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 2oiw_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXFTTVITP RVSETDGVGH INNTTVPVWF EAGRHEIFKL FTPDLSFKRW DATA SEQUENCE RXVIIRXEVD YVNQXYYGQD VTVYTGIERI GNTSLTIYEE IHQNGVVCAK DATA SEQUENCE GRSVYVNFNF DTGRPEPIPD DIRVKLREHV WQP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.403 175.510 -0.179 0.000 1.280 -1 N CA 0.000 52.932 53.050 -0.196 0.000 0.885 -1 N CB 0.000 38.308 38.487 -0.298 0.000 1.341 3 T N 1.461 116.075 114.554 0.101 0.000 2.792 3 T HA 0.662 5.012 4.350 0.000 0.000 0.280 3 T C -0.764 173.858 174.700 -0.131 0.000 0.990 3 T CA -0.639 61.383 62.100 -0.130 0.000 0.960 3 T CB 1.573 70.341 68.868 -0.166 0.000 0.939 3 T HN 0.519 nan 8.240 nan 0.000 0.439 4 T N 2.815 117.245 114.554 -0.207 0.000 2.847 4 T HA 0.447 4.797 4.350 0.000 0.000 0.291 4 T C -0.087 174.467 174.700 -0.244 0.000 0.998 4 T CA -0.544 61.447 62.100 -0.181 0.000 0.967 4 T CB 1.108 69.899 68.868 -0.129 0.000 0.954 4 T HN 0.328 nan 8.240 nan 0.000 0.441 5 V N 5.278 125.062 119.914 -0.216 0.000 2.432 5 V HA 0.501 4.621 4.120 0.000 0.000 0.275 5 V C -0.008 175.943 176.094 -0.238 0.000 1.043 5 V CA -0.560 61.605 62.300 -0.225 0.000 0.925 5 V CB 0.874 32.596 31.823 -0.168 0.000 0.985 5 V HN 0.785 nan 8.190 nan 0.000 0.466 6 I N 3.268 123.646 120.570 -0.320 0.000 2.545 6 I HA 0.352 4.522 4.170 0.000 0.000 0.292 6 I C 0.022 175.936 176.117 -0.338 0.000 1.040 6 I CA -0.380 60.693 61.300 -0.377 0.000 1.068 6 I CB 2.504 40.102 38.000 -0.670 0.000 1.251 6 I HN 0.470 nan 8.210 nan 0.000 0.424 7 T N 6.552 120.984 114.554 -0.204 0.000 2.727 7 T HA 0.294 4.644 4.350 0.000 0.000 0.298 7 T C -2.350 172.349 174.700 -0.002 0.000 0.942 7 T CA -1.111 60.927 62.100 -0.102 0.000 0.997 7 T CB 0.569 69.413 68.868 -0.039 0.000 0.917 7 T HN 0.243 nan 8.240 nan 0.000 0.487 8 P HA 0.196 nan 4.420 nan 0.000 0.268 8 P C -0.077 177.495 177.300 0.454 0.000 1.208 8 P CA -0.211 63.116 63.100 0.379 0.000 0.777 8 P CB 0.643 32.614 31.700 0.451 0.000 0.875 9 R N 1.077 121.813 120.500 0.393 0.000 2.832 9 R HA 0.360 4.700 4.340 0.000 0.000 0.271 9 R C 1.002 177.254 176.300 -0.081 0.000 0.996 9 R CA -0.970 55.248 56.100 0.197 0.000 0.977 9 R CB 0.897 31.276 30.300 0.131 0.000 1.168 9 R HN 0.092 nan 8.270 nan 0.000 0.482 10 V N 0.847 120.511 119.914 -0.416 0.000 2.343 10 V HA -0.259 3.861 4.120 0.000 0.000 0.247 10 V C 2.146 178.100 176.094 -0.234 0.000 1.051 10 V CA 2.559 64.512 62.300 -0.579 0.000 1.036 10 V CB -0.490 31.032 31.823 -0.502 0.000 0.654 10 V HN 0.985 nan 8.190 nan 0.000 0.451 11 S N -0.376 115.245 115.700 -0.131 0.000 2.507 11 S HA -0.158 4.312 4.470 0.000 0.000 0.235 11 S C 1.562 176.123 174.600 -0.065 0.000 0.988 11 S CA 1.269 59.422 58.200 -0.079 0.000 0.944 11 S CB -0.427 62.745 63.200 -0.047 0.000 0.762 11 S HN 0.741 nan 8.310 nan 0.000 0.526 12 E N 1.658 121.830 120.200 -0.047 0.000 2.481 12 E HA 0.038 4.388 4.350 0.000 0.000 0.195 12 E C 0.833 177.383 176.600 -0.082 0.000 1.047 12 E CA 0.653 57.016 56.400 -0.063 0.000 0.867 12 E CB 0.160 29.862 29.700 0.004 0.000 0.858 12 E HN 0.802 nan 8.360 nan 0.000 0.513 13 T N -0.329 114.190 114.554 -0.058 0.000 2.824 13 T HA 0.271 4.621 4.350 0.000 0.000 0.277 13 T C -0.035 174.625 174.700 -0.066 0.000 0.975 13 T CA -0.908 61.167 62.100 -0.041 0.000 0.966 13 T CB 1.447 70.313 68.868 -0.002 0.000 1.054 13 T HN -0.064 nan 8.240 nan 0.000 0.533 14 D N -1.736 118.625 120.400 -0.065 0.000 2.687 14 D HA 0.464 5.104 4.640 0.000 0.000 0.264 14 D C 1.467 177.724 176.300 -0.073 0.000 1.091 14 D CA -0.527 53.428 54.000 -0.075 0.000 1.123 14 D CB 0.280 41.028 40.800 -0.087 0.000 1.407 14 D HN 0.647 nan 8.370 nan 0.000 0.591 15 G N -0.873 107.884 108.800 -0.071 0.000 2.479 15 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 15 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 15 G C 1.249 176.096 174.900 -0.088 0.000 1.115 15 G CA 0.933 45.993 45.100 -0.066 0.000 0.757 15 G HN 0.306 nan 8.290 nan 0.000 0.560 16 V N 0.282 120.117 119.914 -0.131 0.000 2.809 16 V HA 0.241 4.361 4.120 0.000 0.000 0.256 16 V C 2.305 178.212 176.094 -0.311 0.000 1.080 16 V CA 1.478 63.650 62.300 -0.213 0.000 1.102 16 V CB -0.628 31.043 31.823 -0.255 0.000 0.705 16 V HN 0.789 nan 8.190 nan 0.000 0.475 17 G N -0.894 107.786 108.800 -0.200 0.000 2.184 17 G HA2 -0.178 3.782 3.960 0.000 0.000 0.206 17 G HA3 -0.178 3.782 3.960 0.000 0.000 0.206 17 G C -0.034 174.944 174.900 0.129 0.000 0.995 17 G CA 0.073 45.144 45.100 -0.049 0.000 0.651 17 G HN 0.632 nan 8.290 nan 0.000 0.511 18 H N -0.519 118.570 119.070 0.032 0.000 2.693 18 H HA 0.651 5.207 4.556 0.000 0.000 0.348 18 H C 0.479 175.738 175.328 -0.116 0.000 1.222 18 H CA -1.565 54.404 56.048 -0.131 0.000 1.270 18 H CB 1.244 30.820 29.762 -0.311 0.000 1.798 18 H HN 0.003 nan 8.280 nan 0.000 0.592 19 I N 2.349 122.909 120.570 -0.017 0.000 2.741 19 I HA -0.149 4.021 4.170 0.000 0.000 0.288 19 I C 0.856 176.900 176.117 -0.121 0.000 1.192 19 I CA 0.428 61.685 61.300 -0.071 0.000 1.426 19 I CB -0.607 37.340 38.000 -0.089 0.000 1.367 19 I HN 0.641 nan 8.210 nan 0.000 0.563 20 N N 5.414 124.025 118.700 -0.149 0.000 2.492 20 N HA -0.054 4.686 4.740 0.000 0.000 0.260 20 N C 1.099 176.497 175.510 -0.186 0.000 1.215 20 N CA -0.095 52.862 53.050 -0.155 0.000 0.923 20 N CB 0.809 39.212 38.487 -0.140 0.000 1.092 20 N HN 0.639 nan 8.380 nan 0.000 0.448 21 N N 1.216 119.793 118.700 -0.205 0.000 2.272 21 N HA -0.224 4.516 4.740 0.000 0.000 0.185 21 N C 1.360 176.848 175.510 -0.036 0.000 1.014 21 N CA 2.144 55.067 53.050 -0.212 0.000 0.870 21 N CB -0.339 37.848 38.487 -0.500 0.000 0.975 21 N HN 0.643 nan 8.380 nan 0.000 0.433 22 T N -4.987 109.512 114.554 -0.092 0.000 3.072 22 T HA 0.020 4.370 4.350 0.000 0.000 0.266 22 T C 1.588 176.208 174.700 -0.133 0.000 1.127 22 T CA 1.073 63.134 62.100 -0.066 0.000 1.107 22 T CB -0.636 68.193 68.868 -0.066 0.000 0.910 22 T HN 0.159 nan 8.240 nan 0.000 0.513 23 T N 1.493 115.889 114.554 -0.263 0.000 2.942 23 T HA 0.064 4.414 4.350 0.000 0.000 0.265 23 T C 2.066 176.398 174.700 -0.614 0.000 1.062 23 T CA 0.712 62.499 62.100 -0.522 0.000 1.139 23 T CB -0.343 68.070 68.868 -0.759 0.000 0.883 23 T HN 0.248 nan 8.240 nan 0.000 0.468 24 V N 2.369 122.055 119.914 -0.380 0.000 2.255 24 V HA -0.123 3.997 4.120 0.000 0.000 0.247 24 V C -0.540 175.455 176.094 -0.164 0.000 1.051 24 V CA 1.833 63.950 62.300 -0.305 0.000 1.018 24 V CB -1.438 30.308 31.823 -0.129 0.000 0.641 24 V HN 0.347 nan 8.190 nan 0.000 0.445 25 P HA -0.094 nan 4.420 nan 0.000 0.219 25 P C 1.824 179.234 177.300 0.185 0.000 1.146 25 P CA 1.083 64.307 63.100 0.207 0.000 0.808 25 P CB -0.045 31.753 31.700 0.164 0.000 0.779 26 V N -1.644 118.307 119.914 0.062 0.000 2.358 26 V HA -0.179 3.941 4.120 0.000 0.000 0.246 26 V C 2.009 178.260 176.094 0.261 0.000 1.047 26 V CA 1.513 63.881 62.300 0.112 0.000 1.035 26 V CB -1.218 30.608 31.823 0.005 0.000 0.658 26 V HN 0.138 nan 8.190 nan 0.000 0.452 27 W N -0.691 120.611 121.300 0.003 0.000 2.418 27 W HA 0.017 4.677 4.660 0.000 0.000 0.292 27 W C 2.367 178.898 176.519 0.020 0.000 1.213 27 W CA 0.249 57.568 57.345 -0.043 0.000 1.283 27 W CB -1.335 28.031 29.460 -0.157 0.000 1.119 27 W HN 0.253 nan 8.180 nan 0.000 0.542 28 F N 0.746 120.866 119.950 0.284 0.000 2.102 28 F HA -0.193 4.334 4.527 0.000 0.000 0.298 28 F C 2.429 178.332 175.800 0.170 0.000 1.105 28 F CA 1.705 59.814 58.000 0.181 0.000 1.239 28 F CB -1.362 37.720 39.000 0.137 0.000 0.991 28 F HN 0.001 nan 8.300 nan 0.000 0.474 29 E N 0.101 120.550 120.200 0.414 0.000 2.118 29 E HA -0.231 4.119 4.350 0.000 0.000 0.195 29 E C 2.324 179.109 176.600 0.308 0.000 0.992 29 E CA 1.070 57.701 56.400 0.384 0.000 0.804 29 E CB -0.171 29.781 29.700 0.420 0.000 0.741 29 E HN 0.308 nan 8.360 nan 0.000 0.458 30 A N 0.677 123.663 122.820 0.276 0.000 1.908 30 A HA -0.117 4.203 4.320 0.000 0.000 0.218 30 A C 2.379 180.027 177.584 0.106 0.000 1.181 30 A CA 1.682 53.838 52.037 0.198 0.000 0.627 30 A CB -1.060 18.037 19.000 0.161 0.000 0.818 30 A HN 0.431 nan 8.150 nan 0.000 0.445 31 G N -1.119 107.749 108.800 0.113 0.000 2.625 31 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 31 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 31 G C 1.476 176.351 174.900 -0.042 0.000 1.132 31 G CA 0.486 45.623 45.100 0.062 0.000 0.782 31 G HN 0.582 nan 8.290 nan 0.000 0.538 32 R N -1.015 119.384 120.500 -0.168 0.000 2.317 32 R HA 0.153 4.493 4.340 0.000 0.000 0.208 32 R C 1.744 177.533 176.300 -0.853 0.000 0.914 32 R CA 0.046 55.810 56.100 -0.560 0.000 1.060 32 R CB -0.181 29.621 30.300 -0.831 0.000 1.015 32 R HN 0.516 nan 8.270 nan 0.000 0.498 33 H N 1.842 120.611 119.070 -0.501 0.000 2.321 33 H HA -0.170 4.386 4.556 0.000 0.000 0.295 33 H C 1.585 176.708 175.328 -0.341 0.000 1.102 33 H CA 1.995 57.888 56.048 -0.259 0.000 1.266 33 H CB 0.356 30.048 29.762 -0.117 0.000 1.363 33 H HN 0.056 nan 8.280 nan 0.000 0.492 34 E N -0.012 119.876 120.200 -0.520 0.000 2.208 34 E HA -0.088 4.262 4.350 0.000 0.000 0.193 34 E C 2.537 178.786 176.600 -0.585 0.000 0.988 34 E CA 0.905 56.881 56.400 -0.706 0.000 0.828 34 E CB 0.004 28.875 29.700 -1.380 0.000 0.763 34 E HN 0.630 nan 8.360 nan 0.000 0.478 35 I N 0.472 120.707 120.570 -0.558 0.000 2.163 35 I HA -0.245 3.925 4.170 0.000 0.000 0.240 35 I C 2.080 178.185 176.117 -0.020 0.000 1.081 35 I CA 0.831 62.003 61.300 -0.215 0.000 1.353 35 I CB -0.361 37.521 38.000 -0.196 0.000 1.054 35 I HN -0.043 nan 8.210 nan 0.000 0.407 36 F N 1.405 121.251 119.950 -0.173 0.000 2.115 36 F HA -0.278 4.249 4.527 -0.000 0.000 0.300 36 F C 2.509 178.148 175.800 -0.267 0.000 1.092 36 F CA 1.375 59.224 58.000 -0.251 0.000 1.245 36 F CB -1.206 37.667 39.000 -0.212 0.000 0.995 36 F HN 0.036 nan 8.300 nan 0.000 0.481 37 K N -0.102 120.238 120.400 -0.101 0.000 2.097 37 K HA -0.174 4.146 4.320 0.000 0.000 0.206 37 K C 2.048 178.583 176.600 -0.109 0.000 1.049 37 K CA 0.739 56.936 56.287 -0.151 0.000 0.933 37 K CB -0.238 32.133 32.500 -0.215 0.000 0.717 37 K HN 0.084 nan 8.250 nan 0.000 0.442 38 L N 0.192 121.353 121.223 -0.103 0.000 2.042 38 L HA -0.144 4.196 4.340 0.000 0.000 0.210 38 L C 1.931 178.643 176.870 -0.263 0.000 1.076 38 L CA 1.721 56.461 54.840 -0.168 0.000 0.749 38 L CB -0.730 41.217 42.059 -0.186 0.000 0.893 38 L HN 0.149 nan 8.230 nan 0.000 0.432 39 F N -1.232 118.645 119.950 -0.122 0.000 2.293 39 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 39 F C 0.979 176.669 175.800 -0.184 0.000 1.089 39 F CA 0.677 58.589 58.000 -0.146 0.000 1.377 39 F CB -0.198 38.693 39.000 -0.181 0.000 1.051 39 F HN -0.105 nan 8.300 nan 0.000 0.511 40 T N 1.033 115.540 114.554 -0.079 0.000 3.226 40 T HA 0.198 4.548 4.350 0.000 0.000 0.378 40 T C -2.058 172.584 174.700 -0.096 0.000 1.380 40 T CA -1.079 60.947 62.100 -0.123 0.000 1.396 40 T CB 1.200 69.903 68.868 -0.276 0.000 1.044 40 T HN -0.232 nan 8.240 nan 0.000 0.586 41 P HA -0.164 nan 4.420 nan 0.000 0.217 41 P C 1.183 178.456 177.300 -0.045 0.000 1.151 41 P CA 1.293 64.358 63.100 -0.058 0.000 0.849 41 P CB 0.134 31.808 31.700 -0.043 0.000 0.787 42 D N -1.331 119.049 120.400 -0.033 0.000 2.339 42 D HA -0.016 4.624 4.640 0.000 0.000 0.217 42 D C 0.843 177.125 176.300 -0.030 0.000 1.050 42 D CA -0.146 53.842 54.000 -0.021 0.000 0.856 42 D CB -0.979 39.817 40.800 -0.008 0.000 0.922 42 D HN 0.094 nan 8.370 nan 0.000 0.518 43 L N -0.240 120.956 121.223 -0.045 0.000 4.137 43 L HA -0.232 4.108 4.340 0.000 0.000 0.421 43 L C 0.336 177.129 176.870 -0.129 0.000 1.162 43 L CA 0.385 55.202 54.840 -0.038 0.000 0.978 43 L CB -2.300 39.742 42.059 -0.028 0.000 1.957 43 L HN 0.152 nan 8.230 nan 0.000 0.978 44 S N -0.818 114.841 115.700 -0.069 0.000 2.531 44 S HA 0.331 4.801 4.470 0.000 0.000 0.279 44 S C 0.961 175.555 174.600 -0.010 0.000 1.305 44 S CA -0.405 57.758 58.200 -0.061 0.000 1.058 44 S CB 0.487 63.698 63.200 0.018 0.000 0.899 44 S HN 0.239 nan 8.310 nan 0.000 0.493 45 F N 3.558 123.578 119.950 0.117 0.000 2.407 45 F HA 0.132 4.659 4.527 -0.000 0.000 0.299 45 F C 2.104 177.934 175.800 0.051 0.000 1.097 45 F CA 0.694 58.732 58.000 0.064 0.000 1.422 45 F CB -0.202 38.711 39.000 -0.146 0.000 1.067 45 F HN 0.595 nan 8.300 nan 0.000 0.539 46 K N 0.112 120.623 120.400 0.184 0.000 2.209 46 K HA -0.080 4.240 4.320 0.000 0.000 0.204 46 K C 1.138 177.816 176.600 0.130 0.000 1.048 46 K CA 1.055 57.410 56.287 0.113 0.000 0.940 46 K CB -0.098 32.451 32.500 0.081 0.000 0.729 46 K HN 0.199 nan 8.250 nan 0.000 0.451 47 R N -0.542 120.054 120.500 0.161 0.000 2.652 47 R HA 0.095 4.435 4.340 0.000 0.000 0.372 47 R C -0.563 175.860 176.300 0.205 0.000 1.104 47 R CA -0.443 55.753 56.100 0.160 0.000 1.072 47 R CB 0.296 30.653 30.300 0.095 0.000 1.367 47 R HN 0.160 nan 8.270 nan 0.000 0.577 48 W N 3.672 125.020 121.300 0.080 0.000 2.181 48 W HA 0.076 4.736 4.660 0.000 0.000 0.335 48 W C 0.165 176.885 176.519 0.334 0.000 1.310 48 W CA 0.587 58.005 57.345 0.122 0.000 1.226 48 W CB 0.586 30.113 29.460 0.112 0.000 1.155 48 W HN 0.159 nan 8.180 nan 0.000 0.565 52 I N 5.770 126.136 120.570 -0.341 0.000 2.529 52 I HA 0.333 4.503 4.170 0.000 0.000 0.284 52 I C 1.173 177.107 176.117 -0.305 0.000 1.082 52 I CA 0.257 61.116 61.300 -0.735 0.000 1.406 52 I CB 1.058 38.592 38.000 -0.777 0.000 1.405 52 I HN 0.808 nan 8.210 nan 0.000 0.548 53 I N 4.540 124.965 120.570 -0.241 0.000 4.323 53 I HA 0.375 4.546 4.170 0.000 0.000 0.328 53 I C 0.416 176.480 176.117 -0.088 0.000 1.310 53 I CA -0.338 60.891 61.300 -0.118 0.000 1.186 53 I CB 0.147 38.110 38.000 -0.061 0.000 1.130 53 I HN 0.642 nan 8.210 nan 0.000 0.411 57 V N 1.405 121.313 119.914 -0.011 0.000 2.668 57 V HA 0.353 4.473 4.120 0.000 0.000 0.304 57 V C -1.151 174.862 176.094 -0.134 0.000 1.071 57 V CA -0.822 61.426 62.300 -0.087 0.000 0.894 57 V CB 1.971 33.694 31.823 -0.167 0.000 1.008 57 V HN 0.687 nan 8.190 nan 0.000 0.425 58 D N 3.112 123.437 120.400 -0.125 0.000 2.233 58 D HA 0.368 5.008 4.640 0.000 0.000 0.240 58 D C -1.147 175.070 176.300 -0.137 0.000 1.074 58 D CA -0.147 53.819 54.000 -0.056 0.000 0.838 58 D CB 2.002 42.816 40.800 0.023 0.000 1.124 58 D HN 0.474 nan 8.370 nan 0.000 0.475 59 Y N 1.648 121.991 120.300 0.071 0.000 2.594 59 Y HA 0.091 4.641 4.550 0.000 0.000 0.342 59 Y C 1.466 177.392 175.900 0.043 0.000 1.010 59 Y CA -0.485 57.647 58.100 0.053 0.000 1.270 59 Y CB 0.873 39.351 38.460 0.030 0.000 1.125 59 Y HN 0.177 nan 8.280 nan 0.000 0.513 60 V N 2.154 122.147 119.914 0.130 0.000 2.379 60 V HA -0.038 4.082 4.120 0.000 0.000 0.243 60 V C 0.306 176.449 176.094 0.081 0.000 1.035 60 V CA 0.879 63.234 62.300 0.091 0.000 1.035 60 V CB -0.269 31.591 31.823 0.062 0.000 0.673 60 V HN 0.627 nan 8.190 nan 0.000 0.457 61 N N -1.271 117.476 118.700 0.078 0.000 2.329 61 N HA 0.425 5.165 4.740 0.000 0.000 0.282 61 N C -0.966 174.557 175.510 0.021 0.000 1.198 61 N CA -0.723 52.358 53.050 0.051 0.000 0.790 61 N CB 1.458 39.975 38.487 0.049 0.000 1.579 61 N HN -0.021 nan 8.380 nan 0.000 0.475 65 Y N 1.843 122.305 120.300 0.271 0.000 2.497 65 Y HA 0.445 4.995 4.550 0.000 0.000 0.334 65 Y C 1.016 177.019 175.900 0.172 0.000 1.199 65 Y CA 1.586 59.805 58.100 0.199 0.000 1.425 65 Y CB 0.800 39.354 38.460 0.157 0.000 1.291 65 Y HN 0.861 nan 8.280 nan 0.000 0.562 66 G N 3.554 112.035 108.800 -0.531 0.000 2.284 66 G HA2 -0.189 3.771 3.960 0.000 0.000 0.201 66 G HA3 -0.189 3.771 3.960 0.000 0.000 0.201 66 G C -0.205 174.574 174.900 -0.201 0.000 0.998 66 G CA 0.031 44.854 45.100 -0.460 0.000 0.651 66 G HN 0.769 nan 8.290 nan 0.000 0.489 67 Q N 0.714 120.460 119.800 -0.091 0.000 2.372 67 Q HA 0.484 4.824 4.340 0.000 0.000 0.273 67 Q C -1.206 174.766 176.000 -0.047 0.000 1.078 67 Q CA -0.873 54.901 55.803 -0.048 0.000 0.806 67 Q CB 1.560 30.300 28.738 0.004 0.000 1.332 67 Q HN 0.168 nan 8.270 nan 0.000 0.435 68 D N 0.995 121.352 120.400 -0.071 0.000 2.364 68 D HA 0.179 4.819 4.640 0.000 0.000 0.236 68 D C -0.214 176.016 176.300 -0.117 0.000 1.221 68 D CA 0.300 54.233 54.000 -0.113 0.000 0.891 68 D CB 0.833 41.565 40.800 -0.113 0.000 1.190 68 D HN 0.337 nan 8.370 nan 0.000 0.449 69 V N -2.234 117.545 119.914 -0.224 0.000 3.001 69 V HA 0.776 4.896 4.120 0.000 0.000 0.314 69 V C -0.283 175.665 176.094 -0.243 0.000 1.099 69 V CA -0.652 61.522 62.300 -0.211 0.000 0.989 69 V CB 2.177 33.796 31.823 -0.339 0.000 1.040 69 V HN 0.428 nan 8.190 nan 0.000 0.434 70 T N 2.309 116.761 114.554 -0.171 0.000 2.812 70 T HA 0.622 4.972 4.350 0.000 0.000 0.282 70 T C -0.525 173.990 174.700 -0.308 0.000 0.990 70 T CA -0.349 61.563 62.100 -0.313 0.000 0.960 70 T CB 1.426 70.057 68.868 -0.396 0.000 0.948 70 T HN 0.757 nan 8.240 nan 0.000 0.438 71 V N 4.318 124.038 119.914 -0.324 0.000 2.407 71 V HA 0.413 4.533 4.120 0.000 0.000 0.278 71 V C -1.003 174.966 176.094 -0.207 0.000 1.037 71 V CA -0.804 61.431 62.300 -0.110 0.000 0.900 71 V CB 0.250 32.075 31.823 0.002 0.000 0.983 71 V HN 0.787 nan 8.190 nan 0.000 0.459 72 Y N 2.141 122.538 120.300 0.162 0.000 2.335 72 Y HA 0.614 5.164 4.550 0.000 0.000 0.338 72 Y C 0.609 176.727 175.900 0.363 0.000 0.977 72 Y CA -0.535 57.661 58.100 0.160 0.000 1.114 72 Y CB 2.120 40.615 38.460 0.059 0.000 1.182 72 Y HN 0.572 nan 8.280 nan 0.000 0.463 73 T N 2.576 117.402 114.554 0.453 0.000 2.881 73 T HA 0.672 5.022 4.350 0.000 0.000 0.291 73 T C -0.082 174.890 174.700 0.454 0.000 0.990 73 T CA -0.906 61.442 62.100 0.415 0.000 0.976 73 T CB 1.285 70.333 68.868 0.300 0.000 0.970 73 T HN 0.874 nan 8.240 nan 0.000 0.438 74 G N 1.922 111.030 108.800 0.513 0.000 2.574 74 G HA2 0.659 4.619 3.960 0.000 0.000 0.299 74 G HA3 0.659 4.619 3.960 0.000 0.000 0.299 74 G C -1.030 174.054 174.900 0.308 0.000 1.298 74 G CA -0.776 44.612 45.100 0.480 0.000 0.952 74 G HN 0.610 nan 8.290 nan 0.000 0.477 75 I N 1.343 122.062 120.570 0.248 0.000 2.337 75 I HA 0.196 4.366 4.170 0.000 0.000 0.291 75 I C 1.163 177.372 176.117 0.153 0.000 1.046 75 I CA 0.011 61.422 61.300 0.185 0.000 1.324 75 I CB 1.200 39.303 38.000 0.171 0.000 1.409 75 I HN 0.927 nan 8.210 nan 0.000 0.494 76 E N 6.366 126.633 120.200 0.111 0.000 2.140 76 E HA 0.041 4.391 4.350 0.000 0.000 0.191 76 E C 0.637 177.264 176.600 0.045 0.000 0.973 76 E CA 0.377 56.809 56.400 0.053 0.000 0.829 76 E CB 0.752 30.459 29.700 0.012 0.000 0.781 76 E HN 0.543 nan 8.360 nan 0.000 0.466 77 R N 0.268 120.806 120.500 0.064 0.000 2.566 77 R HA 0.365 4.705 4.340 0.000 0.000 0.271 77 R C -1.667 174.680 176.300 0.079 0.000 1.071 77 R CA -0.521 55.613 56.100 0.057 0.000 0.915 77 R CB 1.254 31.579 30.300 0.041 0.000 1.228 77 R HN 0.010 nan 8.270 nan 0.000 0.449 78 I N 4.139 124.753 120.570 0.073 0.000 2.330 78 I HA 0.345 4.515 4.170 0.000 0.000 0.286 78 I C 0.925 177.084 176.117 0.071 0.000 1.025 78 I CA -0.519 60.834 61.300 0.088 0.000 1.197 78 I CB 1.629 39.680 38.000 0.085 0.000 1.358 78 I HN 0.755 nan 8.210 nan 0.000 0.467 79 G N 3.732 112.577 108.800 0.075 0.000 2.582 79 G HA2 0.009 3.969 3.960 0.000 0.000 0.232 79 G HA3 0.009 3.969 3.960 0.000 0.000 0.232 79 G C 0.535 175.471 174.900 0.059 0.000 1.458 79 G CA -0.034 45.101 45.100 0.057 0.000 1.062 79 G HN 0.551 nan 8.290 nan 0.000 0.566 80 N N -1.235 117.493 118.700 0.047 0.000 2.245 80 N HA -0.065 4.675 4.740 0.000 0.000 0.185 80 N C 2.181 177.723 175.510 0.053 0.000 1.036 80 N CA 2.259 55.334 53.050 0.042 0.000 0.857 80 N CB -0.020 38.482 38.487 0.026 0.000 1.015 80 N HN 0.423 nan 8.380 nan 0.000 0.436 81 T N -2.841 111.741 114.554 0.046 0.000 3.023 81 T HA 0.304 4.654 4.350 0.000 0.000 0.253 81 T C 0.422 175.158 174.700 0.060 0.000 1.038 81 T CA -0.064 62.062 62.100 0.045 0.000 0.962 81 T CB -0.326 68.551 68.868 0.015 0.000 1.018 81 T HN 0.216 nan 8.240 nan 0.000 0.521 82 S N 1.450 117.193 115.700 0.071 0.000 2.671 82 S HA 0.855 5.325 4.470 0.000 0.000 0.299 82 S C -1.137 173.527 174.600 0.107 0.000 1.116 82 S CA -1.053 57.196 58.200 0.082 0.000 0.912 82 S CB 2.041 65.281 63.200 0.067 0.000 1.130 82 S HN 0.600 nan 8.310 nan 0.000 0.501 83 L N -1.968 119.331 121.223 0.127 0.000 2.424 83 L HA 0.891 5.231 4.340 0.000 0.000 0.258 83 L C -0.841 176.113 176.870 0.139 0.000 0.995 83 L CA -0.641 54.282 54.840 0.138 0.000 0.821 83 L CB 1.579 43.742 42.059 0.175 0.000 1.383 83 L HN 0.631 nan 8.230 nan 0.000 0.410 84 T N 2.633 117.256 114.554 0.115 0.000 2.779 84 T HA 0.702 5.052 4.350 0.000 0.000 0.280 84 T C -0.143 174.621 174.700 0.107 0.000 0.987 84 T CA -0.017 62.144 62.100 0.102 0.000 0.966 84 T CB 0.868 69.774 68.868 0.063 0.000 0.933 84 T HN 0.511 nan 8.240 nan 0.000 0.442 85 I N 3.285 123.920 120.570 0.107 0.000 2.359 85 I HA 0.358 4.529 4.170 0.000 0.000 0.294 85 I C -0.732 175.406 176.117 0.034 0.000 0.987 85 I CA -0.986 60.366 61.300 0.086 0.000 1.225 85 I CB 1.001 39.046 38.000 0.076 0.000 1.366 85 I HN 0.592 nan 8.210 nan 0.000 0.466 86 Y N 7.260 127.497 120.300 -0.105 0.000 2.342 86 Y HA 0.474 5.024 4.550 0.000 0.000 0.334 86 Y C -0.383 175.383 175.900 -0.224 0.000 1.067 86 Y CA -0.521 57.419 58.100 -0.267 0.000 1.128 86 Y CB 0.958 39.138 38.460 -0.467 0.000 1.200 86 Y HN 0.603 nan 8.280 nan 0.000 0.464 87 E N 4.044 123.550 120.200 -1.157 0.000 2.366 87 E HA 0.530 4.880 4.350 0.000 0.000 0.278 87 E C -1.789 174.536 176.600 -0.458 0.000 0.923 87 E CA -1.105 54.951 56.400 -0.574 0.000 0.761 87 E CB 2.686 32.112 29.700 -0.457 0.000 1.231 87 E HN 0.685 nan 8.360 nan 0.000 0.443 88 E N 1.646 122.006 120.200 0.265 0.000 2.367 88 E HA 0.501 4.851 4.350 0.000 0.000 0.273 88 E C -0.851 176.140 176.600 0.652 0.000 0.903 88 E CA -0.850 55.850 56.400 0.499 0.000 0.764 88 E CB 2.589 32.634 29.700 0.575 0.000 1.252 88 E HN 0.405 nan 8.360 nan 0.000 0.446 89 I N 2.003 122.873 120.570 0.502 0.000 2.406 89 I HA 0.351 4.521 4.170 0.000 0.000 0.290 89 I C -0.294 176.097 176.117 0.456 0.000 0.999 89 I CA -0.606 60.908 61.300 0.357 0.000 1.124 89 I CB 1.118 39.181 38.000 0.105 0.000 1.289 89 I HN 0.347 nan 8.210 nan 0.000 0.441 90 H N 5.128 124.323 119.070 0.208 0.000 2.529 90 H HA 0.531 5.087 4.556 0.000 0.000 0.348 90 H C -1.023 174.369 175.328 0.107 0.000 1.152 90 H CA -0.797 55.364 56.048 0.188 0.000 1.202 90 H CB 2.871 32.800 29.762 0.278 0.000 1.562 90 H HN 0.523 nan 8.280 nan 0.000 0.515 91 Q N 1.579 121.504 119.800 0.208 0.000 2.345 91 Q HA 0.131 4.471 4.340 0.000 0.000 0.275 91 Q C -0.490 175.584 176.000 0.124 0.000 1.063 91 Q CA -0.727 55.158 55.803 0.138 0.000 0.819 91 Q CB 1.557 30.373 28.738 0.129 0.000 1.356 91 Q HN 0.764 nan 8.270 nan 0.000 0.418 92 N N 1.739 120.497 118.700 0.097 0.000 2.693 92 N HA -0.238 4.502 4.740 0.000 0.000 0.249 92 N C 0.289 175.851 175.510 0.085 0.000 1.119 92 N CA 2.135 55.231 53.050 0.077 0.000 0.717 92 N CB -1.126 37.402 38.487 0.068 0.000 1.071 92 N HN 1.075 nan 8.380 nan 0.000 0.555 93 G N -2.901 105.974 108.800 0.125 0.000 2.143 93 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 93 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 93 G C -0.138 174.824 174.900 0.103 0.000 0.991 93 G CA 0.344 45.528 45.100 0.141 0.000 0.689 93 G HN 0.768 nan 8.290 nan 0.000 0.522 94 V N 0.588 120.540 119.914 0.065 0.000 2.540 94 V HA 0.536 4.656 4.120 0.000 0.000 0.302 94 V C 0.763 176.768 176.094 -0.147 0.000 1.035 94 V CA -0.960 61.327 62.300 -0.022 0.000 0.873 94 V CB 2.065 33.900 31.823 0.021 0.000 0.992 94 V HN 0.276 nan 8.190 nan 0.000 0.428 95 V N 3.937 123.666 119.914 -0.307 0.000 2.450 95 V HA -0.006 4.114 4.120 0.000 0.000 0.281 95 V C 0.955 176.999 176.094 -0.082 0.000 1.019 95 V CA 0.245 62.316 62.300 -0.382 0.000 1.062 95 V CB 0.350 32.004 31.823 -0.281 0.000 0.979 95 V HN 1.166 nan 8.190 nan 0.000 0.477 96 C N 3.615 122.921 119.300 0.010 0.000 2.700 96 C HA 0.632 5.092 4.460 0.000 0.000 0.297 96 C C 1.123 176.162 174.990 0.080 0.000 1.293 96 C CA 0.330 59.386 59.018 0.063 0.000 1.756 96 C CB -0.506 27.288 27.740 0.091 0.000 2.210 96 C HN 0.936 nan 8.230 nan 0.000 0.553 97 A N 0.433 123.312 122.820 0.099 0.000 2.520 97 A HA 0.711 5.031 4.320 0.000 0.000 0.298 97 A C -1.295 176.409 177.584 0.199 0.000 1.051 97 A CA -0.401 51.684 52.037 0.080 0.000 0.690 97 A CB 1.061 20.044 19.000 -0.028 0.000 1.281 97 A HN 0.337 nan 8.150 nan 0.000 0.402 98 K N 0.680 121.167 120.400 0.146 0.000 2.378 98 K HA 0.665 4.985 4.320 0.000 0.000 0.252 98 K C -0.308 176.286 176.600 -0.011 0.000 0.931 98 K CA -0.560 55.783 56.287 0.093 0.000 0.794 98 K CB 2.679 35.246 32.500 0.113 0.000 1.181 98 K HN 0.974 nan 8.250 nan 0.000 0.425 99 G N 1.741 110.349 108.800 -0.320 0.000 2.619 99 G HA2 0.605 4.565 3.960 0.000 0.000 0.296 99 G HA3 0.605 4.565 3.960 0.000 0.000 0.296 99 G C -1.265 173.375 174.900 -0.433 0.000 1.334 99 G CA -0.596 44.204 45.100 -0.501 0.000 0.934 99 G HN 0.397 nan 8.290 nan 0.000 0.476 100 R N -0.285 120.070 120.500 -0.243 0.000 2.621 100 R HA 0.689 5.029 4.340 0.000 0.000 0.284 100 R C -0.848 175.393 176.300 -0.098 0.000 0.998 100 R CA -0.612 55.415 56.100 -0.122 0.000 0.895 100 R CB 2.346 32.640 30.300 -0.010 0.000 1.195 100 R HN 0.780 nan 8.270 nan 0.000 0.450 101 S N 0.268 115.947 115.700 -0.036 0.000 2.569 101 S HA 0.638 5.108 4.470 0.000 0.000 0.280 101 S C -0.902 173.757 174.600 0.100 0.000 1.111 101 S CA -0.797 57.422 58.200 0.033 0.000 0.887 101 S CB 2.208 65.470 63.200 0.105 0.000 1.095 101 S HN 0.193 nan 8.310 nan 0.000 0.476 102 V N 2.385 122.331 119.914 0.053 0.000 2.444 102 V HA 0.515 4.635 4.120 0.000 0.000 0.294 102 V C -1.532 174.576 176.094 0.024 0.000 1.022 102 V CA -0.534 61.812 62.300 0.077 0.000 0.850 102 V CB 0.722 32.562 31.823 0.030 0.000 0.992 102 V HN 0.915 nan 8.190 nan 0.000 0.426 103 Y N 2.522 122.847 120.300 0.040 0.000 2.487 103 Y HA 0.700 5.250 4.550 0.000 0.000 0.337 103 Y C 0.137 176.034 175.900 -0.004 0.000 1.076 103 Y CA -0.766 57.352 58.100 0.030 0.000 1.115 103 Y CB 2.218 40.698 38.460 0.033 0.000 1.235 103 Y HN 0.383 nan 8.280 nan 0.000 0.468 104 V N 2.338 122.326 119.914 0.124 0.000 2.547 104 V HA 0.238 4.358 4.120 0.000 0.000 0.299 104 V C -0.478 175.629 176.094 0.022 0.000 1.040 104 V CA -1.163 61.182 62.300 0.076 0.000 0.913 104 V CB 1.727 33.608 31.823 0.096 0.000 0.992 104 V HN 0.705 nan 8.190 nan 0.000 0.449 105 N N 3.429 122.107 118.700 -0.036 0.000 2.415 105 N HA 0.168 4.908 4.740 0.000 0.000 0.250 105 N C -1.190 174.311 175.510 -0.015 0.000 1.127 105 N CA 0.016 53.011 53.050 -0.093 0.000 0.945 105 N CB 0.055 38.550 38.487 0.014 0.000 1.196 105 N HN 0.504 nan 8.380 nan 0.000 0.499 106 F N 3.536 123.379 119.950 -0.178 0.000 2.385 106 F HA 0.368 4.895 4.527 -0.000 0.000 0.360 106 F C 0.272 175.888 175.800 -0.308 0.000 1.122 106 F CA -0.983 56.837 58.000 -0.300 0.000 1.090 106 F CB 0.692 39.379 39.000 -0.521 0.000 1.150 106 F HN 0.372 nan 8.300 nan 0.000 0.472 107 N N 6.091 124.517 118.700 -0.457 0.000 2.482 107 N HA 0.030 4.770 4.740 0.000 0.000 0.242 107 N C 0.546 175.958 175.510 -0.162 0.000 1.100 107 N CA 0.132 53.066 53.050 -0.194 0.000 0.946 107 N CB 0.090 38.484 38.487 -0.155 0.000 1.227 107 N HN 0.581 nan 8.380 nan 0.000 0.508 108 F N 0.935 121.005 119.950 0.200 0.000 2.546 108 F HA -0.060 4.467 4.527 0.000 0.000 0.298 108 F C 1.847 177.728 175.800 0.135 0.000 1.120 108 F CA 0.533 58.692 58.000 0.265 0.000 1.456 108 F CB 0.288 39.449 39.000 0.268 0.000 1.088 108 F HN 0.405 nan 8.300 nan 0.000 0.572 109 D N -0.758 119.770 120.400 0.214 0.000 2.162 109 D HA -0.082 4.559 4.640 0.000 0.000 0.205 109 D C 2.338 178.678 176.300 0.065 0.000 0.964 109 D CA 2.004 56.082 54.000 0.129 0.000 0.847 109 D CB -0.417 40.440 40.800 0.095 0.000 0.988 109 D HN 0.280 nan 8.370 nan 0.000 0.480 110 T N -3.068 111.490 114.554 0.006 0.000 3.081 110 T HA 0.328 4.678 4.350 0.000 0.000 0.250 110 T C 1.653 176.310 174.700 -0.071 0.000 1.100 110 T CA 0.801 62.879 62.100 -0.037 0.000 1.038 110 T CB 0.689 69.516 68.868 -0.069 0.000 0.962 110 T HN 0.191 nan 8.240 nan 0.000 0.516 111 G N 1.120 109.872 108.800 -0.081 0.000 2.179 111 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 111 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 111 G C 0.188 174.915 174.900 -0.289 0.000 0.977 111 G CA 0.197 45.269 45.100 -0.048 0.000 0.641 111 G HN 0.708 nan 8.290 nan 0.000 0.533 112 R N -0.138 120.021 120.500 -0.569 0.000 2.905 112 R HA 0.508 4.848 4.340 0.000 0.000 0.260 112 R C -2.787 172.914 176.300 -0.998 0.000 1.086 112 R CA -2.097 53.563 56.100 -0.733 0.000 0.978 112 R CB 1.607 31.731 30.300 -0.294 0.000 1.215 112 R HN -0.023 nan 8.270 nan 0.000 0.480 113 P HA -0.015 nan 4.420 nan 0.000 0.266 113 P C -1.221 175.927 177.300 -0.252 0.000 1.195 113 P CA 0.296 63.156 63.100 -0.400 0.000 0.768 113 P CB 0.509 32.127 31.700 -0.137 0.000 0.838 114 E N 4.068 124.167 120.200 -0.168 0.000 2.158 114 E HA 0.333 4.683 4.350 0.000 0.000 0.271 114 E C -2.476 174.117 176.600 -0.012 0.000 0.911 114 E CA -2.977 53.372 56.400 -0.084 0.000 0.767 114 E CB 0.871 30.537 29.700 -0.056 0.000 1.120 114 E HN 0.238 nan 8.360 nan 0.000 0.405 115 P HA -0.020 nan 4.420 nan 0.000 0.265 115 P C -0.412 176.925 177.300 0.062 0.000 1.187 115 P CA 0.378 63.495 63.100 0.028 0.000 0.766 115 P CB 0.329 32.037 31.700 0.014 0.000 0.820 116 I N 5.361 125.993 120.570 0.103 0.000 2.662 116 I HA -0.002 4.168 4.170 0.000 0.000 0.285 116 I C -1.705 174.449 176.117 0.062 0.000 1.161 116 I CA -1.418 59.973 61.300 0.152 0.000 1.415 116 I CB -0.203 37.920 38.000 0.205 0.000 1.385 116 I HN 0.220 nan 8.210 nan 0.000 0.552 117 P HA -0.006 nan 4.420 nan 0.000 0.268 117 P C 0.212 177.497 177.300 -0.025 0.000 1.208 117 P CA -0.138 62.958 63.100 -0.006 0.000 0.777 117 P CB 0.560 32.245 31.700 -0.025 0.000 0.875 118 D N 1.215 121.604 120.400 -0.019 0.000 2.182 118 D HA -0.181 4.459 4.640 0.000 0.000 0.201 118 D C 1.357 177.636 176.300 -0.035 0.000 0.986 118 D CA 1.381 55.370 54.000 -0.019 0.000 0.847 118 D CB -0.267 40.525 40.800 -0.013 0.000 0.942 118 D HN 0.574 nan 8.370 nan 0.000 0.467 119 D N 0.804 121.175 120.400 -0.048 0.000 2.117 119 D HA -0.141 4.499 4.640 0.000 0.000 0.198 119 D C 2.306 178.553 176.300 -0.089 0.000 0.982 119 D CA 0.479 54.444 54.000 -0.058 0.000 0.828 119 D CB -0.677 40.090 40.800 -0.055 0.000 0.967 119 D HN 0.280 nan 8.370 nan 0.000 0.464 120 I N 0.430 120.913 120.570 -0.145 0.000 2.252 120 I HA -0.181 3.989 4.170 0.000 0.000 0.245 120 I C 3.018 179.052 176.117 -0.139 0.000 1.102 120 I CA 0.702 61.858 61.300 -0.240 0.000 1.385 120 I CB -0.361 37.327 38.000 -0.519 0.000 1.064 120 I HN -0.073 nan 8.210 nan 0.000 0.414 121 R N 0.972 121.426 120.500 -0.076 0.000 2.096 121 R HA -0.178 4.162 4.340 0.000 0.000 0.240 121 R C 2.334 178.629 176.300 -0.009 0.000 1.139 121 R CA 1.907 57.998 56.100 -0.016 0.000 0.952 121 R CB -0.261 30.040 30.300 0.001 0.000 0.854 121 R HN 0.167 nan 8.270 nan 0.000 0.436 122 V N 1.261 121.163 119.914 -0.021 0.000 2.343 122 V HA -0.264 3.856 4.120 0.000 0.000 0.247 122 V C 2.212 178.299 176.094 -0.012 0.000 1.051 122 V CA 2.044 64.334 62.300 -0.017 0.000 1.036 122 V CB -0.417 31.393 31.823 -0.021 0.000 0.654 122 V HN 0.390 nan 8.190 nan 0.000 0.451 123 K N -0.227 120.167 120.400 -0.010 0.000 2.057 123 K HA -0.044 4.276 4.320 0.000 0.000 0.206 123 K C 2.119 178.778 176.600 0.098 0.000 1.050 123 K CA 1.153 57.457 56.287 0.028 0.000 0.935 123 K CB -0.310 32.200 32.500 0.018 0.000 0.715 123 K HN 0.334 nan 8.250 nan 0.000 0.439 124 L N 0.681 121.950 121.223 0.078 0.000 2.127 124 L HA -0.180 4.160 4.340 0.000 0.000 0.211 124 L C 2.487 179.421 176.870 0.107 0.000 1.089 124 L CA 1.115 56.041 54.840 0.143 0.000 0.757 124 L CB -0.297 41.829 42.059 0.112 0.000 0.899 124 L HN 0.145 nan 8.230 nan 0.000 0.434 125 R N 0.093 120.617 120.500 0.040 0.000 2.241 125 R HA -0.149 4.191 4.340 0.000 0.000 0.224 125 R C 1.832 178.094 176.300 -0.063 0.000 1.101 125 R CA 0.863 56.965 56.100 0.003 0.000 0.995 125 R CB -0.003 30.293 30.300 -0.007 0.000 0.870 125 R HN 0.455 nan 8.270 nan 0.000 0.463 126 E N -1.044 119.074 120.200 -0.137 0.000 2.418 126 E HA -0.104 4.246 4.350 0.000 0.000 0.197 126 E C 0.210 176.415 176.600 -0.658 0.000 1.026 126 E CA 0.617 56.782 56.400 -0.391 0.000 0.862 126 E CB 0.249 29.636 29.700 -0.522 0.000 0.799 126 E HN 0.463 nan 8.360 nan 0.000 0.518 127 H N -0.473 118.528 119.070 -0.115 0.000 2.637 127 H HA 0.138 4.694 4.556 0.000 0.000 0.245 127 H C -0.030 175.252 175.328 -0.077 0.000 1.190 127 H CA -0.212 55.698 56.048 -0.231 0.000 0.934 127 H CB 0.226 29.679 29.762 -0.515 0.000 1.950 127 H HN -0.015 nan 8.280 nan 0.000 0.614 128 V N -1.132 118.815 119.914 0.056 0.000 2.732 128 V HA 0.370 4.490 4.120 0.000 0.000 0.297 128 V C -0.584 175.643 176.094 0.222 0.000 1.060 128 V CA -0.359 62.018 62.300 0.128 0.000 1.038 128 V CB 1.885 33.759 31.823 0.086 0.000 1.003 128 V HN 0.389 nan 8.190 nan 0.000 0.481 129 W N 6.705 128.024 121.300 0.032 0.000 3.097 129 W HA 0.491 5.151 4.660 0.000 0.000 0.325 129 W C -1.275 175.268 176.519 0.040 0.000 1.056 129 W CA -0.949 56.422 57.345 0.044 0.000 1.254 129 W CB 1.495 31.013 29.460 0.097 0.000 1.202 129 W HN 0.820 nan 8.180 nan 0.000 0.400 130 Q N 6.609 126.454 119.800 0.076 0.000 2.348 130 Q HA 0.535 4.876 4.340 0.000 0.000 0.265 130 Q C -2.065 173.780 176.000 -0.259 0.000 0.998 130 Q CA -1.612 54.077 55.803 -0.190 0.000 0.831 130 Q CB 2.099 30.779 28.738 -0.097 0.000 1.251 130 Q HN 0.368 nan 8.270 nan 0.000 0.456 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P CA 0.000 62.820 63.100 -0.467 0.000 0.800 131 P CB 0.000 31.136 31.700 -0.941 0.000 0.726