4.291 4.320 0.000 0.000 0.218 77 A C 2.408 180.028 177.584 0.060 0.000 1.181 77 A CA 1.501 53.561 52.037 0.038 0.000 0.627 77 A CB -0.375 18.638 19.000 0.021 0.000 0.818 77 A HN 0.423 nan 8.150 nan 0.000 0.445 78 I N -1.046 119.543 120.570 0.032 0.000 2.090 78 I HA -0.289 3.881 4.170 0.000 0.000 0.236 78 I C 2.682 178.787 176.117 -0.019 0.000 1.064 78 I CA 1.856 63.158 61.300 0.004 0.000 1.324 78 I CB -0.528 37.471 38.000 -0.003 0.000 1.044 78 I HN 0.390 nan 8.210 nan 0.000 0.399 79 R N 0.406 120.875 120.500 -0.050 0.000 2.133 79 R HA -0.319 4.021 4.340 0.000 0.000 0.245 79 R C 2.444 178.681 176.300 -0.104 0.000 1.137 79 R CA 2.536 58.545 56.100 -0.153 0.000 0.947 79 R CB -0.687 29.457 30.300 -0.259 0.000 0.865 79 R HN 0.416 nan 8.270 nan 0.000 0.437 80 H N -0.894 118.118 119.070 -0.097 0.000 2.254 80 H HA -0.109 4.447 4.556 0.000 0.000 0.294 80 H C 1.961 177.252 175.328 -0.061 0.000 1.071 80 H CA 2.726 58.749 56.048 -0.041 0.000 1.228 80 H CB -0.914 28.837 29.762 -0.018 0.000 1.358 80 H HN 0.448 nan 8.280 nan 0.000 0.495 81 G N 0.439 109.256 108.800 0.029 0.000 2.547 81 G HA2 -0.311 3.649 3.960 0.000 0.000 0.221 81 G HA3 -0.311 3.649 3.960 0.000 0.000 0.221 81 G C 1.797 176.622 174.900 -0.126 0.000 1.140 81 G CA 1.600 46.651 45.100 -0.082 0.000 0.760 81 G HN 0.505 nan 8.290 nan 0.000 0.583 82 I N -0.037 120.479 120.570 -0.089 0.000 2.163 82 I HA -0.128 4.042 4.170 0.000 0.000 0.240 82 I C 2.929 179.006 176.117 -0.066 0.000 1.081 82 I CA 1.617 62.877 61.300 -0.068 0.000 1.353 82 I CB -0.629 37.334 38.000 -0.062 0.000 1.054 82 I HN 0.227 nan 8.210 nan 0.000 0.407 83 T N 0.533 115.034 114.554 -0.088 0.000 2.962 83 T HA -0.098 4.252 4.350 0.000 0.000 0.270 83 T C 1.937 176.578 174.700 -0.098 0.000 1.088 83 T CA 1.043 63.110 62.100 -0.055 0.000 1.127 83 T CB -0.143 68.728 68.868 0.005 0.000 0.883 83 T HN 0.142 nan 8.240 nan 0.000 0.493 84 R N 0.260 120.649 120.500 -0.185 0.000 2.316 84 R HA 0.220 4.560 4.340 0.000 0.000 0.202 84 R C 1.753 177.960 176.300 -0.155 0.000 1.029 84 R CA 0.797 56.766 56.100 -0.218 0.000 1.018 84 R CB -0.147 29.973 30.300 -0.299 0.000 0.888 84 R HN 0.441 nan 8.270 nan 0.000 0.471 85 A N -0.329 122.437 122.820 -0.090 0.000 2.469 85 A HA 0.144 4.464 4.320 0.000 0.000 0.245 85 A C 0.394 178.045 177.584 0.111 0.000 1.221 85 A CA -0.187 51.845 52.037 -0.008 0.000 0.946 85 A CB 0.597 19.592 19.000 -0.009 0.000 1.049 85 A HN 0.122 nan 8.150 nan 0.000 0.529 86 L N 1.030 122.295 121.223 0.070 0.000 2.556 86 L HA 0.497 4.837 4.340 0.000 0.000 0.243 86 L C 0.191 177.118 176.870 0.095 0.000 1.331 86 L CA 0.151 55.055 54.840 0.107 0.000 0.927 86 L CB 0.977 43.067 42.059 0.052 0.000 1.219 86 L HN 0.425 nan 8.230 nan 0.000 0.490 87 M N -1.277 118.402 119.600 0.131 0.000 2.309 87 M HA 0.342 4.822 4.480 0.000 0.000 0.438 87 M C 0.004 176.384 176.300 0.133 0.000 1.004 87 M CA 0.384 55.745 55.300 0.102 0.000 1.024 87 M CB -0.020 32.605 32.600 0.042 0.000 2.095 87 M HN 0.169 nan 8.290 nan 0.000 0.701 88 E N 0.614 120.933 120.200 0.199 0.000 2.122 88 E HA 0.045 4.395 4.350 0.000 0.000 0.190 88 E C 1.619 178.405 176.600 0.309 0.000 0.977 88 E CA 1.193 57.687 56.400 0.157 0.000 0.820 88 E CB -0.446 29.237 29.700 -0.029 0.000 0.770 88 E HN 0.459 nan 8.360 nan 0.000 0.462 89 Y N 1.541 122.082 120.300 0.401 0.000 2.053 89 Y HA -0.162 4.388 4.550 0.000 0.000 0.277 89 Y C 0.503 176.485 175.900 0.137 0.000 1.159 89 Y CA 1.645 59.916 58.100 0.285 0.000 1.125 89 Y CB 0.299 38.819 38.460 0.100 0.000 0.969 89 Y HN -0.067 nan 8.280 nan 0.000 0.492 90 D N -1.048 119.570 120.400 0.363 0.000 2.787 90 D HA 0.105 4.745 4.640 0.000 0.000 0.246 90 D C -0.459 175.914 176.300 0.123 0.000 1.150 90 D CA -0.193 53.931 54.000 0.207 0.000 0.864 90 D CB 1.836 42.719 40.800 0.139 0.000 1.481 90 D HN 0.081 nan 8.370 nan 0.000 0.509 91 E N 0.999 121.252 120.200 0.088 0.000 2.479 91 E HA 0.009 4.359 4.350 0.000 0.000 0.193 91 E C 1.026 177.650 176.600 0.039 0.000 1.049 91 E CA 0.262 56.697 56.400 0.057 0.000 0.870 91 E CB 0.084 29.811 29.700 0.045 0.000 0.944 91 E HN 0.304 nan 8.360 nan 0.000 0.492 92 S N -0.798 114.925 115.700 0.038 0.000 2.568 92 S HA 0.130 4.600 4.470 0.000 0.000 0.232 92 S C 1.314 175.925 174.600 0.017 0.000 0.975 92 S CA -0.396 57.818 58.200 0.023 0.000 0.949 92 S CB -0.006 63.206 63.200 0.020 0.000 0.829 92 S HN 0.174 nan 8.310 nan 0.000 0.479 93 L N 1.148 122.385 121.223 0.023 0.000 2.313 93 L HA 0.181 4.521 4.340 0.000 0.000 0.214 93 L C 2.658 179.536 176.870 0.013 0.000 1.119 93 L CA 0.759 55.609 54.840 0.016 0.000 0.809 93 L CB -1.012 41.061 42.059 0.023 0.000 0.933 93 L HN 0.360 nan 8.230 nan 0.000 0.449 94 R N 0.776 121.284 120.500 0.013 0.000 2.154 94 R HA -0.213 4.127 4.340 0.000 0.000 0.236 94 R C 2.428 178.726 176.300 -0.003 0.000 1.121 94 R CA 2.027 58.130 56.100 0.005 0.000 0.915 94 R CB -1.294 29.009 30.300 0.005 0.000 0.856 94 R HN 0.520 nan 8.270 nan 0.000 0.431 95 S N 1.416 117.114 115.700 -0.004 0.000 2.392 95 S HA -0.155 4.315 4.470 0.000 0.000 0.232 95 S C 1.523 176.111 174.600 -0.020 0.000 1.041 95 S CA 1.309 59.502 58.200 -0.012 0.000 1.026 95 S CB -0.300 62.896 63.200 -0.008 0.000 0.845 95 S HN 0.325 nan 8.310 nan 0.000 0.465 96 E N 1.144 121.336 120.200 -0.015 0.000 2.409 96 E HA 0.105 4.455 4.350 0.000 0.000 0.198 96 E C 1.610 178.191 176.600 -0.032 0.000 1.024 96 E CA 0.564 56.952 56.400 -0.020 0.000 0.861 96 E CB -0.243 29.451 29.700 -0.009 0.000 0.788 96 E HN 0.605 nan 8.360 nan 0.000 0.521 97 L N -0.682 120.523 121.223 -0.031 0.000 2.878 97 L HA 0.196 4.536 4.340 0.000 0.000 0.253 97 L C 2.194 179.012 176.870 -0.087 0.000 1.135 97 L CA -0.136 54.674 54.840 -0.050 0.000 0.943 97 L CB 0.274 42.351 42.059 0.030 0.000 1.307 97 L HN -0.101 nan 8.230 nan 0.000 0.545 98 R N 1.422 121.888 120.500 -0.057 0.000 2.066 98 R HA -0.153 4.187 4.340 0.000 0.000 0.232 98 R C 2.143 178.391 176.300 -0.086 0.000 1.131 98 R CA 1.729 57.796 56.100 -0.054 0.000 0.955 98 R CB -0.315 29.967 30.300 -0.030 0.000 0.851 98 R HN 0.372 nan 8.270 nan 0.000 0.432 99 K N 0.598 120.946 120.400 -0.086 0.000 2.147 99 K HA -0.015 4.305 4.320 0.000 0.000 0.205 99 K C 2.043 178.546 176.600 -0.163 0.000 1.049 99 K CA 1.522 57.751 56.287 -0.097 0.000 0.936 99 K CB -0.176 32.281 32.500 -0.072 0.000 0.722 99 K HN 0.085 nan 8.250 nan 0.000 0.446 100 A N 1.618 124.299 122.820 -0.231 0.000 1.968 100 A HA 0.146 4.466 4.320 0.000 0.000 0.217 100 A C 1.591 178.762 177.584 -0.688 0.000 1.169 100 A CA 1.020 52.789 52.037 -0.446 0.000 0.638 100 A CB -0.815 17.903 19.000 -0.470 0.000 0.812 100 A HN 0.645 nan 8.150 nan 0.000 0.446 101 G N -2.321 106.206 108.800 -0.454 0.000 2.341 101 G HA2 -0.169 3.792 3.960 0.000 0.000 0.278 101 G HA3 -0.169 3.792 3.960 0.000 0.000 0.278 101 G C -0.025 174.738 174.900 -0.228 0.000 1.111 101 G CA 0.277 45.199 45.100 -0.297 0.000 0.982 101 G HN 0.427 nan 8.290 nan 0.000 0.502 102 F N -1.089 118.878 119.950 0.029 0.000 2.817 102 F HA 0.224 4.751 4.527 0.000 0.000 0.333 102 F C 2.024 177.842 175.800 0.029 0.000 1.085 102 F CA 0.241 58.268 58.000 0.045 0.000 1.170 102 F CB 0.133 39.136 39.000 0.005 0.000 1.066 102 F HN 0.472 nan 8.300 nan 0.000 0.564 103 V N -2.598 117.405 119.914 0.149 0.000 3.649 103 V HA 0.225 4.345 4.120 0.000 0.000 0.275 103 V C 0.367 176.580 176.094 0.199 0.000 1.281 103 V CA 0.419 62.751 62.300 0.053 0.000 1.143 103 V CB -1.104 30.728 31.823 0.015 0.000 0.892 103 V HN 0.103 nan 8.190 nan 0.000 0.441 104 T N 2.747 117.447 114.554 0.243 0.000 2.743 104 T HA 0.381 4.731 4.350 0.000 0.000 0.292 104 T C -0.020 174.779 174.700 0.165 0.000 0.972 104 T CA -0.300 61.911 62.100 0.186 0.000 0.967 104 T CB 1.309 70.231 68.868 0.090 0.000 0.926 104 T HN 0.226 nan 8.240 nan 0.000 0.459 105 R N 3.969 124.506 120.500 0.060 0.000 2.351 105 R HA 0.048 4.388 4.340 0.000 0.000 0.321 105 R C -0.544 175.699 176.300 -0.096 0.000 1.182 105 R CA -0.622 55.355 56.100 -0.205 0.000 1.011 105 R CB -0.558 29.608 30.300 -0.223 0.000 1.048 105 R HN 0.670 nan 8.270 nan 0.000 0.490 106 D N 2.539 122.895 120.400 -0.074 0.000 2.359 106 D HA -0.025 4.615 4.640 0.000 0.000 0.273 106 D C 0.107 176.380 176.300 -0.045 0.000 1.362 106 D CA -0.021 53.958 54.000 -0.034 0.000 1.010 106 D CB 0.476 41.270 40.800 -0.010 0.000 1.090 106 D HN 0.287 nan 8.370 nan 0.000 0.521 107 A N 3.951 126.751 122.820 -0.035 0.000 3.033 107 A HA 0.097 4.417 4.320 0.000 0.000 0.250 107 A C 0.571 178.144 177.584 -0.019 0.000 1.633 107 A CA -0.670 51.349 52.037 -0.030 0.000 1.290 107 A CB -0.441 18.545 19.000 -0.024 0.000 1.048 107 A HN 0.427 nan 8.150 nan 0.000 0.648 108 R N 1.057 121.546 120.500 -0.017 0.000 3.657 108 R HA 0.146 4.486 4.340 0.000 0.000 0.220 108 R C 0.218 176.512 176.300 -0.010 0.000 1.548 108 R CA -0.066 56.027 56.100 -0.011 0.000 1.465 108 R CB 0.101 30.396 30.300 -0.007 0.000 1.330 108 R HN 0.761 nan 8.270 nan 0.000 0.707 109 Q N 1.231 121.026 119.800 -0.009 0.000 2.260 109 Q HA 0.227 4.567 4.340 0.000 0.000 0.238 109 Q C 0.444 176.441 176.000 -0.005 0.000 0.948 109 Q CA -0.629 55.170 55.803 -0.007 0.000 0.895 109 Q CB 1.321 30.055 28.738 -0.007 0.000 1.218 109 Q HN 0.351 nan 8.270 nan 0.000 0.470 110 V N 0.207 120.119 119.914 -0.003 0.000 3.566 110 V HA 0.165 4.285 4.120 0.000 0.000 0.301 110 V C -0.271 175.822 176.094 -0.002 0.000 1.105 110 V CA -0.377 61.922 62.300 -0.002 0.000 1.142 110 V CB 1.038 32.861 31.823 -0.001 0.000 1.107 110 V HN 0.866 nan 8.190 nan 0.000 0.481 111 E N 0.930 121.129 120.200 -0.001 0.000 2.216 111 E HA 0.421 4.771 4.350 0.000 0.000 0.279 111 E C 0.043 176.642 176.600 -0.001 0.000 0.997 111 E CA -0.641 55.758 56.400 -0.002 0.000 0.817 111 E CB 0.963 30.662 29.700 -0.002 0.000 1.096 111 E HN 0.851 nan 8.360 nan 0.000 0.393 112 R N 3.198 123.697 120.500 -0.001 0.000 2.449 112 R HA 0.114 4.454 4.340 0.000 0.000 0.296 112 R C 0.016 176.315 176.300 -0.001 0.000 1.047 112 R CA -0.449 55.651 56.100 -0.001 0.000 1.018 112 R CB 0.509 30.809 30.300 -0.001 0.000 0.962 112 R HN 0.255 nan 8.270 nan 0.000 0.428 113 K N 3.375 123.775 120.400 -0.001 0.000 2.511 113 K HA -0.061 4.259 4.320 0.000 0.000 0.280 113 K C -0.774 175.825 176.600 -0.002 0.000 1.008 113 K CA 0.493 56.779 56.287 -0.001 0.000 1.050 113 K CB 0.483 32.983 32.500 0.000 0.000 0.889 113 K HN 0.589 nan 8.250 nan 0.000 0.484 114 K N 3.650 124.048 120.400 -0.003 0.000 2.265 114 K HA 0.135 4.455 4.320 0.000 0.000 0.267 114 K C -0.629 175.968 176.600 -0.006 0.000 0.994 114 K CA -0.731 55.553 56.287 -0.005 0.000 0.860 114 K CB 2.011 34.507 32.500 -0.007 0.000 1.099 114 K HN 0.415 nan 8.250 nan 0.000 0.448 115 V N 3.320 123.231 119.914 -0.006 0.000 2.726 115 V HA 0.036 4.156 4.120 0.000 0.000 0.304 115 V C 1.083 177.172 176.094 -0.009 0.000 1.115 115 V CA 2.254 64.550 62.300 -0.006 0.000 1.264 115 V CB -0.369 31.450 31.823 -0.006 0.000 0.867 115 V HN 1.077 nan 8.190 nan 0.000 0.498 116 G N 4.392 113.187 108.800 -0.008 0.000 2.175 116 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 116 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 116 G C -0.199 174.695 174.900 -0.011 0.000 0.982 116 G CA 0.194 45.288 45.100 -0.011 0.000 0.641 116 G HN 1.047 nan 8.290 nan 0.000 0.527 117 L N 0.080 121.298 121.223 -0.007 0.000 2.362 117 L HA 0.489 4.829 4.340 0.000 0.000 0.275 117 L C 1.769 178.639 176.870 0.000 0.000 0.998 117 L CA -1.251 53.586 54.840 -0.004 0.000 0.820 117 L CB 1.478 43.533 42.059 -0.006 0.000 1.270 117 L HN -0.004 nan 8.230 nan 0.000 0.415 118 R N 2.083 122.586 120.500 0.004 0.000 2.170 118 R HA -0.131 4.209 4.340 0.000 0.000 0.242 118 R C -0.287 176.015 176.300 0.004 0.000 1.145 118 R CA 1.131 57.234 56.100 0.006 0.000 0.984 118 R CB -0.212 30.093 30.300 0.009 0.000 0.869 118 R HN 0.592 nan 8.270 nan 0.000 0.455 119 K N -3.066 117.336 120.400 0.003 0.000 2.372 119 K HA 0.367 4.687 4.320 0.000 0.000 0.354 119 K C -0.203 176.398 176.600 0.001 0.000 1.394 119 K CA 0.150 56.438 56.287 0.002 0.000 1.138 119 K CB 0.684 33.185 32.500 0.003 0.000 1.399 119 K HN -0.062 nan 8.250 nan 0.000 0.480 120 A N 2.382 125.202 122.820 -0.000 0.000 1.344 120 A HA -0.354 3.966 4.320 0.000 0.000 0.222 120 A C 1.355 178.938 177.584 -0.002 0.000 0.364 120 A CA 1.934 53.970 52.037 -0.001 0.000 1.096 120 A CB -1.227 17.773 19.000 -0.000 0.000 1.468 120 A HN 0.753 nan 8.150 nan 0.000 0.722 121 R N -1.756 118.744 120.500 -0.000 0.000 2.444 121 R HA 0.156 4.496 4.340 0.000 0.000 0.201 121 R C 0.938 177.239 176.300 0.002 0.000 0.861 121 R CA 0.420 56.520 56.100 -0.000 0.000 1.034 121 R CB -0.316 29.985 30.300 0.001 0.000 1.347 121 R HN 0.564 nan 8.270 nan 0.000 0.659 122 R N 3.277 123.779 120.500 0.005 0.000 3.253 122 R HA -0.084 4.256 4.340 0.000 0.000 0.319 122 R C -0.169 176.137 176.300 0.009 0.000 1.047 122 R CA 0.223 56.328 56.100 0.009 0.000 0.970 122 R CB -0.717 29.588 30.300 0.009 0.000 1.000 122 R HN -0.111 nan 8.270 nan 0.000 0.423 123 R N 4.829 125.335 120.500 0.011 0.000 2.438 123 R HA 0.319 4.659 4.340 0.000 0.000 0.287 123 R C -2.132 174.185 176.300 0.028 0.000 1.077 123 R CA -1.405 54.701 56.100 0.009 0.000 1.034 123 R CB 0.476 30.776 30.300 0.000 0.000 0.993 123 R HN 0.391 nan 8.270 nan 0.000 0.459 124 P HA 0.192 nan 4.420 nan 0.000 0.276 124 P C -1.183 176.179 177.300 0.103 0.000 1.261 124 P CA -0.571 62.561 63.100 0.053 0.000 0.800 124 P CB 0.747 32.471 31.700 0.041 0.000 1.066 125 Q N 0.364 120.245 119.800 0.136 0.000 2.189 125 Q HA 0.574 4.914 4.340 0.000 0.000 0.193 125 Q C -0.360 175.861 176.000 0.368 0.000 1.034 125 Q CA -0.136 55.816 55.803 0.249 0.000 1.062 125 Q CB 0.103 28.912 28.738 0.118 0.000 1.118 125 Q HN 0.581 nan 8.270 nan 0.000 0.569 126 F N -2.711 117.239 119.950 -0.000 0.000 2.514 126 F HA 0.480 5.007 4.527 0.000 0.000 0.374 126 F C -0.351 175.449 175.800 -0.000 0.000 1.532 126 F CA -0.966 57.034 58.000 -0.000 0.000 1.082 126 F CB 0.138 39.138 39.000 -0.000 0.000 1.610 126 F HN 0.476 nan 8.300 nan 0.000 0.531 127 S N 0.115 115.740 115.700 -0.125 0.000 2.612 127 S HA 0.237 4.707 4.470 0.000 0.000 0.253 127 S C 0.995 175.526 174.600 -0.114 0.000 1.346 127 S CA 0.219 58.311 58.200 -0.180 0.000 0.976 127 S CB 0.903 64.043 63.200 -0.100 0.000 0.949 127 S HN 0.654 nan 8.310 nan 0.000 0.584 128 K N -0.081 120.257 120.400 -0.103 0.000 3.274 128 K HA -0.211 4.109 4.320 0.000 0.000 0.300 128 K C 0.069 176.630 176.600 -0.064 0.000 1.230 128 K CA 1.446 57.695 56.287 -0.063 0.000 0.884 128 K CB -1.865 30.618 32.500 -0.029 0.000 1.242 128 K HN 0.853 nan 8.250 nan 0.000 0.467 129 R N 0.000 120.424 120.500 -0.126 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 129 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535